Gisbert Schneider - Publications

Affiliations: 
Goethe-Universität Frankfurt am Main, Germany 
Area:
Cheminformatics
Website:
http://www.modlab.de

315 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Wu N, Olechwier AM, Brunner C, Edwards PC, Tsai CJ, Tate CG, Schertler GFX, Schneider G, Deupi X, Zenobi R, Ma P. High-mass MALDI-MS unravels ligand-mediated G protein-coupling selectivity to GPCRs. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 34326250 DOI: 10.1073/pnas.2024146118  1
2021 Muratov EN, Amaro R, Andrade CH, Brown N, Ekins S, Fourches D, Isayev O, Kozakov D, Medina-Franco JL, Merz KM, Oprea TI, Poroikov V, Schneider G, Todd MH, Varnek A, et al. A critical overview of computational approaches employed for COVID-19 drug discovery. Chemical Society Reviews. PMID 34212944 DOI: 10.1039/d0cs01065k  0.01
2021 Friedrich L, Cingolani G, Ko YH, Iaselli M, Miciaccia M, Perrone MG, Neukirch K, Bobinger V, Merk D, Hofstetter RK, Werz O, Koeberle A, Scilimati A, Schneider G. Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase-1 Inhibitors by Automated De Novo Design. Advanced Science (Weinheim, Baden-Wurttemberg, Germany). e2100832. PMID 34176236 DOI: 10.1002/advs.202100832  1
2021 Moret M, Helmstädter M, Grisoni F, Schneider G, Merk D. Beam search for automated design and scoring of novel ROR ligands with machine intelligence. Angewandte Chemie (International Ed. in English). PMID 34165856 DOI: 10.1002/anie.202104405  1
2021 Grisoni F, Huisman BJH, Button AL, Moret M, Atz K, Merk D, Schneider G. Combining generative artificial intelligence and on-chip synthesis for de novo drug design. Science Advances. 7. PMID 34117066 DOI: 10.1126/sciadv.abg3338  1
2021 Jiménez-Luna J, Grisoni F, Weskamp N, Schneider G. Artificial intelligence in drug discovery: recent advances and future perspectives. Expert Opinion On Drug Discovery. 1-11. PMID 33779453 DOI: 10.1080/17460441.2021.1909567  0.01
2021 Grisoni F, Schneider G. Molecular Scaffold Hopping via Holistic Molecular Representation. Methods in Molecular Biology (Clifton, N.J.). 2266: 11-35. PMID 33759119 DOI: 10.1007/978-1-0716-1209-5_2  0.01
2021 Jiménez-Luna J, Skalic M, Weskamp N, Schneider G. Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment. Journal of Chemical Information and Modeling. PMID 33629843 DOI: 10.1021/acs.jcim.0c01344  0.01
2020 Schneider P, Welin M, Svensson B, Walse B, Schneider G. Virtual Screening and Design with Machine Intelligence Applied to Pim-1 Kinase Inhibitors. Molecular Informatics. 39: e2000109. PMID 33448694 DOI: 10.1002/minf.202000109  1
2020 Aeschimann W, Kammer S, Staats S, Schneider P, Schneider G, Rimbach G, Cascella M, Stocker A. Engineering of a functional γ-tocopherol transfer protein. Redox Biology. 38: 101773. PMID 33197771 DOI: 10.1016/j.redox.2020.101773  1
2020 Müller AT, Posselt G, Gabernet G, Neuhaus C, Bachler S, Blatter M, Pfeiffer B, Hiss JA, Dittrich PS, Altmann KH, Wessler S, Schneider G. Morphing of Amphipathic Helices to Explore the Activity and Selectivity of Membranolytic Antimicrobial Peptides. Biochemistry. PMID 32936629 DOI: 10.1021/acs.biochem.0c00565  1
2020 Bernegger S, Brunner C, Vizovišek M, Fonovic M, Cuciniello G, Giordano F, Stanojlovic V, Jarzab M, Simister P, Feller SM, Obermeyer G, Posselt G, Turk B, Cabrele C, Schneider G, et al. A novel FRET peptide assay reveals efficient Helicobacter pylori HtrA inhibition through zinc and copper binding. Scientific Reports. 10: 10563. PMID 32601479 DOI: 10.1038/s41598-020-67578-2  1
2020 Gunesch AP, Zapatero-Belinchon FJ, Pinkert L, Steinmann E, Manns MP, Schneider G, Pietschmann T, Brönstrup M, von Hahn T. Filovirus antiviral activity of cationic amphiphilic drugs is associated with lipophilicity and ability to induce phospholipidosis. Antimicrobial Agents and Chemotherapy. PMID 32513799 DOI: 10.1128/Aac.00143-20  0.01
2020 Hajduk J, Brunner C, Malik S, Bangerter J, Schneider G, Thomann M, Reusch D, Zenobi R. Interaction analysis of glycoengineered antibodies with CD16a: a native mass spectrometry approach. Mabs. 12: 1736975. PMID 32167012 DOI: 10.1080/19420862.2020.1736975  1
2020 Friedrich L, Byrne R, Treder A, Singh I, Bauer C, Gudermann T, Mederos Y Schnitzler M, Storch U, Schneider G. Shape Similarity by Fractal Dimensionality: An Application in the de novo Design of (-)-Englerin A Mimetics. Chemmedchem. PMID 32162837 DOI: 10.1002/cmdc.202000017  0.01
2020 Grisoni F, Moret M, Lingwood R, Schneider G. Bidirectional Molecule Generation with Recurrent Neural Networks. Journal of Chemical Information and Modeling. PMID 31904964 DOI: 10.1021/acs.jcim.9b00943  0.01
2020 Moret M, Friedrich L, Grisoni F, Merk D, Schneider G. Generative molecular design in low data regimes Nature Machine Intelligence. 2: 171-180. DOI: 10.1038/S42256-020-0160-Y  1
2019 Bauer CA, Schneider G, Göller AH. Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies. Journal of Cheminformatics. 11: 59. PMID 33430967 DOI: 10.1186/s13321-019-0381-4  1
2019 Grisoni F, Schneider G. Molecular Design with Generative Long Short-term Memory. Chimia. 73: 1006-1011. PMID 31883552 DOI: 10.2533/chimia.2019.1006  0.01
2019 Schneider P, Walters WP, Plowright AT, Sieroka N, Listgarten J, Goodnow RA, Fisher J, Jansen JM, Duca JS, Rush TS, Zentgraf M, Hill JE, Krutoholow E, Kohler M, Blaney J, ... ... Schneider G, et al. Rethinking drug design in the artificial intelligence era. Nature Reviews. Drug Discovery. PMID 31801986 DOI: 10.1038/s41573-019-0050-3  1
2019 Li X, Brunner C, Wu Y, Leka O, Schneider G, Kammerer RA. Structural Insights Into The Interaction Of Botulinum Neurotoxin A With Its Neuronal Receptor SV2C. Toxicon : Official Journal of the International Society On Toxinology. PMID 31783045 DOI: 10.1016/j.toxicon.2019.11.010  1
2019 Bruns D, Merk D, Santhana Kumar K, Baumgartner M, Schneider G. Synthetic Activators of Cell Migration Designed by Constructive Machine Learning. Chemistryopen. 8: 1303-1308. PMID 31660283 DOI: 10.1002/open.201900222  1
2019 Bruns D, Gawehn E, Kumar KS, Schneider P, Baumgartner M, Schneider G. Identification of synthetic activators of cancer cell migration by hybrid deep learning. Chembiochem : a European Journal of Chemical Biology. PMID 31418992 DOI: 10.1002/cbic.201900346  1
2019 Gabernet G, Gautschi D, Müller AT, Neuhaus CS, Armbrecht L, Dittrich PS, Hiss JA, Schneider G. In silico design and optimization of selective membranolytic anticancer peptides. Scientific Reports. 9: 11282. PMID 31375699 DOI: 10.1038/s41598-019-47568-9  1
2019 Yang X, Wang Y, Byrne R, Schneider G, Yang S. Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery. Chemical Reviews. PMID 31294972 DOI: 10.1021/acs.chemrev.8b00728  0.01
2019 Grisoni F, Merk D, Friedrich L, Schneider G. Design of natural-product-inspired multi-target ligands by machine learning. Chemmedchem. PMID 30973672 DOI: 10.1002/cmdc.201900097  1
2019 Grisoni F, Neuhaus CS, Hishinuma M, Gabernet G, Hiss JA, Kotera M, Schneider G. De novo design of anticancer peptides by ensemble artificial neural networks. Journal of Molecular Modeling. 25: 112. PMID 30953170 DOI: 10.1007/s00894-019-4007-6  1
2019 Fuchs JA, Brunner C, Schieneis P, Hiss JA, Schneider G. Identification of chemokine ligands by biochemical fragmentation and simulated peptide evolution. Angewandte Chemie (International Ed. in English). PMID 30843649 DOI: 10.1002/anie.201902022  1
2019 Schneider G, Clark DE. Automated De Novo Drug Design - "Are we nearly there yet?" Angewandte Chemie (International Ed. in English). PMID 30730601 DOI: 10.1002/anie.201814681  0.01
2019 Merk D, Grisoni F, Schaller K, Friedrich L, Schneider G. Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning. Chemistryopen. 8: 7-14. PMID 30622878 DOI: 10.1002/open.201800156  1
2019 Merk D, Grisoni F, Schaller K, Friedrich L, Schneider G. Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning. Chemistryopen. 8: 3. PMID 30622876 DOI: 10.1002/open.201800270  1
2019 Byrne R, Schneider G. In Silico Target Prediction for Small Molecules. Methods in Molecular Biology (Clifton, N.J.). 1888: 273-309. PMID 30519953 DOI: 10.1007/978-1-4939-8891-4_16  0.01
2019 Grisoni F, Schneider G. [Special Issue for Honor Award dedicating to Prof Kimito Funatsu]Molecular Design With Long Short-Term Memory Networks Journal of Computer Aided Chemistry. 20: 35-42. DOI: 10.2751/Jcac.20.35  0.01
2019 Kumar KS, Brunner C, Bruns D, Byrne R, Schneider G, Schuster M, Zerbe O, Grotzer M, Baumgartner M. Sig-02. Rational Targeting Of Pro-Invasive Fgfr Signaling In Medulloblastoma Neuro-Oncology. 21. DOI: 10.1093/Neuonc/Noz036.206  1
2018 Neuhaus C, Gabernet G, Steuer C, Root K, Hiss JA, Zenobi R, Schneider G. Simulated Molecular Evolution for Anticancer Peptide Design. Angewandte Chemie (International Ed. in English). PMID 30506920 DOI: 10.1002/Anie.201811215  1
2018 Bauer CA, Schneider G, Göller AH. Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths. Molecular Informatics. PMID 30474291 DOI: 10.1002/minf.201800115  1
2018 Grisoni F, Merk D, Byrne R, Schneider G. Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation. Scientific Reports. 8: 16469. PMID 30405170 DOI: 10.1038/s41598-018-34677-0  1
2018 Fuchs JA, Grisoni F, Kossenjans M, Hiss JA, Schneider G. Lipophilicity prediction of peptides and peptide derivatives by consensus machine learning. Medchemcomm. 9: 1538-1546. PMID 30288227 DOI: 10.1039/c8md00370j  1
2018 Brand S, Roy S, Schröder P, Rathmer B, Roos J, Kapoor S, Patil S, Pommerenke C, Maier T, Janning P, Eberth S, Steinhilber D, Schade D, Schneider G, Kumar K, et al. Combined Proteomic and In Silico Target Identification Reveal a Role for 5-Lipoxygenase in Developmental Signaling Pathways. Cell Chemical Biology. 25: 1095-1106.e23. PMID 30251630 DOI: 10.1016/J.Chembiol.2018.05.016  1
2018 Göller AH, Finkelmann AR, Goldmann D, Schneider G. MetScore: Site of Metabolism Prediction Beyond CYP P450 Enzymes. Chemmedchem. PMID 30184341 DOI: 10.1002/cmdc.201800309  1
2018 Merk D, Grisoni F, Friedrich L, Gelzinyte E, Schneider G. Scaffold hopping from synthetic RXR modulators by virtual screening and design. Medchemcomm. 9: 1289-1292. PMID 30151082 DOI: 10.1039/c8md00134k  1
2018 Allenspach MD, Fuchs JA, Doriot N, Hiss JA, Schneider G, Steuer C. Quantification of hydrolyzed peptides and proteins by amino acid fluorescence. Journal of Peptide Science : An Official Publication of the European Peptide Society. e3113. PMID 30009393 DOI: 10.1002/psc.3113  1
2018 Santhana Kumar K, Pillong M, Kunze J, Burghardt I, Weller M, Grotzer MA, Schneider G, Baumgartner M. Corrigendum: Computer-assisted quantification of motile and invasive capabilities of cancer cells. Scientific Reports. 8: 46996. PMID 29961773 DOI: 10.1038/srep46996  1
2018 Merk D, Grisoni F, Friedrich L, Gelzinyte E, Schneider G. Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics. Journal of Medicinal Chemistry. PMID 29901398 DOI: 10.1021/acs.jmedchem.8b00494  1
2018 Schneider P, Schneider G. Polypharmacological Drug-target Inference for Chemogenomics. Molecular Informatics. PMID 29797496 DOI: 10.1002/minf.201800050  1
2018 Gulbakan B, Barylyuk K, Schneider P, Pillong M, Schneider G, Zenobi R. Native electrospray ionization mass spectrometry reveals multiple facets of aptamer-ligand interactions: from mechanism to binding constants. Journal of the American Chemical Society. PMID 29733584 DOI: 10.1021/Jacs.7B13044  1
2018 Grisoni F, Neuhaus C, Gabernet G, Müller A, Hiss J, Schneider G. Designing anticancer peptides by constructive machine learning. Chemmedchem. PMID 29679519 DOI: 10.1002/cmdc.201800204  1
2018 Gawehn E, Hiss JA, Brown JB, Schneider G. Advancing drug discovery via GPU-based deep learning. Expert Opinion On Drug Discovery. 1-4. PMID 29668343 DOI: 10.1080/17460441.2018.1465407  1
2018 Köhler M, Neff C, Perez C, Brunner C, Pardon E, Steyaert J, Schneider G, Locher KP, Zenobi R. Binding Specificities of Nanobody•Membrane Protein Complexes obtained from Chemical Cross-linking and High-Mass MALDI Mass Spectrometry. Analytical Chemistry. PMID 29562137 DOI: 10.1021/Acs.Analchem.8B00236  1
2018 Glaus F, Dedic D, Tare P, Nagaraja V, Rodrigues L, Ainsa JA, Kunze J, Schneider G, Hartkoorn RC, Cole ST, Altmann KH. Total Synthesis of Ripostatin B and Structure-Activity Relationship Studies on Ripostatin Analogs. The Journal of Organic Chemistry. PMID 29542926 DOI: 10.1021/acs.joc.8b00193  1
2018 Schneider G. Generative Models for Artificially-intelligent Molecular Design. Molecular Informatics. 37. PMID 29442446 DOI: 10.1002/minf.201880131  0.01
2018 Schneider G, Baumann K. Cheminformatics and the Mean Molecular Informatics. 37: 1880132. PMID 29442445 DOI: 10.1002/Minf.201880132  1
2018 Gupta A, Müller AT, Huisman BJH, Fuchs JA, Schneider P, Schneider G. Erratum: Generative Recurrent Networks for De Novo Drug Design. Molecular Informatics. 37. PMID 29442444 DOI: 10.1002/minf.201880141  1
2018 Müller AT, Hiss JA, Schneider G. Recurrent Neural Network Model for Constructive Peptide Design. Journal of Chemical Information and Modeling. PMID 29355319 DOI: 10.1021/acs.jcim.7b00414  1
2018 Merk D, Friedrich L, Grisoni F, Schneider G. De Novo Design of Bioactive Small Molecules by Artificial Intelligence. Molecular Informatics. PMID 29319225 DOI: 10.1002/minf.201700153  1
2018 Grisoni F, Neuhaus CS, Gabernet G, Müller AT, Hiss JA, Schneider G. Front Cover: Designing Anticancer Peptides by Constructive Machine Learning (ChemMedChem 13/2018) Chemmedchem. 13: 1260-1260. DOI: 10.1002/Cmdc.201800415  1
2017 Schneider G. Automating drug discovery. Nature Reviews. Drug Discovery. PMID 29242609 DOI: 10.1038/nrd.2017.232  0.01
2017 Gupta A, Müller AT, Huisman BJH, Fuchs JA, Schneider P, Schneider G. Generative Recurrent Networks for De Novo Drug Design. Molecular Informatics. PMID 29095571 DOI: 10.1002/minf.201700111  1
2017 Waldmann H, Kremer L, Schultz-Fademrecht C, Baumann M, Habenberger P, Choidas A, Klebl B, Kordes S, Schöler HJ, Sterneckert J, Ziegler S, Schneider G. Discovery of a Novel Hedgehog Signaling Pathway Inhibitor by Cell-based Compound Discovery and Target Prediction. Angewandte Chemie (International Ed. in English). PMID 28833911 DOI: 10.1002/Anie.201707394  0.01
2017 Pillong M, Hiss JA, Schneider P, Lin YC, Posselt G, Pfeiffer B, Blatter M, Müller AT, Bachler S, Neuhaus CS, Dittrich PS, Altmann KH, Wessler S, Schneider G. Rational Design of Membrane-Pore-Forming Peptides. Small (Weinheim An Der Bergstrasse, Germany). PMID 28799716 DOI: 10.1002/smll.201701316  1
2017 Stutz K, Müller AT, Hiss JA, Schneider P, Blatter M, Pfeiffer B, Posselt G, Kanfer G, Kornmann B, Wrede P, Altmann KH, Wessler S, Schneider G. Peptide-membrane interaction between targeting and lysis. Acs Chemical Biology. PMID 28763193 DOI: 10.1021/Acschembio.7B00504  1
2017 Armbrecht L, Gabernet G, Kurth F, Hiss JA, Schneider G, Dittrich PS. Characterisation of anticancer peptides at the single-cell level. Lab On a Chip. PMID 28736788 DOI: 10.1039/c7lc00505a  1
2017 Schneider P, Schneider G. Unveiling the target promiscuity of pharmacologically active compounds in silico. Angewandte Chemie (International Ed. in English). PMID 28704574 DOI: 10.1002/anie.201706376  1
2017 Schneider P, Schneider G. Privileged Structures Revisited. Angewandte Chemie (International Ed. in English). PMID 28558125 DOI: 10.1002/anie.201702816  1
2017 Bertleff-Zieschang N, Bechold J, Grimm C, Reutlinger M, Schneider P, Schneider G, Seibel J. Exploring the structural space of galectin-1-ligand interaction. Chembiochem : a European Journal of Chemical Biology. PMID 28503789 DOI: 10.1002/cbic.201700251  1
2017 Müller AT, Gabernet G, Hiss JA, Schneider G. modlAMP: Python for antimicrobial peptides. Bioinformatics (Oxford, England). PMID 28472272 DOI: 10.1093/bioinformatics/btx285  1
2017 Finkelmann AR, Göller AH, Schneider G. Site of metabolism prediction based on ab initio derived atom representations. Chemmedchem. PMID 28322513 DOI: 10.1002/cmdc.201700097  1
2017 Reker D, Schneider P, Schneider G, Brown JB. Active learning for computational chemogenomics. Future Medicinal Chemistry. PMID 28263088 DOI: 10.4155/fmc-2016-0197  1
2017 Schneider P, Schneider G. De-orphaning the marine natural product (±)-marinopyrrole A by computational target prediction and biochemical validation. Chemical Communications (Cambridge, England). PMID 28154844 DOI: 10.1039/c6cc09693j  1
2017 Schneider P, Müller AT, Gabernet G, Button AL, Posselt G, Wessler S, Hiss JA, Schneider G. Hybrid Network Model for "Deep Learning" of Chemical Data: Application to Antimicrobial Peptides. Molecular Informatics. 36. PMID 28124834 DOI: 10.1002/minf.201600011  1
2017 Schneider G, Funatsu K, Okuno Y, Winkler D. De novo Drug Design - Ye olde Scoring Problem Revisited. Molecular Informatics. 36. PMID 28124833 DOI: 10.1002/minf.201681031  1
2017 Baumann K, Schneider G. Big Data and Deep Learning: A New Age of Molecular Informatics? Molecular Informatics. 36. PMID 28124832 DOI: 10.1002/minf.201780132  1
2017 Wessler S, Schneider G, Backert S. Bacterial serine protease HtrA as a promising new target for antimicrobial therapy? Cell Communication and Signaling : Ccs. 15: 4. PMID 28069057 DOI: 10.1186/s12964-017-0162-5  1
2017 Kumar KS, Neve A, Tripolitsioti D, Harder L, Rushing E, Bruns D, Byrne R, Schneider G, Grotzer M, Baumgartner M. Medu-49. Targeting Frs2 Restricts Brain Tissue Infiltration In Medulloblastoma Neuro-Oncology. 19. DOI: 10.1093/Neuonc/Nox083.198  1
2016 Fechner U, de Graaf C, Torda AE, Güssregen S, Evers A, Matter H, Hessler G, Richmond NJ, Schmidtke P, Segler MHS, Waller MP, Pleik S, Shea JE, Levine Z, Mullen R, ... ... Schneider G, et al. 11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015. Journal of Cheminformatics. 8: 18. PMID 29270804 DOI: 10.1186/S13321-016-0119-5  1
2016 Schneider G, Schneider P. Macromolecular target prediction by self-organizing feature maps. Expert Opinion On Drug Discovery. PMID 27997811 DOI: 10.1080/17460441.2017.1274727  1
2016 Cui J, Hollmén M, Li L, Chen Y, Proulx ST, Reker D, Schneider G, Detmar M. New use of an old drug: inhibition of breast cancer stem cells by benztropine mesylate. Oncotarget. PMID 27894093 DOI: 10.18632/Oncotarget.13537  1
2016 Müller AT, Kaymaz AC, Gabernet G, Posselt G, Wessler S, Hiss JA, Schneider G. Sparse Neural Network Models of Antimicrobial Peptide-Activity Relationships. Molecular Informatics. 35: 606-614. PMID 27870247 DOI: 10.1002/minf.201600029  1
2016 Grisoni F, Reker D, Schneider P, Friedrich L, Consonni V, Todeschini R, Koeberle A, Werz O, Schneider G. Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening. Molecular Informatics. PMID 27650559 DOI: 10.1002/minf.201600091  1
2016 Button AL, Hiss JA, Schneider P, Schneider G. Scoring of de novo Designed Chemical Entities by Macromolecular Target Prediction. Molecular Informatics. PMID 27643811 DOI: 10.1002/minf.201600110  1
2016 Schneider G, Reker D, Chen T, Hauenstein K, Schneider P, Altmann KH. Deorphaning the Macromolecular Targets of the Natural Anticancer Compound Doliculide. Angewandte Chemie (International Ed. in English). PMID 27605391 DOI: 10.1002/anie.201605707  1
2016 Bieler M, Reutlinger M, Rodrigues T, Schneider P, Kriegl JM, Schneider G. Designing Multi-target Compound Libraries with Gaussian Process Models. Molecular Informatics. 35: 192-8. PMID 27492085 DOI: 10.1002/minf.201501012  1
2016 Gawehn E, Hiss JA, Schneider G. Deep Learning in Drug Discovery. Molecular Informatics. 35: 3-14. PMID 27491648 DOI: 10.1002/minf.201501008  1
2016 Baumann K, Ecker GF, Mestres J, Schneider G. Molecular Informatics: From Models to Systems and Beyond. Molecular Informatics. 35: 2. PMID 27491647 DOI: 10.1002/Minf.201680133  1
2016 Schmidt TP, Goetz C, Huemer M, Schneider G, Wessler S. Calcium binding protects E-cadherin from cleavage by Helicobacter pylori HtrA. Gut Pathogens. 8: 29. PMID 27274359 DOI: 10.1186/s13099-016-0112-6  1
2016 Rodrigues T, Reker D, Schneider P, Schneider G. Counting on natural products for drug design. Nature Chemistry. 8: 531-41. PMID 27219696 DOI: 10.1038/nchem.2479  1
2016 Friedrich L, Rodrigues T, Neuhaus CS, Schneider P, Schneider G. From Complex Natural Products to Simple Synthetic Mimetics by Computational De Novo Design. Angewandte Chemie (International Ed. in English). PMID 27111835 DOI: 10.1002/anie.201601941  1
2016 Schmidt TP, Perna AM, Fugmann T, Böhm M, Jan Hiss, Haller S, Götz C, Tegtmeyer N, Hoy B, Rau TT, Neri D, Backert S, Schneider G, Wessler S. Identification of E-cadherin signature motifs functioning as cleavage sites for Helicobacter pylori HtrA. Scientific Reports. 6: 23264. PMID 26983597 DOI: 10.1038/srep23264  1
2016 Schneider P, Schneider G. De Novo Design at the Edge of Chaos. Journal of Medicinal Chemistry. PMID 26881908 DOI: 10.1021/acs.jmedchem.5b01849  1
2016 Kumar KS, Tripolitsioti D, Pillong M, Kunze J, Schneider G, Shalaby T, Grotzer M, Baumgartner M. MB-13aCDc FINDS bFGF-INDUCED DISSEMINATION ANTAGONIZED BY TGF-beta IN MEDULLOBLASTOMA CELLS Neuro-Oncology. 18. DOI: 10.1093/Neuonc/Now076.11  1
2016 Tripolitsioti D, Kumar KS, Neve A, Pillong M, Kunze J, Schneider G, Shalaby T, Grotzer M, Baumgartner M. Restricting growth and spreading of paediatric medulloblastoma by blocking kinase signalling-dependent brain infiltration European Journal of Cancer. 61. DOI: 10.1016/S0959-8049(16)61597-6  1
2016 Baumann K, Ecker GF, Mestres J, Schneider G. Molecular Informatics: From Models to Systems and beyond Molecular Informatics. 35: 2. DOI: 10.1002/minf.201680133  1
2016 Schneider P, Müller AT, Gabernet G, Button AL, Posselt G, Wessler S, Hiss JA, Schneider G. Hybrid Network Model for "Deep Learning" of Chemical Data: Application to Antimicrobial Peptides Molecular Informatics. DOI: 10.1002/minf.201600011  1
2016 Gawehn E, Hiss JA, Schneider G. Deep Learning in Drug Discovery Molecular Informatics. 35: 3-14. DOI: 10.1002/minf.201501008  1
2015 Baumann K, Becker GF, Mestres J, Schneider G. Systems Approaches and Big Data in Molecular Informatics. Molecular Informatics. 34: 2. PMID 27490857 DOI: 10.1002/minf.201580131  1
2015 Hiss JA, Stutz K, Posselt G, Weßler S, Schneider G. Attractors in Sequence Space: Peptide Morphing by Directed Simulated Evolution. Molecular Informatics. 34: 709-714. PMID 26779290 DOI: 10.1002/minf.201500089  1
2015 Schneider P, Röthlisberger M, Reker D, Schneider G. Spotting and designing promiscuous ligands for drug discovery. Chemical Communications (Cambridge, England). PMID 26602698 DOI: 10.1039/c5cc07506h  1
2015 Tegtmeyer N, Moodley Y, Yamaoka Y, Pernitzsch SR, Schmidt V, Traverso FR, Schmidt TP, Rad R, Yeoh KG, Bow H, Torres J, Gerhard M, Schneider G, Wessler S, Backert S. Characterization of worldwide Helicobacter pylori strains reveals genetic conservation and essentiality of serine protease HtrA. Molecular Microbiology. PMID 26568477 DOI: 10.1111/mmi.13276  1
2015 Finkelmann AR, Göller AH, Schneider G. Robust molecular representations for modelling and design derived from atomic partial charges. Chemical Communications (Cambridge, England). PMID 26568131 DOI: 10.1039/c5cc07887c  1
2015 Kumar KS, Pillong M, Kunze J, Burghardt I, Weller M, Grotzer MA, Schneider G, Baumgartner M. Computer-assisted quantification of motile and invasive capabilities of cancer cells. Scientific Reports. 5: 15338. PMID 26486848 DOI: 10.1038/srep15338  1
2015 Rodrigues T, Reker D, Welin M, Caldera M, Brunner C, Gabernet G, Schneider P, Walse B, Schneider G. De Novo Fragment Design for Drug Discovery and Chemical Biology. Angewandte Chemie (International Ed. in English). PMID 26486226 DOI: 10.1002/anie.201508055  1
2015 Thelemann J, Illarionov B, Barylyuk K, Geist J, Kirchmair J, Schneider P, Anthore L, Root K, Trapp N, Bacher A, Witschel M, Zenobi R, Fischer M, Schneider G, Diederich F. Aryl Bis-Sulfonamide Inhibitors of IspF from Arabidopsis thaliana and Plasmodium falciparum. Chemmedchem. PMID 26435072 DOI: 10.1002/Cmdc.201500382  1
2015 Henkel A, Tausch L, Pillong M, Jauch J, Karas M, Schneider G, Werz O. Boswellic acids target the human immune system-modulating antimicrobial peptide LL-37. Pharmacological Research. 102: 53-60. PMID 26361729 DOI: 10.1016/j.phrs.2015.09.002  1
2015 Lanig H, Reisen F, Whitley D, Schneider G, Banting L, Clark T. In Silico Adoption of an Orphan Nuclear Receptor NR4A1. Plos One. 10: e0135246. PMID 26270486 DOI: 10.1371/Journal.Pone.0135246  1
2015 Rodrigues T, Reker D, Kunze J, Schneider P, Schneider G. Revealing the Macromolecular Targets of Fragment-Like Natural Products. Angewandte Chemie (International Ed. in English). 54: 10516-20. PMID 26202212 DOI: 10.1002/anie.201504241  1
2015 Sabiani S, Geppert T, Engelbrecht C, Kowarz E, Schneider G, Marschalek R. Unraveling the Activation Mechanism of Taspase1 which Controls the Oncogenic AF4-MLL Fusion Protein. Ebiomedicine. 2: 386-95. PMID 26137584 DOI: 10.1016/j.ebiom.2015.04.009  1
2015 Lin YC, Lim YF, Russo E, Schneider P, Bolliger L, Edenharter A, Altmann KH, Halin C, Hiss JA, Schneider G. Multidimensional Design of Anticancer Peptides. Angewandte Chemie (International Ed. in English). 54: 10370-4. PMID 26119906 DOI: 10.1002/anie.201504018  1
2015 Perna AM, Rodrigues T, Schmidt TP, Böhm M, Stutz K, Reker D, Pfeiffer B, Altmann KH, Backert S, Wessler S, Schneider G. Fragment-Based De Novo Design Reveals a Small-Molecule Inhibitor of Helicobacter Pylori HtrA. Angewandte Chemie (International Ed. in English). PMID 26069090 DOI: 10.1002/anie.201504035  1
2015 Christen M, Marcaida MJ, Lamprakis C, Aeschimann W, Vaithilingam J, Schneider P, Hilbert M, Schneider G, Cascella M, Stocker A. Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor. Journal of Structural Biology. 190: 261-70. PMID 25987292 DOI: 10.1016/J.Jsb.2015.05.001  1
2015 Flesch D, Gabler M, Lill A, Gomez RC, Steri R, Schneider G, Stark H, Schubert-Zsilavecz M, Merk D. Fragmentation of GW4064 led to a highly potent partial farnesoid X receptor agonist with improved drug-like properties. Bioorganic & Medicinal Chemistry. 23: 3490-8. PMID 25934227 DOI: 10.1016/j.bmc.2015.04.035  1
2015 Kirchmair J, Göller AH, Lang D, Kunze J, Testa B, Wilson ID, Glen RC, Schneider G. Predicting drug metabolism: experiment and/or computation? Nature Reviews. Drug Discovery. 14: 387-404. PMID 25907346 DOI: 10.1038/Nrd4581  1
2015 Rodrigues T, Lin YC, Hartenfeller M, Renner S, Lim YF, Schneider G. Repurposing de novo designed entities reveals phosphodiesterase 3B and cathepsin L modulators. Chemical Communications (Cambridge, England). 51: 7478-81. PMID 25828577 DOI: 10.1039/c5cc01376c  1
2015 Miyao T, Reker D, Schneider P, Funatsu K, Schneider G. Chemography of natural product space. Planta Medica. 81: 429-35. PMID 25719940 DOI: 10.1055/s-0034-1396322  1
2015 Reker D, Schneider G. Active-learning strategies in computer-assisted drug discovery. Drug Discovery Today. 20: 458-65. PMID 25499665 DOI: 10.1016/j.drudis.2014.12.004  1
2015 Rodrigues T, Hauser N, Reker D, Reutlinger M, Wunderlin T, Hamon J, Koch G, Schneider G. Multidimensional de novo design reveals 5-HT2B receptor-selective ligands. Angewandte Chemie (International Ed. in English). 54: 1551-5. PMID 25475886 DOI: 10.1002/anie.201410201  1
2015 Christen M, Marcaida MJ, Lamprakis C, Aeschimann W, Vaithilingam J, Schneider P, Hilbert M, Schneider G, Cascella M, Stocker A. Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor Journal of Structural Biology. 190: 261-270. DOI: 10.1016/j.jsb.2015.05.001  1
2015 Lüthi HP, Heinen S, Schneider G, Glöss A, Brändle MP, King RA, Pyzer-Knapp E, Alharbi FH, Kais S. The quantum chemical search for novel materials and the issue of data processing: The InfoMol project Journal of Computational Science. DOI: 10.1016/J.Jocs.2015.10.003  1
2015 Rodrigues T, Schneider G. In Silico Screening: Hit Finding from Database Mining The Practice of Medicinal Chemistry: Fourth Edition. 141-160. DOI: 10.1016/B978-0-12-417205-0.00006-7  1
2015 Baumann K, Ecker GF, Mestres J, Schneider G. Systems approaches and big data in molecular informatics Molecular Informatics. 34: 2. DOI: 10.1002/minf.201580131  1
2014 Schneider G. Future De Novo Drug Design. Molecular Informatics. 33: 397-402. PMID 27485977 DOI: 10.1002/minf.201400034  0.01
2014 Todoroff N, Kunze J, Schreuder H, Hessler G, Baringhaus KH, Schneider G. Erratum: Fractal Dimensions of Macromolecular Structures. Molecular Informatics. 33: 709. PMID 27485305 DOI: 10.1002/minf.201481041  1
2014 Baumann K, Ecker GF, Mestres J, Schneider G. Molecular Informatics Going "Fully Online". Molecular Informatics. 33: 2. PMID 27485193 DOI: 10.1002/Minf.201480131  1
2014 Perna AM, Reisen F, Schmidt TP, Geppert T, Pillong M, Weisel M, Hoy B, Simister PC, Feller SM, Wessler S, Schneider G. Inhibiting Helicobacter pylori HtrA protease by addressing a computationally predicted allosteric ligand binding site. Chemical Science (Royal Society of Chemistry : 2010). 5: 3583-3590. PMID 26819700 DOI: 10.1039/C4SC01443J  1
2014 Todoroff N, Kunze J, Schreuder H, Hessler G, Baringhaus KH, Schneider G. Fractal Dimensions of Macromolecular Structures. Molecular Informatics. 33: 588-596. PMID 26213587 DOI: 10.1002/minf.201400090  1
2014 Schneider G, Reker D, Rodrigues T, Schneider P. Coping with polypharmacology by computational medicinal chemistry. Chimia. 68: 648-53. PMID 25437786 DOI: 10.2533/chimia.2014.648  1
2014 Reker D, Perna AM, Rodrigues T, Schneider P, Reutlinger M, Mönch B, Koeberle A, Lamers C, Gabler M, Steinmetz H, Müller R, Schubert-Zsilavecz M, Werz O, Schneider G. Revealing the macromolecular targets of complex natural products. Nature Chemistry. 6: 1072-8. PMID 25411885 DOI: 10.1038/Nchem.2095  1
2014 Carrasco-Gomez R, Keppner-Witter S, Hieke M, Lange L, Schneider G, Schubert-Zsilavecz M, Proschak E, Spänkuch B. Vanillin-derived antiproliferative compounds influence Plk1 activity. Bioorganic & Medicinal Chemistry Letters. 24: 5063-9. PMID 25304894 DOI: 10.1016/j.bmcl.2014.09.015  1
2014 Merk D, Lamers C, Ahmad K, Carrasco Gomez R, Schneider G, Steinhilber D, Schubert-Zsilavecz M. Extending the structure-activity relationship of anthranilic acid derivatives as farnesoid X receptor modulators: development of a highly potent partial farnesoid X receptor agonist. Journal of Medicinal Chemistry. 57: 8035-55. PMID 25255039 DOI: 10.1021/jm500937v  1
2014 Lin YC, Hiss JA, Schneider P, Thelesklaf P, Lim YF, Pillong M, Koehler FM, Dittrich PS, Halin C, Wessler S, Schneider G. Piloting the membranolytic activities of peptides with a self-organizing map. Chembiochem : a European Journal of Chemical Biology. 15: 2225-31. PMID 25204788 DOI: 10.1002/cbic.201402231  1
2014 Hanke T, Lamers C, Gomez RC, Schneider G, Werz O, Schubert-Zsilavecz M. Identification of pirinixic acid derivatives bearing a 2-aminothiazole moiety combines dual PPARα/γ activation and dual 5-LO/mPGES-1 inhibition. Bioorganic & Medicinal Chemistry Letters. 24: 3757-63. PMID 25037914 DOI: 10.1016/j.bmcl.2014.06.077  1
2014 Reker D, Seet M, Pillong M, Koch CP, Schneider P, Witschel MC, Rottmann M, Freymond C, Brun R, Schweizer B, Illarionov B, Bacher A, Fischer M, Diederich F, Schneider G. Deorphaning pyrrolopyrazines as potent multi-target antimalarial agents. Angewandte Chemie (International Ed. in English). 53: 7079-84. PMID 24895172 DOI: 10.1002/Anie.201311162  1
2014 Rodrigues T, Schneider P, Schneider G. Accessing new chemical entities through microfluidic systems. Angewandte Chemie (International Ed. in English). 53: 5750-8. PMID 24801195 DOI: 10.1002/anie.201400988  1
2014 Persch E, Bryson S, Todoroff NK, Eberle C, Thelemann J, Dirdjaja N, Kaiser M, Weber M, Derbani H, Brun R, Schneider G, Pai EF, Krauth-Siegel RL, Diederich F. Binding to large enzyme pockets: small-molecule inhibitors of trypanothione reductase. Chemmedchem. 9: 1880-91. PMID 24788386 DOI: 10.1002/Cmdc.201402032  1
2014 Schneider G. Go with the flow and accessorize your drugs. Journal of Cheminformatics. 6: O11. PMID 24765109 DOI: 10.1186/1758-2946-6-S1-O11  0.01
2014 Merk D, Gabler M, Gomez RC, Flesch D, Hanke T, Kaiser A, Lamers C, Werz O, Schneider G, Schubert-Zsilavecz M. Anthranilic acid derivatives as novel ligands for farnesoid X receptor (FXR). Bioorganic & Medicinal Chemistry. 22: 2447-60. PMID 24685112 DOI: 10.1016/j.bmc.2014.02.053  1
2014 Reutlinger M, Rodrigues T, Schneider P, Schneider G. Multi-objective molecular de novo design by adaptive fragment prioritization. Angewandte Chemie (International Ed. in English). 53: 4244-8. PMID 24623390 DOI: 10.1002/anie.201310864  1
2014 Reker D, Rodrigues T, Schneider P, Schneider G. Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus. Proceedings of the National Academy of Sciences of the United States of America. 111: 4067-72. PMID 24591595 DOI: 10.1073/pnas.1320001111  1
2014 Hiss JA, Reutlinger M, Koch CP, Perna AM, Schneider P, Rodrigues T, Haller S, Folkers G, Weber L, Baleeiro RB, Walden P, Wrede P, Schneider G. Combinatorial chemistry by ant colony optimization. Future Medicinal Chemistry. 6: 267-80. PMID 24575965 DOI: 10.4155/Fmc.13.203  1
2014 Schneider G. Breaking the data barrier in computational medicinal chemistry. Future Medicinal Chemistry. 6: 245-6. PMID 24575959 DOI: 10.4155/fmc.14.2  1
2014 Kunze J, Todoroff N, Schneider P, Rodrigues T, Geppert T, Reisen F, Schreuder H, Saas J, Hessler G, Baringhaus KH, Schneider G. Targeting dynamic pockets of HIV-1 protease by structure-based computational screening for allosteric inhibitors. Journal of Chemical Information and Modeling. 54: 987-91. PMID 24528206 DOI: 10.1021/ci400712h  1
2014 Rupp M, Bauer MR, Wilcken R, Lange A, Reutlinger M, Boeckler FM, Schneider G. Machine learning estimates of natural product conformational energies. Plos Computational Biology. 10: e1003400. PMID 24453952 DOI: 10.1371/Journal.Pcbi.1003400  1
2014 Reutlinger M, Rodrigues T, Schneider P, Schneider G. Combining on-chip synthesis of a focused combinatorial library with computational target prediction reveals imidazopyridine GPCR ligands. Angewandte Chemie (International Ed. in English). 53: 582-5. PMID 24282133 DOI: 10.1002/anie.201307786  1
2014 Rodrigues T, Schneider G. Flashback forward: Reaction-driven de novo design of bioactive compounds Synlett. 25: 170-178. DOI: 10.1055/s-0033-1340216  1
2014 Perna AM, Reisen F, Schmidt TP, Geppert T, Pillong M, Weisel M, Hoy B, Simister PC, Feller SM, Wessler S, Schneider G. Inhibiting Helicobacter pylori HtrA protease by addressing a computationally predicted allosteric ligand binding site Chemical Science. 5: 3583-3590. DOI: 10.1039/c4sc01443j  1
2014 Baumann K, Ecker GF, Mestres J, Schneider G. Editorial: Molecular informatics going fully online Molecular Informatics. 33: 2. DOI: 10.1002/minf.201480131  1
2014 Schneider G. Future de novo drug design Molecular Informatics. 33: 397-402. DOI: 10.1002/minf.201400034  1
2013 Hähnke V, Rupp M, Hartmann AK, Schneider G. Pharmacophore Alignment Search Tool (PhAST): Significance Assessment of Chemical Similarity. Molecular Informatics. 32: 625-46. PMID 27481770 DOI: 10.1002/minf.201300021  1
2013 Koch CP, Pillong M, Hiss JA, Schneider G. Computational Resources for MHC Ligand Identification. Molecular Informatics. 32: 326-36. PMID 27481589 DOI: 10.1002/minf.201300042  1
2013 Baumann K, Ecker GF, Mestres J, Schneider G. Editorial: Sustained Success of Molecular Informatics. Molecular Informatics. 32: 3. PMID 27481018 DOI: 10.1002/Minf.201380132  1
2013 Schneider G, Lin YC, Koch CP, Pillong M, Perna AM, Reutlinger M, Hiss JA. Adaptive peptide design. Chimia. 67: 859-63. PMID 24594327 DOI: 10.2533/chimia.2013.859  1
2013 Schneider G. De novo design - hop(p)ing against hope. Drug Discovery Today. Technologies. 10: e453-60. PMID 24451634 DOI: 10.1016/j.ddtec.2012.06.001  1
2013 Hanke T, Rörsch F, Thieme TM, Ferreiros N, Schneider G, Geisslinger G, Proschak E, Grösch S, Schubert-Zsilavecz M. Synthesis and pharmacological characterization of benzenesulfonamides as dual species inhibitors of human and murine mPGES-1. Bioorganic & Medicinal Chemistry. 21: 7874-83. PMID 24183739 DOI: 10.1016/j.bmc.2013.10.006  1
2013 Hanke T, Dehm F, Liening S, Popella SD, Maczewsky J, Pillong M, Kunze J, Weinigel C, Barz D, Kaiser A, Wurglics M, Lämmerhofer M, Schneider G, Sautebin L, Schubert-Zsilavecz M, et al. Aminothiazole-featured pirinixic acid derivatives as dual 5-lipoxygenase and microsomal prostaglandin E2 synthase-1 inhibitors with improved potency and efficiency in vivo. Journal of Medicinal Chemistry. 56: 9031-44. PMID 24171493 DOI: 10.1021/jm401557w  1
2013 Lötsch J, Schneider G, Reker D, Parnham MJ, Schneider P, Geisslinger G, Doehring A. Common non-epigenetic drugs as epigenetic modulators. Trends in Molecular Medicine. 19: 742-53. PMID 24054876 DOI: 10.1016/j.molmed.2013.08.006  1
2013 Rodrigues T, Kudoh T, Roudnicky F, Lim YF, Lin YC, Koch CP, Seno M, Detmar M, Schneider G. Steering target selectivity and potency by fragment-based de novo drug design. Angewandte Chemie (International Ed. in English). 52: 10006-9. PMID 24030898 DOI: 10.1002/Anie.201304847  1
2013 Reutlinger M, Koch CP, Reker D, Todoroff N, Schneider P, Rodrigues T, Schneider G. Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules. Molecular Informatics. 32: 133-138. PMID 23956801 DOI: 10.1002/minf.201200141  1
2013 Koch CP, Perna AM, Weissmüller S, Bauer S, Pillong M, Baleeiro RB, Reutlinger M, Folkers G, Walden P, Wrede P, Hiss JA, Waibler Z, Schneider G. Exhaustive proteome mining for functional MHC-I ligands. Acs Chemical Biology. 8: 1876-81. PMID 23772559 DOI: 10.1021/Cb400252T  1
2013 Koch CP, Perna AM, Pillong M, Todoroff NK, Wrede P, Folkers G, Hiss JA, Schneider G. Scrutinizing MHC-I binding peptides and their limits of variation. Plos Computational Biology. 9: e1003088. PMID 23754940 DOI: 10.1371/Journal.Pcbi.1003088  1
2013 Rodrigues T, da Cruz FP, Lafuente-Monasterio MJ, Gonçalves D, Ressurreição AS, Sitoe AR, Bronze MR, Gut J, Schneider G, Mota MM, Rosenthal PJ, Prudêncio M, Gamo FJ, Lopes F, Moreira R. Quinolin-4(1H)-imines are potent antiplasmodial drugs targeting the liver stage of malaria. Journal of Medicinal Chemistry. 56: 4811-5. PMID 23701465 DOI: 10.1021/jm400246e  1
2013 Spänkuch B, Keppner S, Lange L, Rodrigues T, Zettl H, Koch CP, Reutlinger M, Hartenfeller M, Schneider P, Schneider G. Drugs by numbers: reaction-driven de novo design of potent and selective anticancer leads. Angewandte Chemie (International Ed. in English). 52: 4676-81. PMID 23166089 DOI: 10.1002/anie.201206897  1
2013 Borchers S, Bremm M, Lehrnbecher T, Dammann E, Pabst B, Wölk B, Esser R, Yildiz M, Eder M, Stadler M, Bader P, Martin H, Jarisch A, Schneider G, Klingebiel T, et al. Correction: Sequential anti-cytomegalovirus response monitoring may allow prediction of cytomegalovirus reactivation after allogeneic stem cell transplantation (PLoS ONE) Plos One. 8. DOI: 10.1371/annotation/43e9b84c-fbe3-4b39-88c8-1cde34b0afea  1
2013 Rodrigues T, Roudnicky F, Koch CP, Kudoh T, Reker D, Detmar M, Schneider G. De novo design and optimization of Aurora A kinase inhibitors Chemical Science. 4: 1229-1233. DOI: 10.1039/C2Sc21842A  1
2013 Baumann K, Ecker GF, Mestres J, Schneider G. Editorial: Sustained success of molecular informatics Molecular Informatics. 32: 3. DOI: 10.1002/minf.201380132  1
2013 Koch CP, Pillong M, Hiss JA, Schneider G. Computational resources for MHC ligand identification Molecular Informatics. 32: 326-336. DOI: 10.1002/minf.201300042  1
2013 Hähnke V, Rupp M, Hartmann AK, Schneider G. Pharmacophore alignment search tool (PhAST): Significance assessment of chemical similarity Molecular Informatics. 32: 625-646. DOI: 10.1002/minf.201300021  1
2012 Klenner A, Hähnke V, Geppert T, Schneider P, Zettl H, Haller S, Rodrigues T, Reisen F, Hoy B, Schaible AM, Werz O, Wessler S, Schneider G. From Virtual Screening to Bioactive Compounds by Visualizing and Clustering of Chemical Space. Molecular Informatics. 31: 21-6. PMID 27478174 DOI: 10.1002/minf.201100147  1
2012 Baumann K, Ecker GF, Mestres J, Schneider G. Editorial: Molecular Informatics Gaining Impact. Molecular Informatics. 31: 615. PMID 27477810 DOI: 10.1002/Minf.201280931  1
2012 Borchers S, Bremm M, Lehrnbecher T, Dammann E, Pabst B, Wölk B, Esser R, Yildiz M, Eder M, Stadler M, Bader P, Martin H, Jarisch A, Schneider G, Klingebiel T, et al. Sequential anti-cytomegalovirus response monitoring may allow prediction of cytomegalovirus reactivation after allogeneic stem cell transplantation. Plos One. 7: e50248. PMID 23272059 DOI: 10.1371/journal.pone.0050248  1
2012 Hähnke V, Todoroff N, Rodrigues T, Schneider G. Significance estimation for sequence-based chemical similarity searching (PhAST) and application to AuroraA kinase inhibitors. Future Medicinal Chemistry. 4: 1897-906. PMID 23088272 DOI: 10.4155/fmc.12.148  1
2012 Schneider G. Interview: interview with Gisbert Schneider. Future Medicinal Chemistry. 4: 1881-3. PMID 23088268 DOI: 10.4155/fmc.12.127  0.01
2012 Schulz MM, Reisen F, Zgraggen S, Fischer S, Yuen D, Kang GJ, Chen L, Schneider G, Detmar M. Phenotype-based high-content chemical library screening identifies statins as inhibitors of in vivo lymphangiogenesis. Proceedings of the National Academy of Sciences of the United States of America. 109: E2665-74. PMID 22949700 DOI: 10.1073/Pnas.1206036109  1
2012 Lieder F, Reisen F, Geppert T, Sollberger G, Beer HD, auf dem Keller U, Schäfer M, Detmar M, Schneider G, Werner S. Identification of UV-protective activators of nuclear factor erythroid-derived 2-related factor 2 (Nrf2) by combining a chemical library screen with computer-based virtual screening. The Journal of Biological Chemistry. 287: 33001-13. PMID 22851183 DOI: 10.1074/Jbc.M112.383430  1
2012 Zettl H, Ness J, Hähnke V, Beher D, Jumpertz T, Saric A, Baumann K, Pietrzik CU, Bulic B, Schneider G, Weggen S. Discovery of γ-secretase modulators with a novel activity profile by text-based virtual screening. Acs Chemical Biology. 7: 1488-95. PMID 22725102 DOI: 10.1021/Cb3001952  1
2012 Leimbacher M, Zhang Y, Mannocci L, Stravs M, Geppert T, Scheuermann J, Schneider G, Neri D. Discovery of small-molecule interleukin-2 inhibitors from a DNA-encoded chemical library. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 7729-37. PMID 22588840 DOI: 10.1002/chem.201200952  1
2012 Schneider G. From theory to bench experiment by computer-assisted drug design. Chimia. 66: 120-4. PMID 22546255 DOI: 10.2533/chimia.2012.120  1
2012 Hartenfeller M, Eberle M, Meier P, Nieto-Oberhuber C, Altmann KH, Schneider G, Jacoby E, Renner S. Probing the bioactivity-relevant chemical space of robust reactions and common molecular building blocks. Journal of Chemical Information and Modeling. 52: 1167-78. PMID 22512717 DOI: 10.1021/ci200618n  1
2012 Rörsch F, Buscató E, Deckmann K, Schneider G, Schubert-Zsilavecz M, Geisslinger G, Proschak E, Grösch S. Structure-activity relationship of nonacidic quinazolinone inhibitors of human microsomal prostaglandin synthase 1 (mPGES 1). Journal of Medicinal Chemistry. 55: 3792-803. PMID 22449023 DOI: 10.1021/jm201687d  1
2012 Hartenfeller M, Zettl H, Walter M, Rupp M, Reisen F, Proschak E, Weggen S, Stark H, Schneider G. DOGS: reaction-driven de novo design of bioactive compounds. Plos Computational Biology. 8: e1002380. PMID 22359493 DOI: 10.1371/Journal.Pcbi.1002380  1
2012 Hoy B, Geppert T, Boehm M, Reisen F, Plattner P, Gadermaier G, Sewald N, Ferreira F, Briza P, Schneider G, Backert S, Wessler S. Distinct roles of secreted HtrA proteases from gram-negative pathogens in cleaving the junctional protein and tumor suppressor E-cadherin. The Journal of Biological Chemistry. 287: 10115-20. PMID 22337879 DOI: 10.1074/Jbc.C111.333419  1
2012 Reutlinger M, Schneider G. Nonlinear dimensionality reduction and mapping of compound libraries for drug discovery. Journal of Molecular Graphics & Modelling. 34: 108-17. PMID 22326864 DOI: 10.1016/j.jmgm.2011.12.006  1
2012 Fjell CD, Hiss JA, Hancock RE, Schneider G. Designing antimicrobial peptides: form follows function. Nature Reviews. Drug Discovery. 11: 37-51. PMID 22173434 DOI: 10.1038/nrd3591  1
2012 Geppert T, Reisen F, Pillong M, Hähnke V, Tanrikulu Y, Koch CP, Perna AM, Perez TB, Schneider P, Schneider G. Virtual screening for compounds that mimic protein-protein interface epitopes. Journal of Computational Chemistry. 33: 573-9. PMID 22162049 DOI: 10.1002/jcc.22894  1
2012 Schneider G. Designing the molecular future. Journal of Computer-Aided Molecular Design. 26: 115-20. PMID 22127731 DOI: 10.1007/s10822-011-9485-2  1
2012 Geppert T, Bauer S, Hiss JA, Conrad E, Reutlinger M, Schneider P, Weisel M, Pfeiffer B, Altmann KH, Waibler Z, Schneider G. Immunosuppressive small molecule discovered by structure-based virtual screening for inhibitors of protein-protein interactions. Angewandte Chemie (International Ed. in English). 51: 258-61. PMID 22095772 DOI: 10.1002/anie.201105901  1
2012 Wisniewska JM, Rödl CB, Kahnt AS, Buscató El, Ulrich S, Tanrikulu Y, Achenbach J, Rörsch F, Grösch S, Schneider G, Cinatl J, Proschak E, Steinhilber D, Hofmann B. Molecular characterization of EP6--a novel imidazo[1,2-a]pyridine based direct 5-lipoxygenase inhibitor. Biochemical Pharmacology. 83: 228-40. PMID 22027220 DOI: 10.1016/j.bcp.2011.10.012  1
2012 Hofmann B, Rödl CB, Kahnt AS, Maier TJ, Michel AA, Hoffmann M, Rau O, Awwad K, Pellowska M, Wurglics M, Wacker M, Zivkovi? A, Fleming I, Schubert-Zsilavecz M, Stark H, ... Schneider G, et al. Molecular pharmacological profile of a novel thiazolinone-based direct and selective 5-lipoxygenase inhibitor. British Journal of Pharmacology. 165: 2304-13. PMID 21955369 DOI: 10.1111/j.1476-5381.2011.01707.x  1
2012 Fjell CD, Hiss JA, Hancock REW, Schneider G. Erratum: Designing antimicrobial peptides: form follows function Nature Reviews Drug Discovery. 11: 168-168. DOI: 10.1038/Nrd3653  1
2012 Baumann K, Ecker GF, Mestress J, Schneider G. Molecular informatics gaining impact Molecular Informatics. 31: 615. DOI: 10.1002/minf.201280931  1
2012 Klenner A, Hähnke V, Geppert T, Schneider P, Zettl H, Haller S, Rodrigues T, Reisen F, Hoy B, Schaible AM, Werz O, Wessler S, Schneider G. From virtual screening to bioactive compounds by visualizing and clustering of chemical space Molecular Informatics. 31: 21-26. DOI: 10.1002/minf.201100147  1
2011 Baumann K, Ecker GF, Mestres J, Schneider G. Molecular Informatics - The First Year. Molecular Informatics. 30: 3. PMID 27467873 DOI: 10.1002/Minf.201190001  1
2011 Schneider G. From Hits to Leads: Challenges for the Next Phase of Machine Learning in Medicinal Chemistry. Molecular Informatics. 30: 759-63. PMID 27467408 DOI: 10.1002/minf.201100070  0.01
2011 Baldi P, Müller KR, Schneider G. Editorial: Charting Chemical Space: Challenges and Opportunities for Artificial Intelligence and Machine Learning. Molecular Informatics. 30: 751. PMID 27467407 DOI: 10.1002/Minf.201180003  1
2011 Deng W, Schneider G, So WV. Mapping Chemical Structures to Markush Structures Using SMIRKS. Molecular Informatics. 30: 665-71. PMID 27467258 DOI: 10.1002/minf.201100041  1
2011 Hartenfeller M, Eberle M, Meier P, Nieto-Oberhuber C, Altmann KH, Schneider G, Jacoby E, Renner S. A collection of robust organic synthesis reactions for in silico molecule design. Journal of Chemical Information and Modeling. 51: 3093-8. PMID 22077721 DOI: 10.1021/ci200379p  1
2011 Häfner AK, Cernescu M, Hofmann B, Ermisch M, Hörnig M, Metzner J, Schneider G, Brutschy B, Steinhilber D. Dimerization of human 5-lipoxygenase. Biological Chemistry. 392: 1097-111. PMID 22050225 DOI: 10.1515/Bc.2011.200  1
2011 Reutlinger M, Guba W, Martin RE, Alanine AI, Hoffmann T, Klenner A, Hiss JA, Schneider P, Schneider G. Neighborhood-preserving visualization of adaptive structure-activity landscapes: application to drug discovery. Angewandte Chemie (International Ed. in English). 50: 11633-6. PMID 21984024 DOI: 10.1002/anie.201105156  1
2011 Bremm M, Huenecke S, Lehrnbecher T, Ponstingl E, Mueller R, Heinze A, Bug G, Quaiser A, Kapinsky M, Brehm C, Bader P, Schneider G, Klingebiel T, Koehl U. Advanced flowcytometric analysis of regulatory T cells: CD127 downregulation early post stem cell transplantation and altered Treg/CD3(+)CD4(+)-ratio in severe GvHD or relapse. Journal of Immunological Methods. 373: 36-44. PMID 21839739 DOI: 10.1016/j.jim.2011.07.018  1
2011 Wang Q, Birod K, Angioni C, Grösch S, Geppert T, Schneider P, Rupp M, Schneider G. Spherical harmonics coefficients for ligand-based virtual screening of cyclooxygenase inhibitors. Plos One. 6: e21554. PMID 21818259 DOI: 10.1371/Journal.Pone.0021554  1
2011 Bieler M, Heilker R, Köppen H, Schneider G. Assay Related Target Similarity (ARTS) - chemogenomics approach for quantitative comparison of biological targets. Journal of Chemical Information and Modeling. 51: 1897-905. PMID 21761911 DOI: 10.1021/ci200105t  1
2011 Hüsch J, Dutagaci B, Glaubitz C, Geppert T, Schneider G, Harms M, Müller-Goymann CC, Fink L, Schmidt MU, Setzer C, Zirkel J, Rebmann H, Schubert-Zsilavecz M, Abdel-Tawab M. Structural properties of so-called NSAID-phospholipid-complexes. European Journal of Pharmaceutical Sciences : Official Journal of the European Federation For Pharmaceutical Sciences. 44: 103-16. PMID 21726639 DOI: 10.1016/j.ejps.2011.06.010  1
2011 Knauer SK, Fetz V, Rabenstein J, Friedl S, Hofmann B, Sabiani S, Schröder E, Kunst L, Proschak E, Thines E, Kindler T, Schneider G, Marschalek R, Stauber RH, Bier C. Bioassays to monitor Taspase1 function for the identification of pharmacogenetic inhibitors. Plos One. 6: e18253. PMID 21647428 DOI: 10.1371/journal.pone.0018253  1
2011 Hieke M, Greiner C, Dittrich M, Reisen F, Schneider G, Schubert-Zsilavecz M, Werz O. Discovery and biological evaluation of a novel class of dual microsomal prostaglandin E2 synthase-1/5-lipoxygenase inhibitors based on 2-[(4,6-diphenethoxypyrimidin-2-yl)thio]hexanoic acid. Journal of Medicinal Chemistry. 54: 4490-507. PMID 21591611 DOI: 10.1021/jm200092b  1
2011 Rödl CB, Tanrikulu Y, Wisniewska JM, Proschak E, Schneider G, Steinhilber D, Hofmann B. Potent inhibitors of 5-lipoxygenase identified using pseudoreceptors. Chemmedchem. 6: 1001-5. PMID 21506275 DOI: 10.1002/cmdc.201100059  1
2011 Löwer M, Geppert T, Schneider P, Hoy B, Wessler S, Schneider G. Inhibitors of Helicobacter pylori protease HtrA found by 'virtual ligand' screening combat bacterial invasion of epithelia. Plos One. 6: e17986. PMID 21483848 DOI: 10.1371/journal.pone.0017986  1
2011 Schneider G, Geppert T, Hartenfeller M, Reisen F, Klenner A, Reutlinger M, Hähnke V, Hiss JA, Zettl H, Keppner S, Spänkuch B, Schneider P. Reaction-driven de novo design, synthesis and testing of potential type II kinase inhibitors. Future Medicinal Chemistry. 3: 415-24. PMID 21452978 DOI: 10.4155/fmc.11.8  1
2011 Schneider G. Computational medicinal chemistry. Future Medicinal Chemistry. 3: 393-4. PMID 21452974 DOI: 10.4155/fmc.11.10  0.01
2011 Geppert T, Hoy B, Wessler S, Schneider G. Context-based identification of protein-protein interfaces and "hot-spot" residues. Chemistry & Biology. 18: 344-53. PMID 21439479 DOI: 10.1016/j.chembiol.2011.01.005  1
2011 Hofmann B, Barzen S, Rödl CB, Kiehl A, Borig J, Zivković A, Stark H, Schneider G, Steinhilber D. A class of 5-benzylidene-2-phenylthiazolinones with high potency as direct 5-lipoxygenase inhibitors. Journal of Medicinal Chemistry. 54: 1943-7. PMID 21341744 DOI: 10.1021/Jm101165Z  1
2011 Hähnke V, Klenner A, Rippmann F, Schneider G. Pharmacophore alignment search tool: influence of the third dimension on text-based similarity searching. Journal of Computational Chemistry. 32: 1618-34. PMID 21328404 DOI: 10.1002/jcc.21742  1
2011 Hähnke V, Schneider G. Pharmacophore alignment search tool: influence of scoring systems on text-based similarity searching. Journal of Computational Chemistry. 32: 1635-47. PMID 21328403 DOI: 10.1002/jcc.21741  1
2011 Horvath D, Koch C, Schneider G, Marcou G, Varnek A. Local neighborhood behavior in a combinatorial library context. Journal of Computer-Aided Molecular Design. 25: 237-52. PMID 21318427 DOI: 10.1007/s10822-011-9416-2  0.01
2011 Keppner S, Proschak E, Schneider G, Spänkuch B. Fate of primary cells at the G₁/S boundary after polo-like kinase 1 inhibition by SBE13. Cell Cycle (Georgetown, Tex.). 10: 708-20. PMID 21301227 DOI: 10.4161/cc.10.4.14898  1
2011 Resch E, Hiss JA, Schreiner A, Schneider G, Starzinski-Powitz A. Long signal peptides of RGMa and DCBLD2 are dissectible into subdomains according to the NtraC model. Molecular Biosystems. 7: 942-51. PMID 21183991 DOI: 10.1039/c0mb00254b  1
2011 Hartenfeller M, Schneider G. De novo drug design. Methods in Molecular Biology (Clifton, N.J.). 672: 299-323. PMID 20838974 DOI: 10.1007/978-1-60761-839-3_12  1
2011 Schneider P, Stutz K, Kasper L, Haller S, Reutlinger M, Reisen F, Geppert T, Schneider G. Target profile prediction and practical evaluation of a biginelli-type dihydropyrimidine compound library Pharmaceuticals. 4: 1236-1247. DOI: 10.3390/ph4091236  1
2011 Löwer M, Geppert T, Schneider P, Hoy B, Wessler S, Schneider G. Result averages of retrospective virtual screening. Plos One. DOI: 10.1371/Journal.Pone.0017986.T001  1
2011 Hartenfeller M, Schneider G. Enabling future drug discovery by de novo design Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 742-759. DOI: 10.1002/wcms.49  1
2011 Baldi P, Müller KR, Schneider G. Charting chemical space: Challenges and opportunities for artificial intelligence and machine learning Molecular Informatics. 30: 751-752. DOI: 10.1002/minf.201180003  1
2011 Schneider G. From hits to leads: Challenges for the next phase of machine learning in medicinal chemistry Molecular Informatics. 30: 759-763. DOI: 10.1002/minf.201100070  1
2011 Deng W, Schneider G, So WV. Mapping chemical structures to Markush structures using SMIRKS Molecular Informatics. 30: 665-671. DOI: 10.1002/minf.201100041  1
2010 Tanrikulu Y, Kondru R, Schneider G, So WV, Bitter HM. Missing Value Estimation for Compound-Target Activity Data. Molecular Informatics. 29: 678-84. PMID 27464011 DOI: 10.1002/minf.201000073  1
2010 Jäger N, Wisniewska JM, Hiss JA, Freier A, Losch FO, Walden P, Wrede P, Schneider G. Attractors in Sequence Space: Agent-Based Exploration of MHC I Binding Peptides. Molecular Informatics. 29: 65-74. PMID 27463849 DOI: 10.1002/minf.200900008  1
2010 Baumann K, Ecker GF, Mestres J, Schneider G. Molecular Informatics - From Models to Molecules and Systems. Molecular Informatics. 29: 9. PMID 27463844 DOI: 10.1002/Minf.201000271  1
2010 Steri R, Schneider P, Klenner A, Rupp M, Kriegl JM, Schubert-Zsilavecz M, Schneider G. Target Profile Prediction: Cross-Activation of Peroxisome Proliferator-Activated Receptor (PPAR) and Farnesoid X Receptor (FXR). Molecular Informatics. 29: 287-92. PMID 27463055 DOI: 10.1002/minf.200900009  1
2010 Klenner A, Hartenfeller M, Schneider P, Schneider G. ‘Fuzziness’ in pharmacophore-based virtual screening and de novo design Drug Discovery Today: Technologies. 7. PMID 24103799 DOI: 10.1016/J.Ddtec.2010.10.004  1
2010 Steri R, Kara M, Proschak E, Steinhilber D, Schneider G, Schubert-Zsilavecz M. Antidiabetic sulfonylureas modulate farnesoid X receptor activation and target gene transcription. Future Medicinal Chemistry. 2: 575-86. PMID 21426008 DOI: 10.4155/fmc.10.10  1
2010 Reisen F, Weisel M, Kriegl JM, Schneider G. Self-organizing fuzzy graphs for structure-based comparison of protein pockets. Journal of Proteome Research. 9: 6498-510. PMID 20883038 DOI: 10.1021/pr100719n  1
2010 Hähnke V, Rupp M, Krier M, Rippmann F, Schneider G. Pharmacophore alignment search tool: Influence of canonical atom labeling on similarity searching. Journal of Computational Chemistry. 31: 2810-26. PMID 20839306 DOI: 10.1002/jcc.21574  1
2010 Hoy B, Löwer M, Weydig C, Carra G, Tegtmeyer N, Geppert T, Schröder P, Sewald N, Backert S, Schneider G, Wessler S. Helicobacter pylori HtrA is a new secreted virulence factor that cleaves E-cadherin to disrupt intercellular adhesion. Embo Reports. 11: 798-804. PMID 20814423 DOI: 10.1038/Embor.2010.114  1
2010 Alamuri P, Löwer M, Hiss JA, Himpsl SD, Schneider G, Mobley HL. Adhesion, invasion, and agglutination mediated by two trimeric autotransporters in the human uropathogen Proteus mirabilis. Infection and Immunity. 78: 4882-94. PMID 20805336 DOI: 10.1128/Iai.00718-10  1
2010 Werner T, Sander K, Tanrikulu Y, Kottke T, Proschak E, Stark H, Schneider G. In silico characterization of ligand binding modes in the human histamine H4 receptor and their impact on receptor activation. Chembiochem : a European Journal of Chemical Biology. 11: 1850-5. PMID 20665769 DOI: 10.1002/cbic.201000180  1
2010 Zander J, Hartenfeller M, Hähnke V, Proschak E, Besier S, Wichelhaus TA, Schneider G. Multistep virtual screening for rapid and efficient identification of non-nucleoside bacterial thymidine kinase inhibitors. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 9630-7. PMID 20648496 DOI: 10.1002/chem.201001347  1
2010 Zettl H, Weggen S, Schneider P, Schneider G. Exploring the chemical space of gamma-secretase modulators. Trends in Pharmacological Sciences. 31: 402-10. PMID 20591508 DOI: 10.1016/J.Tips.2010.05.007  1
2010 Wisniewska JM, Jäger N, Freier A, Losch FO, Wiesmüller KH, Walden P, Wrede P, Schneider G, Hiss JA. MHC I stabilizing potential of computer-designed octapeptides. Journal of Biomedicine & Biotechnology. 2010: 396847. PMID 20508831 DOI: 10.1155/2010/396847  1
2010 Stauch B, Simon B, Basile T, Schneider G, Malek NP, Kalesse M, Carlomagno T. Elucidation of the structure and intermolecular interactions of a reversible cyclic-peptide inhibitor of the proteasome by NMR spectroscopy and molecular modeling. Angewandte Chemie (International Ed. in English). 49: 3934-8. PMID 20408152 DOI: 10.1002/Anie.201000140  1
2010 Schneider G. Virtual screening: an endless staircase? Nature Reviews. Drug Discovery. 9: 273-6. PMID 20357802 DOI: 10.1038/nrd3139  0.01
2010 Steri R, Rupp M, Proschak E, Schroeter T, Zettl H, Hansen K, Schwarz O, Müller-Kuhrt L, Müller KR, Schneider G, Schubert-Zsilavecz M. Truxillic acid derivatives act as peroxisome proliferator-activated receptor gamma activators. Bioorganic & Medicinal Chemistry Letters. 20: 2920-3. PMID 20347594 DOI: 10.1016/j.bmcl.2010.03.026  1
2010 Thieme TM, Steri R, Proschak E, Paulke A, Schneider G, Schubert-Zsilavecz M. Rational design of a pirinixic acid derivative that acts as subtype-selective PPARgamma modulator. Bioorganic & Medicinal Chemistry Letters. 20: 2469-73. PMID 20307981 DOI: 10.1016/j.bmcl.2010.03.008  1
2010 Hiss JA, Hartenfeller M, Schneider G. Concepts and applications of "natural computing" techniques in de novo drug and peptide design. Current Pharmaceutical Design. 16: 1656-65. PMID 20222857 DOI: 10.2174/138161210791164009  1
2010 Rupp M, Schroeter T, Steri R, Zettl H, Proschak E, Hansen K, Rau O, Schwarz O, Müller-Kuhrt L, Schubert-Zsilavecz M, Müller KR, Schneider G. From machine learning to natural product derivatives that selectively activate transcription factor PPARgamma. Chemmedchem. 5: 191-4. PMID 20043315 DOI: 10.1002/cmdc.200900469  1
2010 Sander K, Kottke T, Proschak E, Tanrikulu Y, Schneider EH, Seifert R, Schneider G, Stark H. Lead identification and optimization of diaminopyrimidines as histamine H4 receptor ligands. Inflammation Research : Official Journal of the European Histamine Research Society ... [Et Al.]. 59: S249-51. PMID 20012148 DOI: 10.1007/S00011-009-0143-2  1
2010 Leuner K, Heiser JH, Derksen S, Mladenov MI, Fehske CJ, Schubert R, Gollasch M, Schneider G, Harteneck C, Chatterjee SS, Müller WE. Simple 2,4-diacylphloroglucinols as classic transient receptor potential-6 activators--identification of a novel pharmacophore. Molecular Pharmacology. 77: 368-77. PMID 20008516 DOI: 10.1124/mol.109.057513  0.01
2010 Esser J, Rakonjac M, Hofmann B, Fischer L, Provost P, Schneider G, Steinhilber D, Samuelsson B, RÃ¥dmark O. Coactosin-like protein functions as a stabilizing chaperone for 5-lipoxygenase: role of tryptophan 102. The Biochemical Journal. 425: 265-74. PMID 19807693 DOI: 10.1042/Bj20090856  1
2010 Koenig M, Huenecke S, Salzmann-Manrique E, Esser R, Quaritsch R, Steinhilber D, Radeke HH, Martin H, Bader P, Klingebiel T, Schwabe D, Schneider G, Lehrnbecher T, Orth A, Koehl U. Multivariate analyses of immune reconstitution in children after allo-SCT: risk-estimation based on age-matched leukocyte sub-populations. Bone Marrow Transplantation. 45: 613-21. PMID 19701252 DOI: 10.1038/bmt.2009.204  1
2010 Willasch A, Eing S, Weber G, Kuçi S, Schneider G, Soerensen J, Jarisch A, Rettinger E, Koehl U, Klingebiel T, Kreyenberg H, Bader P. Enrichment of cell subpopulations applying automated MACS technique: Purity, recovery and applicability for PCR-based chimerism analysis Bone Marrow Transplantation. 45: 181-189. PMID 19421174 DOI: 10.1038/bmt.2009.89  1
2010 Tanrikulu Y, Kondru R, Schneider G, So WV, Bitter HM. Missing value estimation for compound-target activity data Molecular Informatics. 29: 678-684. DOI: 10.1002/minf.201000073  1
2010 Rupp M, Schneider G. Graph kernels for molecular similarity Molecular Informatics. 29: 266-273. DOI: 10.1002/minf.200900080  1
2010 Klenner A, Weisel M, Reisen F, Proschak E, Schneider G. Automated docking of flexible molecules into receptor binding sites by ligand self-organization in situ Molecular Informatics. 29: 189-193. DOI: 10.1002/minf.200900010  1
2009 Schneider G, Tanrikulu Y, Schneider P. Self-organizing molecular fingerprints: a ligand-based view on drug-like chemical space and off-target prediction. Future Medicinal Chemistry. 1: 213-8. PMID 21426077 DOI: 10.4155/fmc.09.11  1
2009 Krueger BA, Weil T, Schneider G. Comparative virtual screening and novelty detection for NMDA-GlycineB antagonists. Journal of Computer-Aided Molecular Design. 23: 869-81. PMID 19890609 DOI: 10.1007/S10822-009-9304-1  1
2009 Sander K, Kottke T, Tanrikulu Y, Proschak E, Weizel L, Schneider EH, Seifert R, Schneider G, Stark H. 2,4-Diaminopyrimidines as histamine H4 receptor ligands--Scaffold optimization and pharmacological characterization. Bioorganic & Medicinal Chemistry. 17: 7186-96. PMID 19773175 DOI: 10.1016/J.Bmc.2009.08.059  1
2009 Tausch L, Henkel A, Siemoneit U, Poeckel D, Kather N, Franke L, Hofmann B, Schneider G, Angioni C, Geisslinger G, Skarke C, Holtmeier W, Beckhaus T, Karas M, Jauch J, et al. Identification of human cathepsin G as a functional target of boswellic acids from the anti-inflammatory remedy frankincense. Journal of Immunology (Baltimore, Md. : 1950). 183: 3433-42. PMID 19648270 DOI: 10.4049/jimmunol.0803574  1
2009 Stauch B, Hofmann H, Perkovic M, Weisel M, Kopietz F, Cichutek K, Münk C, Schneider G. Model structure of APOBEC3C reveals a binding pocket modulating ribonucleic acid interaction required for encapsidation. Proceedings of the National Academy of Sciences of the United States of America. 106: 12079-84. PMID 19581596 DOI: 10.1073/pnas.0900979106  1
2009 Feißt C, Pergola C, Rakonjac M, Rossi A, Koeberle A, Dodt G, Hoffmann M, Hoernig C, Fischer L, Steinhilber D, Franke L, Schneider G, Rådmark O, Sautebin L, Werz O. Hyperforin is a novel type of 5-lipoxygenase inhibitor with high efficacy in vivo. Cellular and Molecular Life Sciences. 66: 2759-2771. PMID 19579006 DOI: 10.1007/S00018-009-0078-3  1
2009 Noeske T, Trifanova D, Kauss V, Renner S, Parsons CG, Schneider G, Weil T. Synergism of virtual screening and medicinal chemistry: identification and optimization of allosteric antagonists of metabotropic glutamate receptor 1. Bioorganic & Medicinal Chemistry. 17: 5708-15. PMID 19574055 DOI: 10.1016/J.Bmc.2009.05.072  1
2009 Spork S, Hiss JA, Mandel K, Sommer M, Kooij TW, Chu T, Schneider G, Maier UG, Przyborski JM. An unusual ERAD-like complex is targeted to the apicoplast of Plasmodium falciparum. Eukaryotic Cell. 8: 1134-45. PMID 19502583 DOI: 10.1128/EC.00083-09  1
2009 Tanrikulu Y, Proschak E, Werner T, Geppert T, Todoroff N, Klenner A, Kottke T, Sander K, Schneider E, Seifert R, Stark H, Clark T, Schneider G. Homology model adjustment and ligand screening with a pseudoreceptor of the human histamine H4 receptor. Chemmedchem. 4: 820-7. PMID 19343764 DOI: 10.1002/Cmdc.200800443  1
2009 Willasch AM, Gruhn B, Coliva T, Kalinova M, Schneider G, Kreyenberg H, Steinbach D, Weber G, Hollink IHIM, Zwaan CM, Biondi A, van der Velden VHJ, Reinhardt D, Cazzaniga G, Bader P, et al. Standardization of WT1 mRNA quantitation for minimal residual disease monitoring in childhood AML and implications of WT1 gene mutations: A European multicenter study Leukemia. 23: 1472-1479. PMID 19322206 DOI: 10.1038/leu.2009.51  1
2009 Rupp M, Schneider P, Schneider G. Distance phenomena in high-dimensional chemical descriptor spaces: consequences for similarity-based approaches. Journal of Computational Chemistry. 30: 2285-96. PMID 19266481 DOI: 10.1002/jcc.21218  1
2009 Altmann KH, Buchner J, Kessler H, Diederich F, Kräutler B, Lippard S, Liskamp R, Müller K, Nolan EM, Samori B, Schneider G, Schreiber SL, Schwalbe H, Toniolo C, van Boeckel CA, et al. The state of the art of chemical biology. Chembiochem : a European Journal of Chemical Biology. 10: 16-29. PMID 19115274 DOI: 10.1002/cbic.200800758  1
2009 Perkovic M, Schmidt S, Marino D, Russell RA, Stauch B, Hofmann H, Kopietz F, Kloke BP, Zielonka J, Ströver H, Hermle J, Lindemann D, Pathak VK, Schneider G, Löchelt M, et al. Species-specific inhibition of APOBEC3C by the prototype foamy virus protein bet. The Journal of Biological Chemistry. 284: 5819-26. PMID 19074429 DOI: 10.1074/Jbc.M808853200  1
2009 Proschak E, Sander K, Zettl H, Tanrikulu Y, Rau O, Schneider P, Schubert-Zsilavecz M, Stark H, Schneider G. From molecular shape to potent bioactive agents II: fragment-based de novo design. Chemmedchem. 4: 45-8. PMID 19058280 DOI: 10.1002/cmdc.200800314  1
2009 Schneider G, Hartenfeller M, Reutlinger M, Tanrikulu Y, Proschak E, Schneider P. Voyages to the (un)known: adaptive design of bioactive compounds. Trends in Biotechnology. 27: 18-26. PMID 19004513 DOI: 10.1016/j.tibtech.2008.09.005  1
2009 Reisen F, Hartenfeller M, Proschak E, Schneider G. Virtual chemical reactions for drug design Chemistry Central Journal. 3. DOI: 10.1186/1752-153X-3-S1-P68  1
2009 Rupp M, Schneider G. Distance phenomena in high-dimensional chemical descriptor spaces: Consequences for similarity-based approaches Chemistry Central Journal. 3. DOI: 10.1186/1752-153X-3-S1-P28  1
2009 Schroeter T, Rupp M, Hansen K, Müller K, Schneider G. Virtual screening for PPAR-gamma ligands using the ISOAK molecular graph kernel and gaussian processes Chemistry Central Journal. 3: 15. DOI: 10.1186/1752-153X-3-S1-P15  1
2009 Proschak E, Sander K, Zettl H, Tanrikulu Y, Schneider P, Rau O, Stark H, Schubert-Zsilavecz M, Schneider G. SQUIRRELnovo: De novo design of a PPAR agonist by bioisosteric replacement Chemistry Central Journal. 3. DOI: 10.1186/1752-153X-3-S1-O4  1
2009 Reisen FH, Schneider G, Proschak E. Reaction-MQL: Line notation for functional transformation Journal of Chemical Information and Modeling. 49: 6-12. DOI: 10.1021/ci800215t  1
2009 Zettl H, Dittrich M, Steri R, Proschak E, Rau O, Steinhilber D, Schneider G, Lämmerhofer M, Schubert-Zsilavecz M. Novel pirinixic acids as PPARα preferential dual PPARα/ γ agonists Qsar and Combinatorial Science. 28: 576-586. DOI: 10.1002/qsar.200860163  1
2008 Löwer M, Weydig C, Metzler D, Reuter A, Starzinski-Powitz A, Wessler S, Schneider G. Prediction of extracellular proteases of the human pathogen Helicobacter pylori reveals proteolytic activity of the Hp1018/19 protein HtrA. Plos One. 3: e3510. PMID 18946507 DOI: 10.1371/journal.pone.0003510  1
2008 Hofmann B, Franke L, Proschak E, Tanrikulu Y, Schneider P, Steinhilber D, Schneider G. Scaffold-hopping cascade yields potent inhibitors of 5-lipoxygenase. Chemmedchem. 3: 1535-8. PMID 18688907 DOI: 10.1002/cmdc.200800153  1
2008 Hartenfeller M, Proschak E, Schüller A, Schneider G. Concept of Combinatorial De Novo Design of Drug‐like Molecules by Particle Swarm Optimization Chemical Biology & Drug Design. 72: 16-26. PMID 18564216 DOI: 10.1111/J.1747-0285.2008.00672.X  1
2008 Hiss JA, Przyborski JM, Schwarte F, Lingelbach K, Schneider G. The Plasmodium export element revisited. Plos One. 3: e1560. PMID 18253504 DOI: 10.1371/journal.pone.0001560  1
2008 Siemoneit U, Hofmann B, Kather N, Lamkemeyer T, Madlung J, Franke L, Schneider G, Jauch J, Poeckel D, Werz O. Identification and functional analysis of cyclooxygenase-1 as a molecular target of boswellic acids. Biochemical Pharmacology. 75: 503-13. PMID 17945191 DOI: 10.1016/j.bcp.2007.09.010  1
2008 Rupp M, Proschak E, Schneider G. Molecular similarity for machine learning in drug development Chemistry Central Journal. 2: 10. DOI: 10.1186/1752-153X-2-S1-P10  1
2007 Schmuker M, Schneider G. Processing and classification of chemical data inspired by insect olfaction. Proceedings of the National Academy of Sciences of the United States of America. 104: 20285-9. PMID 18077325 DOI: 10.1073/pnas.0705683104  1
2007 Tanrikulu Y, Nietert M, Scheffer U, Proschak E, Grabowski K, Schneider P, Weidlich M, Karas M, Göbel M, Schneider G. Scaffold hopping by "fuzzy" pharmacophores and its application to RNA targets. Chembiochem : a European Journal of Chemical Biology. 8: 1932-6. PMID 17896338 DOI: 10.1002/cbic.200700195  1
2007 Schmuker M, de Bruyne M, Hähnel M, Schneider G. Predicting olfactory receptor neuron responses from odorant structure. Chemistry Central Journal. 1: 11. PMID 17880742 DOI: 10.1186/1752-153X-1-11  1
2007 Noeske T, Jirgensons A, Starchenkovs I, Renner S, Jaunzeme I, Trifanova D, Hechenberger M, Bauer T, Kauss V, Parsons CG, Schneider G, Weil T. Virtual screening for selective allosteric mGluR1 antagonists and structure-activity relationship investigations for coumarine derivatives. Chemmedchem. 2: 1763-73. PMID 17868161 DOI: 10.1002/Cmdc.200700151  1
2007 Fischer L, Hornig M, Pergola C, Meindl N, Franke L, Tanrikulu Y, Dodt G, Schneider G, Steinhilber D, Werz O. The molecular mechanism of the inhibition by licofelone of the biosynthesis of 5‐lipoxygenase products British Journal of Pharmacology. 152: 471-480. PMID 17704828 DOI: 10.1038/Sj.Bjp.0707416  1
2007 Renner S, Hechenberger M, Noeske T, Böcker A, Jatzke C, Schmuker M, Parsons CG, Weil T, Schneider G. Searching for drug scaffolds with 3D pharmacophores and neural network ensembles. Angewandte Chemie (International Ed. in English). 46: 5336-9. PMID 17604383 DOI: 10.1002/Anie.200604125  1
2007 Böcker A, Sasse BC, Nietert M, Stark H, Schneider G. GPCR Targeted Library Design: Novel Dopamine D3 Receptor Ligands Chemmedchem. 2: 1000-1005. PMID 17477344 DOI: 10.1002/Cmdc.200700067  1
2007 Franke L, Schwarz O, Müller-Kuhrt L, Hoernig C, Fischer L, George S, Tanrikulu Y, Schneider P, Werz O, Steinhilber D, Schneider G. Identification of natural-product-derived inhibitors of 5-lipoxygenase activity by ligand-based virtual screening. Journal of Medicinal Chemistry. 50: 2640-6. PMID 17461565 DOI: 10.1021/jm060655w  1
2007 Rabal O, Schneider G, Borrell JI, Teixidó J. Structure-based virtual screening of FGFR inhibitors: cross-decoys and induced-fit effect. Biodrugs : Clinical Immunotherapeutics, Biopharmaceuticals and Gene Therapy. 21: 31-45. PMID 17263588 DOI: 10.2165/00063030-200721010-00005  1
2007 Schmuker M, Schwarte F, Brück A, Proschak E, Tanrikulu Y, Givehchi A, Scheiffele K, Schneider G. SOMMER: self-organising maps for education and research. Journal of Molecular Modeling. 13: 225-8. PMID 17024412 DOI: 10.1007/s00894-006-0140-0  1
2007 Givehchi A, Ludwig V, Boden O, Krebs A, Scheffer U, Gobel M, Schneider G. Classification and Prediction of Tripeptides Inhibiting HIV-1 Tat/TAR-RNA Interaction Using a Self-Organizing Map Letters in Drug Design & Discovery. 4: 410-416. DOI: 10.2174/157018007781387791  1
2007 Schüller A, Hähnke V, Schneider G. SmiLib v2.0: A Java‐Based Tool for Rapid Combinatorial Library Enumeration Qsar & Combinatorial Science. 26: 407-410. DOI: 10.1002/Qsar.200630101  1
2006 Derksen S, Rau O, Schneider P, Schubert-Zsilavecz M, Schneider G. Virtual screening for PPAR modulators using a probabilistic neural network. Chemmedchem. 1: 1346-50. PMID 17066499 DOI: 10.1002/cmdc.200600166  1
2006 Noeske T, Sasse BC, Stark H, Parsons CG, Weil T, Schneider G. Predicting compound selectivity by self-organizing maps: cross-activities of metabotropic glutamate receptor antagonists. Chemmedchem. 1: 1066-8. PMID 16986201 DOI: 10.1002/Cmdc.200600147  1
2006 Meissner M, Schmuker M, Schneider G. Optimized Particle Swarm Optimization (OPSO) and its application to artificial neural network training. Bmc Bioinformatics. 7: 125. PMID 16529661 DOI: 10.1186/1471-2105-7-125  1
2006 Glen RC, Schneider G. Challenges in virtual screening Qsar and Combinatorial Science. 25: 1131. DOI: 10.1002/Qsar.200690032  1
2006 Darvas F, Kappe O, Schneider G, Wiese M, Kubinyi H. QSAR/QSPR Modelling – Finding Rules in Noisy Data? Qsar & Combinatorial Science. 25: 811-812. DOI: 10.1002/Qsar.200690026  0.01
2005 Franke L, Byvatov E, Werz O, Steinhilber D, Schneider P, Schneider G. Extraction and visualization of potential pharmacophore points using support vector machines: application to ligand-based virtual screening for COX-2 inhibitors. Journal of Medicinal Chemistry. 48: 6997-7004. PMID 16250658 DOI: 10.1021/jm050619h  1
2005 Renner S, Noeske T, Parsons CG, Schneider P, Weil T, Schneider G. New allosteric modulators of metabotropic glutamate receptor 5 (mGluR5) found by ligand-based virtual screening. Chembiochem : a European Journal of Chemical Biology. 6: 620-5. PMID 15744765 DOI: 10.1002/Cbic.200400332  1
2004 Schmuker M, Givehchi A, Schneider G. Impact of different software implementations on the performance of the Maxmin method for diverse subset selection. Molecular Diversity. 8: 421-5. PMID 15612646 DOI: 10.1023/B:MODI.0000047503.82461.e8  1
2003 Fechner U, Franke L, Renner S, Schneider P, Schneider G. Comparison of correlation vector methods for ligand-based similarity searching. Journal of Computer-Aided Molecular Design. 17: 687-98. PMID 15068367 DOI: 10.1023/B:JCAM.0000017375.61558.ad  1
2003 Bender A, van Dooren GG, Ralph SA, McFadden GI, Schneider G. Properties and prediction of mitochondrial transit peptides from Plasmodium falciparum. Molecular and Biochemical Parasitology. 132: 59-66. PMID 14599665 DOI: 10.1016/J.Molbiopara.2003.07.001  1
2003 Martin O, Brandriss MC, Schneider G, Bakalinsky AT. Improved anaerobic use of arginine by Saccharomyces cerevisiae. Applied and Environmental Microbiology. 69: 1623-8. PMID 12620851 DOI: 10.1128/Aem.69.3.1623-1628.2003  0.01
2003 Schüller A, Schneider G, Byvatov E. SMILIB: Rapid Assembly of Combinatorial Libraries in SMILES Notation Qsar & Combinatorial Science. 22: 719-721. DOI: 10.1002/Qsar.200310008  1
2002 Roche O, Schneider P, Zuegge J, Guba W, Kansy M, Alanine A, Bleicher K, Danel F, Gutknecht EM, Rogers-Evans M, Neidhart W, Stalder H, Dillon M, Sjögren E, Fotouhi N, ... ... Schneider G, et al. Development of a virtual screening method for identification of "frequent hitters" in compound libraries. Journal of Medicinal Chemistry. 45: 137-42. PMID 11754585 DOI: 10.1021/JM010934D  1
2001 Zuegge J, Ralph S, Schmuker M, McFadden GI, Schneider G. Deciphering apicoplast targeting signals--feature extraction from nuclear-encoded precursors of Plasmodium falciparum apicoplast proteins. Gene. 280: 19-26. PMID 11738814 DOI: 10.1016/S0378-1119(01)00776-4  1
2001 Zuegge J, Schneider G, Coassolo P, Lavé T. Prediction of hepatic metabolic clearance: comparison and assessment of prediction models. Clinical Pharmacokinectics. 40: 553-563. PMID 11510631 DOI: 10.2165/00003088-200140070-00006  1
2001 Emanuelsson O, Von Heijne G, Schneider G. Analysis and prediction of mitochondrial targeting pep tides Methods in Cell Biology. 175-187. PMID 11381593 DOI: 10.1016/S0091-679X(01)65011-8  1
2001 and ML, Schneider G. Scaffold architecture and pharmacophoric properties of natural products and trade drugs: application in the design of natural product-based combinatorial libraries. Acs Combinatorial Science. 3: 284-289. PMID 11350252 DOI: 10.1021/Cc000097L  0.01
2000 Stahl M, Taroni C, Schneider G. Mapping of protein surface cavities and prediction of enzyme class by a self-organizing neural network. Protein Engineering. 13: 83-88. PMID 10708646 DOI: 10.1093/Protein/13.2.83  0.01
1999 Schneider G. Corrigendum to: “How many potentially secreted proteins are contained in a bacterial genome?” [Gene 237 (1999) 113–121] Gene. 240: 245. PMID 10564833 DOI: 10.1016/S0378-1119(99)00436-9  0.01
1999 Schneider G, Neidhart W, Giller T, Schmid G. “Scaffold‐Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening Angewandte Chemie. 38: 2894-2896. PMID 10540384 DOI: 10.1002/(Sici)1521-3773(19991004)38:19<2894::Aid-Anie2894>3.0.Co;2-F  0.01
1998 Wrede P, Landt O, Klages S, Fatemi A, Hahn U, Schneider G. Peptide design aided by neural networks: biological activity of artificial signal peptidase I cleavage sites. Biochemistry. 37: 3588-93. PMID 9530285 DOI: 10.1021/bi9726032  1
1998 Schneider G, Sjöling S, Wallin E, Wrede P, Glaser E, Von Heijne G. Feature-extraction from endopeptidase cleavage sites in mitochondrial targeting peptides Proteins: Structure, Function and Genetics. 30: 49-60. PMID 9443340 DOI: 10.1002/(SICI)1097-0134(19980101)30:1<49::AID-PROT5>3.0.CO;2-F  1
1996 Schuchhardt J, Schneider G, Reichelt J, Schomburg D, Wrede P. Local structural motifs of protein backbones are classified by self-organizing neural networks. Protein Engineering. 9: 833-842. PMID 8931122 DOI: 10.1093/Protein/9.10.833  1
1996 Lohmann R, Schneider G, Wrede P. Structure optimization of an artificial neural filter detecting membrane-spanning amino acid sequences. Biopolymers. 38: 13-29. PMID 8679941 DOI: 10.1002/(Sici)1097-0282(199601)38:1<13::Aid-Bip2>3.0.Co;2-Z  1
1995 Schneider G, Schuchhardt J, Wrede P. Peptide design in machina: development of artificial mitochondrial protein precursor cleavage sites by simulated molecular evolution. Biophysical Journal. 68: 434-447. PMID 7696497 DOI: 10.1016/S0006-3495(95)80205-5  1
1994 Schneider G, Wrede P. The rational design of amino acid sequences by artificial neural networks and simulated molecular evolution: de novo design of an idealized leader peptidase cleavage site. Biophysical Journal. 66: 335-344. PMID 8161687 DOI: 10.1016/S0006-3495(94)80782-9  1
1994 Lohmann R, Schneider G, Behrens D, Wrede P. A neural network model for the prediction of membrane‐spanning amino acid sequences Protein Science. 3: 1597-1601. PMID 7833818 DOI: 10.1002/Pro.5560030924  1
1993 Schneider G, Röhlk S, Wrede P. Analysis of cleavage-site patterns in protein precursor sequences with a perceptron-type neural network. Biochemical and Biophysical Research Communications. 194: 951-959. PMID 8343174 DOI: 10.1006/Bbrc.1993.1913  1
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