| Year |
Citation |
Score |
| 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 |
0.324 |
|
| 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 |
0.36 |
|
| 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 |
0.345 |
|
| 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 |
0.38 |
|
| 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 |
0.338 |
|
| 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 |
0.326 |
|
| 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 |
0.319 |
|
| 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 |
0.374 |
|
| 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 |
0.327 |
|
| 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 |
0.342 |
|
| 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 |
0.356 |
|
| 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 |
0.326 |
|
| 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 |
0.331 |
|
| 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 |
0.373 |
|
| 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 |
0.316 |
|
| 2019 |
Button A, Merk D, Hiss JA, Schneider G. Automated de novo molecular design by hybrid machine intelligence and rule-driven chemical synthesis Nature Machine Intelligence. 1: 307-315. DOI: 10.1038/s42256-019-0067-7 |
0.393 |
|
| 2019 |
Schneider G. Mind and machine in drug design Nature Machine Intelligence. 1: 128-130. DOI: 10.1038/S42256-019-0030-7 |
0.307 |
|
| 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 |
0.312 |
|
| 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 |
0.372 |
|
| 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 |
0.322 |
|
| 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 |
0.307 |
|
| 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 |
0.382 |
|
| 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 |
0.302 |
|
| 2018 |
Schneider P, Schneider G. Polypharmacological Drug-target Inference for Chemogenomics. Molecular Informatics. PMID 29797496 DOI: 10.1002/minf.201800050 |
0.329 |
|
| 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 |
0.321 |
|
| 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 |
0.307 |
|
| 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 |
0.378 |
|
| 2017 |
Schneider G. Automating drug discovery. Nature Reviews. Drug Discovery. PMID 29242609 DOI: 10.1038/nrd.2017.232 |
0.353 |
|
| 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 |
0.391 |
|
| 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 |
0.347 |
|
| 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 |
0.367 |
|
| 2017 |
Schneider P, Schneider G. Privileged Structures Revisited. Angewandte Chemie (International Ed. in English). PMID 28558125 DOI: 10.1002/anie.201702816 |
0.348 |
|
| 2017 |
Müller AT, Gabernet G, Hiss JA, Schneider G. modlAMP: Python for antimicrobial peptides. Bioinformatics (Oxford, England). PMID 28472272 DOI: 10.1093/bioinformatics/btx285 |
0.305 |
|
| 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 |
0.302 |
|
| 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 |
0.339 |
|
| 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 |
0.357 |
|
| 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 |
0.318 |
|
| 2016 |
Reker D, Schneider P, Schneider G. Multi-objective active machine learning rapidly improves structure-activity models and reveals new protein-protein interaction inhibitors. Chemical Science. 7: 3919-3927. PMID 30155037 DOI: 10.1039/c5sc04272k |
0.365 |
|
| 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 |
0.341 |
|
| 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 |
0.311 |
|
| 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 |
0.309 |
|
| 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 |
0.375 |
|
| 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 |
0.369 |
|
| 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 |
0.363 |
|
| 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 |
0.363 |
|
| 2016 |
Gawehn E, Hiss JA, Schneider G. Deep Learning in Drug Discovery. Molecular Informatics. 35: 3-14. PMID 27491648 DOI: 10.1002/minf.201501008 |
0.309 |
|
| 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 |
0.35 |
|
| 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 |
0.343 |
|
| 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 |
0.375 |
|
| 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 |
0.39 |
|
| 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 |
0.387 |
|
| 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 |
0.321 |
|
| 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 |
0.3 |
|
| 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 |
0.377 |
|
| 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 |
0.391 |
|
| 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 |
0.318 |
|
| 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 |
0.322 |
|
| 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 |
0.336 |
|
| 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 |
0.368 |
|
| 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 |
0.365 |
|
| 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 |
0.328 |
|
| 2014 |
Schneider G. Future De Novo Drug Design. Molecular Informatics. 33: 397-402. PMID 27485977 DOI: 10.1002/minf.201400034 |
0.372 |
|
| 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 |
0.318 |
|
| 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 |
0.385 |
|
| 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 |
0.348 |
|
| 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 |
0.301 |
|
| 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 |
0.34 |
|
| 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 |
0.33 |
|
| 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 |
0.411 |
|
| 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 |
0.324 |
|
| 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 |
0.401 |
|
| 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 |
0.379 |
|
| 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 |
0.334 |
|
| 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 |
0.365 |
|
| 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 |
0.303 |
|
| 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 |
0.339 |
|
| 2014 |
Reutlinger M, Rodrigues T, Schneider P, Schneider G. Go with the flow: de-orphaning focused combinatorial libraries Journal of Cheminformatics. 6. DOI: 10.1186/1758-2946-6-S1-P49 |
0.365 |
|
| 2014 |
Kunze J, Todoroff N, Rodrigues T, Schneider P, Schneider G. Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors Journal of Cheminformatics. 6. DOI: 10.1186/1758-2946-6-S1-P48 |
0.341 |
|
| 2014 |
Reker D, Rodrigues T, Schneider P, Schneider G. Target prediction by cascaded self-organizing maps for ligand de-orphaning and side-effect investigation Journal of Cheminformatics. 6. DOI: 10.1186/1758-2946-6-S1-P47 |
0.37 |
|
| 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 |
0.351 |
|
| 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 |
0.304 |
|
| 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 |
0.31 |
|
| 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 |
0.389 |
|
| 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 |
0.32 |
|
| 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 |
0.309 |
|
| 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 |
0.34 |
|
| 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 |
0.407 |
|
| 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 |
0.312 |
|
| 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 |
0.308 |
|
| 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 |
0.337 |
|
| 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 |
0.366 |
|
| 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 |
0.343 |
|
| 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 |
0.341 |
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| 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 |
0.334 |
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| 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 |
0.331 |
|
| 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 |
0.331 |
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| 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 |
0.338 |
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| 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 |
0.344 |
|
| 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 |
0.352 |
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| 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 |
0.377 |
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| 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 |
0.378 |
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| 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 |
0.364 |
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| 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 |
0.341 |
|
| 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 |
0.311 |
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| 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 |
0.325 |
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| 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 |
0.32 |
|
| 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 |
0.366 |
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| 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 |
0.331 |
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| 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 |
0.363 |
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| 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 |
0.331 |
|
| 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 |
0.313 |
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| 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 |
0.308 |
|
| 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 |
0.348 |
|
| 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 |
0.353 |
|
| 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 |
0.339 |
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| 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 |
0.37 |
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| 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 |
0.37 |
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| 2011 |
Klenner A, Reutlinger M, Schneider G. Visualization and virtual screening in molecular property spaces Journal of Cheminformatics. 3. DOI: 10.1186/1758-2946-3-S1-P8 |
0.3 |
|
| 2011 |
Urbanek DA, Proschak E, Tanrikulu Y, Becker S, Karas M, Schneider G. Scaffold-hopping from aminoglycosides to small synthetic inhibitors of bacterial protein biosynthesis using a pseudoreceptor model Medchemcomm. 2: 181. DOI: 10.1039/C0MD00207K |
0.325 |
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| 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 |
0.357 |
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| 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 |
0.353 |
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| 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 |
0.317 |
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| 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 |
0.363 |
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| 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 |
0.342 |
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| 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 |
0.326 |
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| 2010 |
Schneider G, Schüller A. Adaptive combinatorial design of focused compound libraries. Methods in Molecular Biology (Clifton, N.J.). 572: 135-47. PMID 20694689 DOI: 10.1007/978-1-60761-244-5_8 |
0.365 |
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| 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 |
0.316 |
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| 2010 |
Schneider G. Virtual screening: an endless staircase? Nature Reviews. Drug Discovery. 9: 273-6. PMID 20357802 DOI: 10.1038/nrd3139 |
0.324 |
|
| 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 |
0.34 |
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| 2010 |
Weisel M, Kriegl JM, Schneider G. Architectural repertoire of ligand-binding pockets on protein surfaces. Chembiochem : a European Journal of Chemical Biology. 11: 556-63. PMID 20069621 DOI: 10.1002/cbic.200900604 |
0.323 |
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| 2010 |
Rörsch F, Wobst I, Zettl H, Schubert-Zsilavecz M, Grösch S, Geisslinger G, Schneider G, Proschak E. Nonacidic inhibitors of human microsomal prostaglandin synthase 1 (mPGES 1) identified by a multistep virtual screening protocol. Journal of Medicinal Chemistry. 53: 911-5. PMID 20025212 DOI: 10.1021/jm9012505 |
0.308 |
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| 2010 |
Keppner S, Proschak E, Schneider G, Spänkuch B. SBE13, a newly identified inhibitor of inactive polo-like kinase 1 Journal of Cheminformatics. 2. DOI: 10.1186/1758-2946-2-S1-P54 |
0.309 |
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| 2010 |
Rupp M, Schroeter T, Steri R, Proschak E, Hansen K, Zettl H, Rau O, Schubert-Zsilavecz M, Müller K, Schneider G. Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist Journal of Cheminformatics. 2. DOI: 10.1186/1758-2946-2-S1-P27 |
0.37 |
|
| 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 |
0.374 |
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| 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 |
0.404 |
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| 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 |
0.303 |
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| 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 |
0.364 |
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| 2009 |
Krueger BA, Dietrich A, Baringhaus KH, Schneider G. Scaffold-hopping potential of fragment-based de novo design: the chances and limits of variation. Combinatorial Chemistry & High Throughput Screening. 12: 383-96. PMID 19442066 DOI: 10.2174/138620709788167971 |
0.379 |
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| 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 |
0.33 |
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| 2009 |
Schneider P, Tanrikulu Y, Schneider G. Self-organizing maps in drug discovery: compound library design, scaffold-hopping, repurposing. Current Medicinal Chemistry. 16: 258-66. PMID 19149576 DOI: 10.2174/092986709787002655 |
0.385 |
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| 2009 |
Weisel M, Proschak E, Kriegl JM, Schneider G. Form follows function: shape analysis of protein cavities for receptor-based drug design. Proteomics. 9: 451-9. PMID 19142949 DOI: 10.1002/pmic.200800092 |
0.336 |
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| 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 |
0.369 |
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| 2009 |
Hähnke V, Hofmann B, Grgat T, Proschak E, Steinhilber D, Schneider G. PhAST: pharmacophore alignment search tool. Journal of Computational Chemistry. 30: 761-71. PMID 18727161 DOI: 10.1002/jcc.21095 |
0.389 |
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| 2009 |
Meissner M, Koch O, Klebe G, Schneider G. Prediction of turn types in protein structure by machine-learning classifiers. Proteins. 74: 344-52. PMID 18618702 DOI: 10.1002/prot.22164 |
0.303 |
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| 2009 |
Werner T, Geppert T, Tanrikulu Y, Proschak E, Schneider G. Pseudoreceptor-based pocket selection in a molecular dynamics simulation of the histamine H4 receptor Chemistry Central Journal. 3. DOI: 10.1186/1752-153X-3-S1-P74 |
0.328 |
|
| 2009 |
Weisel M, Kriegl J, Schneider G. PocketGraph: graph representation of binding site volumes Chemistry Central Journal. 3. DOI: 10.1186/1752-153X-3-S1-P66 |
0.304 |
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| 2009 |
Keppner S, Proschak E, Schneider G, Spänkuch B. Identification of Plk1 type II inhibitors by structure-based virtual screening Chemistry Central Journal. 3. DOI: 10.1186/1752-153X-3-S1-P65 |
0.314 |
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| 2009 |
Löwer M, Tanrikulu Y, Weisel M, Schneider G. Fuzzy virtual ligands for virtual screening Chemistry Central Journal. 3. DOI: 10.1186/1752-153X-3-S1-P63 |
0.357 |
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| 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 |
0.348 |
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| 2008 |
Grabowski K, Baringhaus KH, Schneider G. Scaffold diversity of natural products: inspiration for combinatorial library design. Natural Product Reports. 25: 892-904. PMID 18820757 DOI: 10.1039/b715668p |
0.335 |
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| 2008 |
Tanrikulu Y, Schneider G. Pseudoreceptor models in drug design: bridging ligand- and receptor-based virtual screening. Nature Reviews. Drug Discovery. 7: 667-77. PMID 18636071 DOI: 10.1038/nrd2615 |
0.353 |
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| 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 |
0.373 |
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| 2008 |
Alig L, Alsenz J, Andjelkovic M, Bendels S, Bénardeau A, Bleicher K, Bourson A, David-Pierson P, Guba W, Hildbrand S, Kube D, Lübbers T, Mayweg AV, Narquizian R, Neidhart W, ... ... Schneider G, et al. Benzodioxoles: novel cannabinoid-1 receptor inverse agonists for the treatment of obesity. Journal of Medicinal Chemistry. 51: 2115-27. PMID 18335976 DOI: 10.1021/jm701487t |
0.317 |
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| 2008 |
Proschak E, Rupp M, Derksen S, Schneider G. Shapelets: possibilities and limitations of shape-based virtual screening. Journal of Computational Chemistry. 29: 108-14. PMID 17516427 DOI: 10.1002/jcc.20770 |
0.313 |
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| 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 |
0.339 |
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| 2008 |
Grabowski K, Proschak E, Baringhaus K, Rau O, Schubert-Zsilavecz M, Schneider G. Bioisosteric Replacement of Molecular Scaffolds: From Natural Products to Synthetic Compounds Natural Product Communications. 3: 1934578X0800300. DOI: 10.1177/1934578X0800300821 |
0.344 |
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| 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 |
0.667 |
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| 2007 |
Schüller A, Suhartono M, Fechner U, Tanrikulu Y, Breitung S, Scheffer U, Göbel MW, Schneider G. The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA. Journal of Computer-Aided Molecular Design. 22: 59-68. PMID 18064402 DOI: 10.1007/s10822-007-9157-4 |
0.366 |
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| 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 |
0.65 |
|
| 2007 |
Weisel M, Proschak E, Schneider G. PocketPicker: analysis of ligand binding-sites with shape descriptors. Chemistry Central Journal. 1: 7. PMID 17880740 DOI: 10.1186/1752-153X-1-7 |
0.3 |
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| 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 |
0.341 |
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| 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 |
0.647 |
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| 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 |
0.372 |
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| 2007 |
Fechner U, Schneider G. Flux (2): comparison of molecular mutation and crossover operators for ligand-based de novo design. Journal of Chemical Information and Modeling. 47: 656-67. PMID 17315990 DOI: 10.1021/ci6005307 |
0.329 |
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| 2007 |
Hiss JA, Bredenbeck A, Losch FO, Wrede P, Walden P, Schneider G. Design of MHC I stabilizing peptides by agent-based exploration of sequence space. Protein Engineering, Design & Selection : Peds. 20: 99-108. PMID 17314106 DOI: 10.1093/PROTEIN/GZL054 |
0.314 |
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| 2007 |
Renner S, Schwab CH, Gasteiger J, Schneider G. Impact of conformational flexibility on three-dimensional similarity searching using correlation vectors. Journal of Chemical Information and Modeling. 46: 2324-32. PMID 17125176 DOI: 10.1021/ci050075s |
0.335 |
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| 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 |
0.623 |
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| 2007 |
Grabowski K, Schneider G. Properties and Architecture of Drugs and Natural Products Revisited Current Chemical Biology. 1: 115-127. DOI: 10.2174/2212796810701010115 |
0.331 |
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| 2007 |
Byvatov E, Baringhaus K, Schneider G, Matter H. A Virtual Screening Filter for Identification of Cytochrome P450 2C9 (CYP2C9) Inhibitors Qsar & Combinatorial Science. 26: 618-628. DOI: 10.1002/QSAR.200630143 |
0.382 |
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| 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 |
0.314 |
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| 2007 |
Renner S, Hechenberger M, Noeske T, Böcker A, Jatzke C, Schmuker M, Parsons C, Weil T, Schneider G. Suche nach Wirkstoff-Grundgerüsten mit 3D-Pharmakophorhypothesen und Ensembles neuronaler Netze Angewandte Chemie. 119: 5432-5435. DOI: 10.1002/Ange.200604125 |
0.607 |
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| 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 |
0.368 |
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| 2006 |
Schüller A, Fechner U, Renner S, Franke L, Weber L, Schneider G. A pseudo-ligand approach to virtual screening. Combinatorial Chemistry & High Throughput Screening. 9: 359-64. PMID 16787149 DOI: 10.2174/138620706777452375 |
0.359 |
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| 2006 |
Fechner U, Schneider G. Flux (1): a virtual synthesis scheme for fragment-based de novo design. Journal of Chemical Information and Modeling. 46: 699-707. PMID 16563000 DOI: 10.1021/ci0503560 |
0.363 |
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| 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 |
0.635 |
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| 2006 |
Givehchi A, Schneider G. Multi-space classification for predicting GPCR-ligands. Molecular Diversity. 9: 371-83. PMID 16311814 DOI: 10.1007/s11030-005-6293-4 |
0.323 |
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| 2006 |
Böcker A, Derksen S, Schmidt E, Teckentrup A, Schneider G. A hierarchical clustering approach for large compound libraries. Journal of Chemical Information and Modeling. 45: 807-15. PMID 16045274 DOI: 10.1021/ci0500029 |
0.305 |
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| 2006 |
Schneider G, Schneider P, Renner S. Scaffold-Hopping: How Far Can You Jump? Qsar & Combinatorial Science. 25: 1162-1171. DOI: 10.1002/QSAR.200610091 |
0.35 |
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| 2006 |
Schneider G. Virtual Screening in Drug Discovery. Edited by Juan Alvarez and Brian Shoichet. Chembiochem. 7: 390-390. DOI: 10.1002/CBIC.200500530 |
0.306 |
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| 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 |
0.36 |
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| 2005 |
Schneider G, Fechner U. Computer-based de novo design of drug-like molecules. Nature Reviews. Drug Discovery. 4: 649-63. PMID 16056391 DOI: 10.1038/nrd1799 |
0.342 |
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| 2005 |
Renner S, Ludwig V, Boden O, Scheffer U, Göbel M, Schneider G. New inhibitors of the Tat-TAR RNA interaction found with a "fuzzy" pharmacophore model. Chembiochem : a European Journal of Chemical Biology. 6: 1119-25. PMID 15883975 DOI: 10.1002/cbic.200400376 |
0.31 |
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| 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 |
0.369 |
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| 2005 |
Byvatov E, Schneider G. SVM-based feature selection for characterization of focused compound collections. Journal of Chemical Information and Computer Sciences. 44: 993-9. PMID 15154767 DOI: 10.1021/ci0342876 |
0.341 |
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| 2005 |
Paetz J, Schneider G. A neuro-fuzzy approach to virtual screening in molecular bioinformatics Fuzzy Sets and Systems. 152: 67-82. DOI: 10.1016/j.fss.2004.10.015 |
0.38 |
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| 2005 |
Fechner U, Paetz J, Schneider G. Comparison of Three Holographic Fingerprint Descriptors and their Binary Counterparts Qsar & Combinatorial Science. 24: 961-967. DOI: 10.1002/QSAR.200530118 |
0.34 |
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| 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 |
0.658 |
|
| 2004 |
Renner S, Schneider G. Fuzzy pharmacophore models from molecular alignments for correlation-vector-based virtual screening. Journal of Medicinal Chemistry. 47: 4653-64. PMID 15341481 DOI: 10.1021/JM031139Y |
0.331 |
|
| 2004 |
Schneider G, Fechner U. Advances in the prediction of protein targeting signals. Proteomics. 4: 1571-80. PMID 15174127 DOI: 10.1002/PMIC.200300786 |
0.313 |
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| 2004 |
Byvatov E, Fechner U, Sadowski J, Schneider G. Comparison of support vector machine and artificial neural network systems for drug/nondrug classification. Journal of Chemical Information and Computer Sciences. 43: 1882-9. PMID 14632437 DOI: 10.1021/ci0341161 |
0.309 |
|
| 2004 |
Schneider G, Nettekoven M. Ligand-based combinatorial design of selective purinergic receptor (A2A) antagonists using self-organizing maps. Journal of Combinatorial Chemistry. 5: 233-7. PMID 12739938 DOI: 10.1021/CC020092J |
0.363 |
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| 2004 |
Rogers-Evans M, Alanine A, Bleicher K, Kube D, Schneider G. Identification of novel cannabinoid receptor ligandsvia evolutionary de novo design and rapid parallel synthesis Qsar & Combinatorial Science. 23: 426-430. DOI: 10.1002/QSAR.200410012 |
0.352 |
|
| 2004 |
Böcker A, Schneider G, Teckentrup A. Status of HTS Data Mining Approaches Qsar & Combinatorial Science. 23: 207-213. DOI: 10.1002/QSAR.200330860 |
0.336 |
|
| 2004 |
Fechner U, Schneider G. Optimization of a Pharmacophore-based Correlation Vector Descriptor for Similarity Searching Qsar & Combinatorial Science. 23: 19-22. DOI: 10.1002/QSAR.200330855 |
0.314 |
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| 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 |
0.353 |
|
| 2003 |
Schneider G. Trends in virtual combinatorial library design. Current Medicinal Chemistry. 9: 2095-101. PMID 12470249 DOI: 10.2174/0929867023368755 |
0.394 |
|
| 2003 |
Schneider G, Böhm HJ. Virtual screening and fast automated docking methods. Drug Discovery Today. 7: 64-70. PMID 11790605 DOI: 10.1016/S1359-6446(01)02091-8 |
0.323 |
|
| 2003 |
Schneider P, Schneider G. Collection of Bioactive Reference Compounds for Focused Library Design Qsar & Combinatorial Science. 22: 713-718. DOI: 10.1002/QSAR.200330825 |
0.375 |
|
| 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 |
0.311 |
|
| 2003 |
Givehchi A, Dietrich A, Wrede P, Schneider G. ChemSpaceShuttle: A tool for data mining in drug discovery by classification, projection, and 3D visualization Qsar & Combinatorial Science. 22: 549-559. DOI: 10.1002/QSAR.200310007 |
0.345 |
|
| 2002 |
Roche O, Trube G, Zuegge J, Pflimlin P, Alanine A, Schneider G. A virtual screening method for prediction of the HERG potassium channel liability of compound libraries. Chembiochem : a European Journal of Chemical Biology. 3: 455-9. PMID 12007180 DOI: 10.1002/1439-7633(20020503)3:5<455::AID-CBIC455>3.0.CO;2-L |
0.353 |
|
| 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 |
0.369 |
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| 2002 |
Zuegge J, Fechner U, Roche O, Parrott N, Engkvist O, Schneider G. A fast virtual screening filter for cytochrome P450 3A4 inhibition liability of compound libraries Quantitative Structure-Activity Relationships. 21: 249-256. DOI: 10.1002/1521-3838(200208)21:3<249::AID-QSAR249>3.0.CO;2-S |
0.366 |
|
| 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 |
0.664 |
|
| 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 |
0.336 |
|
| 2000 |
Schneider G. Neural networks are useful tools for drug design. Neural Networks : the Official Journal of the International Neural Network Society. 13: 15-6. PMID 10935454 DOI: 10.1016/S0893-6080(99)00094-5 |
0.32 |
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| 2000 |
Schneider G, Lee ML, Stahl M, Schneider P. De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks. Journal of Computer-Aided Molecular Design. 14: 487-94. PMID 10896320 DOI: 10.1023/A:1008184403558 |
0.356 |
|
| 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 |
0.334 |
|
| 1998 |
Schneider G, Wrede P. Artificial neural networks for computer-based molecular design. Progress in Biophysics and Molecular Biology. 70: 175-222. PMID 9830312 DOI: 10.1016/S0079-6107(98)00026-1 |
0.316 |
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| 1998 |
Schneider G, Schrödl W, Wallukat G, Müller J, Nissen E, Rönspeck W, Wrede P, Kunze R. Peptide design by artificial neural networks and computer-based evolutionary search. Proceedings of the National Academy of Sciences of the United States of America. 95: 12179-84. PMID 9770460 DOI: 10.1073/PNAS.95.21.12179 |
0.306 |
|
| 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 |
0.302 |
|
| 1995 |
Schneider G, Schuchhardt J, Wrede P. Artificial neural networks and simulated molecular evolution are potential tools for sequence-oriented protein design. Computer Applications in the Biosciences : Cabios. 10: 635-45. PMID 7704662 DOI: 10.1093/bioinformatics/10.6.635 |
0.322 |
|
| 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 |
0.303 |
|
| 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 |
0.3 |
|
| 1993 |
Schneider G, Wrede P. Development of artificial neural filters for pattern recognition in protein sequences. Journal of Molecular Evolution. 36: 586-95. PMID 8350352 DOI: 10.1007/BF00556363 |
0.307 |
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