Igor V. Tetko - Publications

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133 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 Ghosh D, Koch U, Hadian K, Sattler M, Tetko IV. Highly Accurate Filters to Flag Frequent Hitters in AlphaScreen Assays by Suggesting their Mechanism. Molecular Informatics. e2100151. PMID 34676998 DOI: 10.1002/minf.202100151  1
2021 Mansouri K, Karmaus AL, Fitzpatrick J, Patlewicz G, Pradeep P, Alberga D, Alepee N, Allen TEH, Allen D, Alves VM, Andrade CH, Auernhammer TR, Ballabio D, Bell S, Benfenati E, ... ... Tetko IV, et al. Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite. Environmental Health Perspectives. 129: 109001. PMID 34647794 DOI: 10.1289/EHP10369  1
2021 Mansouri K, Karmaus A, Fitzpatrick J, Patlewicz G, Pradeep P, Alberga D, Alepee N, Allen TEH, Allen D, Alves VM, Andrade CH, Auernhammer TR, Ballabio D, Bell S, Benfenati E, ... ... Tetko IV, et al. Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite. Environmental Health Perspectives. 129: 79001. PMID 34242083 DOI: 10.1289/EHP9883  1
2021 Lian X, Xia Z, Li X, Karpov P, Jin H, Tetko IV, Xia J, Wu S. Anti-MRSA drug discovery by ligand-based virtual screening and biological evaluation. Bioorganic Chemistry. 114: 105042. PMID 34120024 DOI: 10.1016/j.bioorg.2021.105042  0.01
2021 Mansouri K, Karmaus AL, Fitzpatrick J, Patlewicz G, Pradeep P, Alberga D, Alepee N, Allen TEH, Allen D, Alves VM, Andrade CH, Auernhammer TR, Ballabio D, Bell S, Benfenati E, ... ... Tetko IV, et al. CATMoS: Collaborative Acute Toxicity Modeling Suite. Environmental Health Perspectives. 129: 47013. PMID 33929906 DOI: 10.1289/EHP8495  1
2021 Kleinstreuer NC, Tetko IV, Tong W. Introduction to Special Issue: Computational Toxicology. Chemical Research in Toxicology. 34: 171-175. PMID 33583184 DOI: 10.1021/acs.chemrestox.1c00032  0.01
2021 Wu L, Huang R, Tetko IV, Xia Z, Xu J, Tong W. Trade-off Predictivity and Explainability for Machine-Learning Powered Predictive Toxicology: An in-Depth Investigation with Tox21 Data Sets. Chemical Research in Toxicology. PMID 33513003 DOI: 10.1021/acs.chemrestox.0c00373  0.01
2021 Semenyuta IV, Trush MM, Kovalishyn VV, Rogalsky SP, Hodyna DM, Karpov P, Xia Z, Tetko IV, Metelytsia LO. Structure-Activity Relationship Modeling and Experimental Validation of the Imidazolium and Pyridinium Based Ionic Liquids as Potential Antibacterials of MDR and . International Journal of Molecular Sciences. 22. PMID 33429999 DOI: 10.3390/ijms22020563  1
2020 Karpov P, Godin G, Tetko IV. Transformer-CNN: Swiss knife for QSAR modeling and interpretation. Journal of Cheminformatics. 12: 17. PMID 33431004 DOI: 10.1186/s13321-020-00423-w  0.01
2020 van Deursen R, Ertl P, Tetko IV, Godin G. GEN: highly efficient SMILES explorer using autodidactic generative examination networks. Journal of Cheminformatics. 12: 22. PMID 33430998 DOI: 10.1186/S13321-020-00425-8  0.01
2020 Tetko IV, Engkvist O. From Big Data to Artificial Intelligence: chemoinformatics meets new challenges. Journal of Cheminformatics. 12: 74. PMID 33339533 DOI: 10.1186/s13321-020-00475-y  0.01
2020 Tetko IV, Karpov P, Van Deursen R, Godin G. State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis. Nature Communications. 11: 5575. PMID 33149154 DOI: 10.1038/s41467-020-19266-y  0.01
2020 Muratov EN, Bajorath J, Sheridan RP, Tetko IV, Filimonov D, Poroikov V, Oprea TI, Baskin II, Varnek A, Roitberg A, Isayev O, Curtarolo S, Fourches D, Cohen Y, Aspuru-Guzik A, et al. Correction: QSAR without borders. Chemical Society Reviews. PMID 32441715 DOI: 10.1039/D0Cs90041A  1
2020 Muratov EN, Bajorath J, Sheridan RP, Tetko IV, Filimonov D, Poroikov V, Oprea TI, Baskin II, Varnek A, Roitberg A, Isayev O, Curtalolo S, Fourches D, Cohen Y, Aspuru-Guzik A, et al. QSAR without borders. Chemical Society Reviews. PMID 32356548 DOI: 10.1039/D0Cs00098A  1
2020 Ratkova EL, Dawidowski M, Napolitano V, Dubin G, Fino R, Ostertag MS, Sattler M, Popowicz G, Tetko IV. Water envelope has a critical impact on the design of protein-protein interaction inhibitors. Chemical Communications (Cambridge, England). PMID 32195483 DOI: 10.1039/C9Cc07714F  0.01
2020 Kleinstreuer NC, Tong W, Tetko IV. Computational Toxicology. Chemical Research in Toxicology. 33: 687-688. PMID 32172570 DOI: 10.1021/acs.chemrestox.0c00070  0.01
2020 Trush MM, Kovalishyn V, Hodyna D, Golovchenko OV, Chumachenko S, Tetko IV, Brovarets VS, Metelytsia L. In silico and in vitro studies of a number PILs as new antibacterials against MDR clinical isolate Acinetobacter baumannii. Chemical Biology & Drug Design. PMID 32168424 DOI: 10.1111/Cbdd.13678  0.01
2020 Tetko IV, Tropsha A. Joint Virtual Special Issue on Computational Toxicology. Journal of Chemical Information and Modeling. PMID 32101004 DOI: 10.1021/Acs.Jcim.0C00140  1
2020 Mansouri K, Kleinstreuer N, Abdelaziz AM, Alberga D, Alves VM, Andersson PL, Andrade CH, Bai F, Balabin I, Ballabio D, Benfenati E, Bhhatarai B, Boyer S, Chen J, Consonni V, ... ... Tetko IV, et al. CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity. Environmental Health Perspectives. 128: 27002. PMID 32074470 DOI: 10.1289/Ehp5580  1
2019 Dawidowski M, Kalel VC, Napolitano V, Fino R, Schorpp K, Emmanouilidis L, Lenhart D, Ostertag M, Kaiser M, Kolonko M, Tippler B, Schliebs W, Dubin G, Mäser P, Tetko I, et al. Structure-activity relationship in pyrazolo[4,3-c]pyridines, first inhibitors of PEX14-PEX5 Protein-Protein Interaction (PPI) with trypanocidal activity. Journal of Medicinal Chemistry. PMID 31860309 DOI: 10.1021/Acs.Jmedchem.9B01876  1
2019 Xia Z, Karpov P, Popowicz G, Tetko IV. Focused Library Generator: case of Mdmx inhibitors. Journal of Computer-Aided Molecular Design. PMID 31677002 DOI: 10.1007/S10822-019-00242-8  0.01
2018 Sosnin S, Karlov D, Tetko IV, Fedorov MV. A Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space. Journal of Chemical Information and Modeling. PMID 30589269 DOI: 10.1021/Acs.Jcim.8B00685  0.01
2018 Sosnin S, Vashurina M, Withnall M, Karpov P, Fedorov M, Tetko IV. A Survey of Multi-Task Learning Methods in Chemoinformatics. Molecular Informatics. PMID 30499195 DOI: 10.1002/Minf.201800108  0.01
2018 Gimadiev T, Madzhidov T, Tetko I, Nugmanov R, Casciuc I, Klimchuk O, Bodrov A, Polishchuk P, Antipin I, Varnek A. Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis. Molecular Informatics. PMID 30468317 DOI: 10.1002/Minf.201800104  1
2018 Ghosh D, Koch U, Hadian K, Sattler M, Tetko IV. Luciferase Advisor: High-Accuracy Model To Flag False Positive Hits in Luciferase HTS Assays. Journal of Chemical Information and Modeling. PMID 29667823 DOI: 10.1021/Acs.Jcim.7B00574  1
2018 Kovalishyn V, Grouleff J, Semenyuta I, Sinenko VO, Slivchuk SR, Hodyna D, Brovarets V, Blagodatny V, Poda G, Tetko IV, Metelytsia L. Rational design of isonicotinic acid hydrazide derivatives with anti-tubercular activity: Machine learning, molecular docking, synthesis and biological testing. Chemical Biology & Drug Design. PMID 29536635 DOI: 10.1111/Cbdd.13188  0.01
2017 Kovalishyn V, Abramenko N, Kopernyk I, Charochkina L, Metelytsia L, Tetko IV, Peijnenburg W, Kustov L. Modelling the toxicity of a large set of metal and metal oxide nanoparticles using the OCHEM platform. Food and Chemical Toxicology : An International Journal Published For the British Industrial Biological Research Association. PMID 28802948 DOI: 10.1016/J.Fct.2017.08.008  0.01
2017 Withnall M, Chen H, Tetko IV. Matched Molecular Pair Analysis on Large Melting Point Datasets: a Big Data Perspective. Chemmedchem. PMID 28650584 DOI: 10.1002/Cmdc.201700303  0.01
2016 Tetko IV, Maran U, Tropsha A. Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development. Molecular Informatics. PMID 27778468 DOI: 10.1002/Minf.201600082  1
2016 Tetko IV, Engkvist O, Chen H. Does 'Big Data' exist in medicinal chemistry, and if so, how can it be harnessed? Future Medicinal Chemistry. PMID 27627830 DOI: 10.4155/fmc-2016-0163  0.01
2016 Tetko IV, Engkvist O, Koch U, Reymond JL, Chen H. BIGCHEM: Challenges and Opportunities for Big Data Analysis in Chemistry. Molecular Informatics. PMID 27464907 DOI: 10.1002/Minf.201600073  0.01
2016 Baskin II, Winkler D, Tetko IV. A renaissance of neural networks in drug discovery. Expert Opinion On Drug Discovery. 11: 785-95. PMID 27295548 DOI: 10.1080/17460441.2016.1201262  0.01
2016 Novotarskyi S, Abdelaziz A, Sushko Y, Körner R, Vogt J, Tetko IV. ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank-I Model. Chemical Research in Toxicology. 29: 768-75. PMID 27120770 DOI: 10.1021/Acs.Chemrestox.5B00481  0.01
2016 Brenke JK, Salmina ES, Ringelstetter L, Dornauer S, Kuzikov M, Rothenaigner I, Schorpp K, Giehler F, Gopalakrishnan J, Kieser A, Gul S, Tetko IV, Hadian K. Identification of Small-Molecule Frequent Hitters of Glutathione S-Transferase-Glutathione Interaction. Journal of Biomolecular Screening. PMID 27044684 DOI: 10.1177/1087057116639992  1
2016 Mansouri K, Abdelaziz A, Rybacka A, Roncaglioni A, Tropsha A, Varnek A, Zakharov A, Worth A, Richard AM, Grulke CM, Trisciuzzi D, Fourches D, Horvath D, Benfenati E, Muratov E, ... ... Tetko IV, et al. CERAPP: Collaborative Estrogen Receptor Activity Prediction Project. Environmental Health Perspectives. PMID 26908244 DOI: 10.1289/Ehp.1510267  1
2016 Tetko IV, M Lowe D, Williams AJ. The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS. Journal of Cheminformatics. 8: 2. PMID 26807157 DOI: 10.1186/S13321-016-0113-Y  1
2016 Tetko IV, Varbanov HP, Galanski M, Talmaciu M, Platts JA, Ravera M, Gabano E. Prediction of logP for Pt(II) and Pt(IV) complexes: Comparison of statistical and quantum-chemistry based approaches. Journal of Inorganic Biochemistry. 156: 1-13. PMID 26717258 DOI: 10.1016/J.Jinorgbio.2015.12.006  1
2016 Tetko IV, Lowe D, Williams AJ. The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS Journal of Cheminformatics. DOI: 10.1186/s13321-016-0113-y  1
2016 Tetko IV, Varbanov HP, Galanski M, Talmaciu M, Platts JA, Ravera M, Gabano E. Prediction of logP for Pt(II) and Pt(IV) complexes: Comparison of statistical and quantum-chemistry based approaches Journal of Inorganic Biochemistry. 156: 1-13. DOI: 10.1016/j.jinorgbio.2015.12.006  1
2015 Salmina ES, Haider N, Tetko IV. Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds. Molecules (Basel, Switzerland). 21: E1. PMID 26703557 DOI: 10.3390/Molecules21010001  0.01
2015 Rybacka A, Rudén C, Tetko IV, Andersson PL. Identifying potential endocrine disruptors among industrial chemicals and their metabolites - development and evaluation of in silico tools. Chemosphere. 139: 372-8. PMID 26210185 DOI: 10.1016/J.Chemosphere.2015.07.036  1
2015 Abdelaziz A, Sushko Y, Novotarskyi S, Körner R, Brandmaier S, Tetko IV. Using Online Tool (iPrior) for Modeling ToxCast™ Assays Towards Prioritization of Animal Toxicity Testing. Combinatorial Chemistry & High Throughput Screening. 18: 420-38. PMID 25747436 DOI: 10.2174/1386207318666150305155255  0.01
2014 Vorberg S, Tetko IV. Modeling the Biodegradability of Chemical Compounds Using the Online CHEmical Modeling Environment (OCHEM). Molecular Informatics. 33: 73-85. PMID 27485201 DOI: 10.1002/Minf.201300030  0.01
2014 Sushko Y, Novotarskyi S, Körner R, Vogt J, Abdelaziz A, Tetko IV. Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process. Journal of Cheminformatics. 6: 48. PMID 25544551 DOI: 10.1186/S13321-014-0048-0  0.01
2014 Tetko IV, Sushko Y, Novotarskyi S, Patiny L, Kondratov I, Petrenko AE, Charochkina L, Asiri AM. How accurately can we predict the melting points of drug-like compounds? Journal of Chemical Information and Modeling. 54: 3320-9. PMID 25489863 DOI: 10.1021/Ci5005288  0.01
2014 Cassotti M, Ballabio D, Consonni V, Mauri A, Tetko IV, Todeschini R. Prediction of acute aquatic toxicity toward Daphnia magna by using the GA-kNN method. Alternatives to Laboratory Animals : Atla. 42: 31-41. PMID 24773486 DOI: 10.1177/026119291404200106  1
2014 Brandmaier S, Peijnenburg W, Durjava MK, Kolar B, Gramatica P, Papa E, Bhhatarai B, Kovarich S, Cassani S, Roy PP, Rahmberg M, Öberg T, Jeliazkova N, Golsteijn L, Comber M, ... ... Tetko IV, et al. The QSPR-THESAURUS: the online platform of the CADASTER project. Alternatives to Laboratory Animals : Atla. 42: 13-24. PMID 24773484 DOI: 10.1177/026119291404200104  1
2014 Tetko IV, Schramm KW, Knepper T, Peijnenburg WJ, Hendriks AJ, Navas JM, Nicholls IA, Oberg T, Todeschini R, Schlosser E, Brandmaier S. Experimental and theoretical studies in the EU FP7 Marie Curie Initial Training Network Project, Environmental ChemOinformatics (ECO). Alternatives to Laboratory Animals : Atla. 42: 7-11. PMID 24773483 DOI: 10.1177/026119291404200103  1
2014 Kireeva NV, Ovchinnikova SI, Tetko IV, Asiri AM, Balakin KV, Tsivadze AY. Nonlinear dimensionality reduction for visualizing toxicity data: distance-based versus topology-based approaches. Chemmedchem. 9: 1047-59. PMID 24729490 DOI: 10.1002/Cmdc.201400027  0.01
2013 Brandmaier S, Tetko IV. Robustness in experimental design: A study on the reliability of selection approaches. Computational and Structural Biotechnology Journal. 7: e201305002. PMID 24688738 DOI: 10.1016/S0092-8674(18)90002-4  0.01
2013 Schorpp K, Rothenaigner I, Salmina E, Reinshagen J, Low T, Brenke JK, Gopalakrishnan J, Tetko IV, Gul S, Hadian K. Identification of Small-Molecule Frequent Hitters from AlphaScreen High-Throughput Screens. Journal of Biomolecular Screening. 19: 715-726. PMID 24371213 DOI: 10.1177/1087057113516861  1
2013 Tetko IV, Novotarskyi S, Sushko I, Ivanov V, Petrenko AE, Dieden R, Lebon F, Mathieu B. Development of dimethyl sulfoxide solubility models using 163,000 molecules: using a domain applicability metric to select more reliable predictions. Journal of Chemical Information and Modeling. 53: 1990-2000. PMID 23855787 DOI: 10.1021/Ci400213D  1
2013 Peijnenburg WJ, Tetko IV. Exemplification of the implementation of alternatives to experimental testing in chemical risk assessment - case studies from the CADASTER Project. Preface. Alternatives to Laboratory Animals : Atla. 41: 13-7. PMID 23729050 DOI: 10.1177/026119291304100104  0.01
2013 Tetko IV, Sopasakis P, Kunwar P, Brandmaier S, Novoratskyi S, Charochkina L, Prokopenko V, Peijnenburg WJ. Prioritisation of polybrominated diphenyl ethers (PBDEs) by using the QSPR-THESAURUS web tool. Alternatives to Laboratory Animals : Atla. 41: 127-35. PMID 23614549 DOI: 10.1177/026119291304100112  0.01
2013 Brandmaier S, Novotarskyi S, Sushko I, Tetko IV. From descriptors to predicted properties: experimental design by using applicability domain estimation. Alternatives to Laboratory Animals : Atla. 41: 33-47. PMID 23614543 DOI: 10.1177/026119291304100106  1
2013 Oprisiu I, Novotarskyi S, Tetko IV. Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM). Journal of Cheminformatics. 5: 4. PMID 23321019 DOI: 10.1186/1758-2946-5-4  0.01
2013 Martel S, Gillerat F, Carosati E, Maiarelli D, Tetko IV, Mannhold R, Carrupt PA. Large, chemically diverse dataset of logP measurements for benchmarking studies. European Journal of Pharmaceutical Sciences : Official Journal of the European Federation For Pharmaceutical Sciences. 48: 21-9. PMID 23131797 DOI: 10.1016/J.Ejps.2012.10.019  0.01
2012 Sushko I, Salmina E, Potemkin VA, Poda G, Tetko IV. ToxAlerts: a Web server of structural alerts for toxic chemicals and compounds with potential adverse reactions. Journal of Chemical Information and Modeling. 52: 2310-6. PMID 22876798 DOI: 10.1021/Ci300245Q  1
2012 Brandmaier S, Sahlin U, Tetko IV, Öberg T. PLS-optimal: a stepwise D-optimal design based on latent variables. Journal of Chemical Information and Modeling. 52: 975-83. PMID 22462577 DOI: 10.1021/Ci3000198  1
2012 Tetko IV. The perspectives of computational chemistry modeling. Journal of Computer-Aided Molecular Design. 26: 135-6. PMID 22160554 DOI: 10.1007/S10822-011-9513-2  0.01
2011 Bhhatarai B, Teetz W, Liu T, Öberg T, Jeliazkova N, Kochev N, Pukalov O, Tetko IV, Kovarich S, Papa E, Gramatica P. CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals. Molecular Informatics. 30: 189-204. PMID 27466773 DOI: 10.1002/Minf.201000133  1
2011 Sushko I, Novotarskyi S, Körner R, Pandey AK, Rupp M, Teetz W, Brandmaier S, Abdelaziz A, Prokopenko VV, Tanchuk VY, Todeschini R, Varnek A, Marcou G, Ertl P, Potemkin V, ... ... Tetko IV, et al. Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. Journal of Computer-Aided Molecular Design. 25: 533-54. PMID 21660515 DOI: 10.1186/1758-2946-3-S1-P20  1
2011 Novotarskyi S, Sushko I, Körner R, Pandey AK, Tetko IV. A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition. Journal of Chemical Information and Modeling. 51: 1271-80. PMID 21598906 DOI: 10.1021/Ci200091H  1
2011 Rupp M, Körner R, Tetko IV. Predicting the pKa of small molecule. Combinatorial Chemistry & High Throughput Screening. 14: 307-27. PMID 21470178 DOI: 10.2174/138620711795508403  0.01
2010 Rupp M, Körner R, Tetko IV. Estimation of Acid Dissociation Constants Using Graph Kernels. Molecular Informatics. 29: 731-40. PMID 27464016 DOI: 10.1002/Minf.201000072  0.01
2010 Sushko I, Novotarskyi S, Körner R, Pandey AK, Cherkasov A, Li J, Gramatica P, Hansen K, Schroeter T, Müller KR, Xi L, Liu H, Yao X, Öberg T, Hormozdiari F, ... ... Tetko IV, et al. Applicability domains for classification problems: Benchmarking of distance to models for Ames mutagenicity set. Journal of Chemical Information and Modeling. 50: 2094-111. PMID 21033656 DOI: 10.1021/Ci100253R  1
2010 Villa AE, Tetko IV. Cross-frequency coupling in mesiotemporal EEG recordings of epileptic patients. Journal of Physiology, Paris. 104: 197-202. PMID 19944158 DOI: 10.1016/J.Jphysparis.2009.11.024  1
2009 Tetko IV, Poda GI, Ostermann C, Mannhold R. Large-scale evaluation of log P predictors: local corrections may compensate insufficient accuracy and need of experimentally testing every other compound. Chemistry & Biodiversity. 6: 1837-44. PMID 19937825 DOI: 10.1002/Cbdv.200900075  1
2009 Varnek A, Gaudin C, Marcou G, Baskin I, Pandey AK, Tetko IV. Inductive transfer of knowledge: application of multi-task learning and feature net approaches to model tissue-air partition coefficients. Journal of Chemical Information and Modeling. 49: 133-44. PMID 19125628 DOI: 10.1021/Ci8002914  1
2009 Mannhold R, Poda GI, Ostermann C, Tetko IV. Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds. Journal of Pharmaceutical Sciences. 98: 861-93. PMID 18683876 DOI: 10.1002/Jps.21494  1
2008 Tetko IV. Associative neural network. Methods in Molecular Biology (Clifton, N.J.). 458: 185-202. PMID 19065811 DOI: 10.1023/A:1019903710291  0.01
2008 Tetko IV, Sushko I, Pandey AK, Zhu H, Tropsha A, Papa E, Oberg T, Todeschini R, Fourches D, Varnek A. Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection. Journal of Chemical Information and Modeling. 48: 1733-46. PMID 18729318 DOI: 10.1021/Ci800151M  1
2008 Surmeli D, Ratmann O, Mewes HW, Tetko IV. FunCat functional inference with belief propagation and feature integration Computational Biology and Chemistry. 32: 375-377. PMID 18684672 DOI: 10.1016/J.Compbiolchem.2008.06.004  1
2008 Zhu H, Tropsha A, Fourches D, Varnek A, Papa E, Gramatica P, Oberg T, Dao P, Cherkasov A, Tetko IV. Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis. Journal of Chemical Information and Modeling. 48: 766-84. PMID 18311912 DOI: 10.1021/Ci700443V  1
2008 Tetko IV, Jaroszewicz I, Platts JA, Kuduk-Jaworska J. Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods. Journal of Inorganic Biochemistry. 102: 1424-37. PMID 18289687 DOI: 10.1186/1752-153X-2-S1-P13  1
2008 Tetko IV, Rodchenkov IV, Walter MC, Rattei T, Mewes HW. Beyond the 'best' match: Machine learning annotation of protein sequences by integration of different sources of information Bioinformatics. 24: 621-628. PMID 18174184 DOI: 10.1093/bioinformatics/btm633  1
2007 Cuomo CA, Güldener U, Xu JR, Trail F, Turgeon BG, Di Pietro A, Walton JD, Ma LJ, Baker SE, Rep M, Adam G, Antoniw J, Baldwin T, Calvo S, Chang YL, ... ... Tetko IV, et al. The Fusarium graminearum genome reveals a link between localized polymorphism and pathogen specialization. Science (New York, N.Y.). 317: 1400-2. PMID 17823352 DOI: 10.1126/Science.1143708  1
2007 Kovalishyn VV, Kholodovych V, Tetko IV, Welsh WJ. Volume learning algorithm significantly improved PLS model for predicting the estrogenic activity of xenoestrogens. Journal of Molecular Graphics & Modelling. 26: 591-4. PMID 17433745 DOI: 10.1016/J.Jmgm.2007.03.005  1
2007 Varnek A, Kireeva N, Tetko IV, Baskin II, Solov'ev VP. Exhaustive QSPR studies of a large diverse set of ionic liquids: how accurately can we predict melting points? Journal of Chemical Information and Modeling. 47: 1111-22. PMID 17381081 DOI: 10.1021/Ci600493X  1
2007 Farré-Castany MA, Schwaller B, Gregory P, Barski J, Mariethoz C, Eriksson JL, Tetko IV, Wolfer D, Celio MR, Schmutz I, Albrecht U, Villa AE. Differences in locomotor behavior revealed in mice deficient for the calcium-binding proteins parvalbumin, calbindin D-28k or both. Behavioural Brain Research. 178: 250-61. PMID 17275105 DOI: 10.1016/J.Bbr.2007.01.002  1
2007 Emmersen J, Rudd S, Mewes HW, Tetko IV. Separation of sequences from host-pathogen interface using triplet nucleotide frequencies Fungal Genetics and Biology. 44: 231-241. PMID 17218127 DOI: 10.1016/J.Fgb.2006.11.010  1
2006 Tetko IV, Bruneau P, Mewes HW, Rohrer DC, Poda GI. Can we estimate the accuracy of ADME-Tox predictions? Drug Discovery Today. 11: 700-707. PMID 16846797 DOI: 10.1016/J.Drudis.2006.06.013  1
2006 Tetko IV, Haberer G, Rudd S, Meyers B, Mewes HW, Mayer KFX. Spatiotemporal expression control correlates with intragenic scaffold matrix attachment regions (S/MARs) in Arabidopsis thaliana Plos Computational Biology. 2: 136-145. PMID 16604187 DOI: 10.1371/Journal.Pcbi.0020021  1
2006 Tetko IV, Solov'ev VP, Antonov AV, Yao X, Doucet JP, Fan B, Hoonakker F, Fourches D, Jost P, Lachiche N, Varnek A. Benchmarking of linear and nonlinear approaches for quantitative structure-property relationship studies of metal complexation with ionophores Journal of Chemical Information and Modeling. 46: 808-819. PMID 16563012 DOI: 10.1021/Ci0504216  1
2006 Balakin KV, Savchuk NP, Tetko IV. In silico approaches to prediction of aqueous and DMSO solubility of drug-like compounds: trends, problems and solutions. Current Medicinal Chemistry. 13: 223-41. PMID 16472214 DOI: 10.2174/092986706775197917  0.01
2006 Antonov AV, Tetko IV, Mewes HW. A systematic approach to infer biological relevance and biases of gene network structures Nucleic Acids Research. 34. PMID 16407322 DOI: 10.1093/Nar/Gnj002  1
2006 Ruepp A, Doudieu ON, van den Oever J, Brauner B, Dunger-Kaltenbach I, Fobo G, Frishman G, Montrone C, Skornia C, Wanka S, Rattei T, Pagel P, Riley L, Frishman D, Surmeli D, ... Tetko IV, et al. The Mouse Functional Genome Database (MfunGD): functional annotation of proteins in the light of their cellular context. Nucleic Acids Research.. 34: D568-571. PMID 16381934 DOI: 10.1093/Nar/Gkj074  1
2005 Tetko IV, Abagyan R, Oprea TI. Surrogate data--a secure way to share corporate data. Journal of Computer-Aided Molecular Design. 19: 749-64. PMID 16267691 DOI: 10.1007/S10822-005-9013-3  0.01
2005 Tetko IV. Computing chemistry on the web. Drug Discovery Today. 10: 1497-500. PMID 16257371 DOI: 10.1016/S1359-6446(05)03584-1  0.01
2005 Tetko IV, Gasteiger J, Todeschini R, Mauri A, Livingstone D, Ertl P, Palyulin VA, Radchenko EV, Zefirov NS, Makarenko AS, Tanchuk VY, Prokopenko VV. Virtual computational chemistry laboratory--design and description. Journal of Computer-Aided Molecular Design. 19: 453-63. PMID 16231203 DOI: 10.1007/S10822-005-8694-Y  1
2005 Antonov AV, Tetko IV, Kosykh D, Surmeli D, Mewes HW. Exploiting scale-free information from expression data for cancer classification. Computational Biology and Chemistry. 29: 288-93. PMID 16039906 DOI: 10.1016/J.Compbiolchem.2005.06.004  1
2005 Rudd S, Tetko IV. Eclair--a web service for unravelling species origin of sequences sampled from mixed host interfaces. Nucleic Acids Research. 33: W724-7. PMID 15980572 DOI: 10.1093/Nar/Gki434  1
2005 Tetko IV, Facius A, Ruepp A, Mewes HW. Super paramagnetic clustering of protein sequences Bmc Bioinformatics. 6. PMID 15804359 DOI: 10.1186/1471-2105-6-82  1
2005 Tetko IV, Brauner B, Dunger-Kaltenbach I, Frishman G, Montrone C, Fobo G, Ruepp A, Antonov AV, Surmeli D, Mewes HW. MIPS bacterial genomes functional annotation benchmark dataset Bioinformatics. 21: 2520-2521. PMID 15769832 DOI: 10.1093/Bioinformatics/Bti380  1
2005 Wang Y, Tetko IV, Hall MA, Frank E, Facius A, Mayer KFX, Mewes HW. Gene selection from microarray data for cancer classification - A machine learning approach Computational Biology and Chemistry. 29: 37-46. PMID 15680584 DOI: 10.1016/J.Compbiolchem.2004.11.001  1
2005 Friedel CC, Jahn KH, Sommer S, Rudd S, Mewes HW, Tetko IV. Support vector machines for separation of mixed plant-pathogen EST collections based on codon usage. Bioinformatics (Oxford, England). 21: 1383-8. PMID 15585526 DOI: 10.1093/Bioinformatics/Bti200  1
2005 Antonov AV, Tetko IV, Kosykh D, Surmeli D, Mewes HW. Exploiting scale-free information from expression data for cancer classification Proceedings of the German Conference On Bioinformatics, Gcb 2005. 93-102. DOI: 10.1016/j.compbiolchem.2005.06.004  1
2004 Tetko IV, Bruneau P. Application of ALOGPS to predict 1-octanol/water distribution coefficients, logP, and logD, of AstraZeneca in-house database. Journal of Pharmaceutical Sciences. 93: 3103-10. PMID 15514985 DOI: 10.1002/Jps.20217  1
2004 Tetko IV, Poda GI. Application of ALOGPS 2.1 to predict log D distribution coefficient for Pfizer proprietary compounds. Journal of Medicinal Chemistry. 47: 5601-4. PMID 15509156 DOI: 10.1021/Jm049509L  1
2004 Ruepp A, Zollner A, Maier D, Albermann K, Hani J, Mokrejs M, Tetko I, Güldener U, Mannhaupt G, Münsterkötter M, Mewes HW. The FunCat, a functional annotation scheme for systematic classification of proteins from whole genomes Nucleic Acids Research. 32: 5539-5545. PMID 15486203 DOI: 10.1093/Nar/Gkh894  1
2004 Antonov AV, Tetko IV, Prokopenko VV, Kosykh D, Mewes HW. A web portal for classification of expression data using maximal margin linear programming Bioinformatics. 20: 3284-3285. PMID 15217811 DOI: 10.1093/Bioinformatics/Bth376  1
2004 Schwaller B, Tetko IV, Tandon P, Silveira DC, Vreugdenhil M, Henzi T, Potier MC, Celio MR, Villa AE. Parvalbumin deficiency affects network properties resulting in increased susceptibility to epileptic seizures. Molecular and Cellular Neurosciences. 25: 650-63. PMID 15080894 DOI: 10.1016/J.Mcn.2003.12.006  1
2004 Antonov AV, Tetko IV, Mader MT, Budczies J, Mewes HW. Optimization models for cancer classification: Extracting gene interaction information from microarray expression data Bioinformatics. 20: 644-652. PMID 15033871 DOI: 10.1093/Bioinformatics/Btg462  1
2004 Storozhuk VM, Khorevin VI, Rozumna NM, Villa AE, Tetko IV. Dopamine modulation of glutamate metabotropic receptors in conditioned reaction of sensory motor cortex neurons of the cat. Neuroscience Letters. 356: 127-30. PMID 14746880 DOI: 10.1016/J.Neulet.2003.11.039  0.64
2003 Tetko IV. The WWW as a tool to obtain molecular parameters. Mini Reviews in Medicinal Chemistry. 3: 809-20. PMID 14529500 DOI: 10.2174/1389557033487638  0.01
2003 Aksenova TI, Chibirova OK, Dryga OA, Tetko IV, Benabid AL, Villa AE. An unsupervised automatic method for sorting neuronal spike waveforms in awake and freely moving animals. Methods (San Diego, Calif.). 30: 178-87. PMID 12725785 DOI: 10.1016/S1046-2023(03)00079-3  1
2002 Tetko IV, Tanchuk VY. Application of associative neural networks for prediction of lipophilicity in ALOGPS 2.1 program. Journal of Chemical Information and Computer Sciences. 42: 1136-45. PMID 12377001 DOI: 10.1021/Ci025515J  0.36
2002 Storozhuk VM, Khorevin VI, Rozumna NM, Villa AE, Tetko IV. Dopamine modulation of activity of cat sensorimotor cortex neurons during conditioned reflexes. Neuroscience Letters. 330: 171-4. PMID 12231439 DOI: 10.1016/S0304-3940(02)00775-9  0.56
2002 Tetko IV. Neural network studies. 4. Introduction to associative neural networks. Journal of Chemical Information and Computer Sciences. 42: 717-28. PMID 12086534 DOI: 10.1021/Ci010379O  0.01
2002 Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. Estimation of aqueous solubility of chemical compounds using E-state indices. Journal of Chemical Information and Computer Sciences. 41: 1488-93. PMID 11749573 DOI: 10.1021/Ci000392T  0.56
2001 Tetko IV, Tanchuk VY, Villa AE. Prediction of n-octanol/water partition coefficients from PHYSPROP database using artificial neural networks and E-state indices. Journal of Chemical Information and Computer Sciences. 41: 1407-21. PMID 11604042 DOI: 10.1021/Ci010368V  0.68
2001 Hajós M, Hoffmann WE, Tetko IV, Hyland B, Sharp T, Villa AE. Different tonic regulation of neuronal activity in the rat dorsal raphe and medial prefrontal cortex via 5-HT(1A) receptors. Neuroscience Letters. 304: 129-32. PMID 11343819 DOI: 10.1016/S0304-3940(01)01751-7  1
2001 Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. Internet software for the calculation of the lipophilicity and aqueous solubility of chemical compounds. Journal of Chemical Information and Computer Sciences. 41: 246-52. PMID 11277705 DOI: 10.1021/Ci000393L  0.44
2001 Tetko IV, Villa AE. A pattern grouping algorithm for analysis of spatiotemporal patterns in neuronal spike trains. 2. Application to simultaneous single unit recordings. Journal of Neuroscience Methods. 105: 15-24. PMID 11166362 DOI: 10.1016/S0165-0270(00)00337-X  0.72
2001 Tetko IV, Villa AE. A pattern grouping algorithm for analysis of spatiotemporal patterns in neuronal spike trains. 1. Detection of repeated patterns. Journal of Neuroscience Methods. 105: 1-14. PMID 11166361 DOI: 10.1016/S0165-0270(00)00336-8  0.52
2001 Villa AE, Tetko IV, Dutoit P, Vantini G. Non-linear cortico-cortical interactions modulated by cholinergic afferences from the rat basal forebrain. Bio Systems. 58: 219-28. PMID 11164650 DOI: 10.1016/S0303-2647(00)00126-X  0.64
2001 Tetko IV, Villa AEP. Pattern grouping algorithm and de-convolution filtering of non-stationary correlated Poisson processes Neurocomputing. 38: 1709-1714. DOI: 10.1016/S0925-2312(01)00536-7  1
2001 Villa AEP, Tetko IV, Iglesias J. Computer assisted neurophysiological analysis of cell assemblies activity Neurocomputing. 38: 1025-1030. DOI: 10.1016/S0925-2312(01)00379-4  1
2000 Tetko IV, Aksenova TI, Volkovich VV, Kasheva TN, Filipov DV, Welsh WJ, Livingstone DJ, Villa AEP. Polynomial neural network for linear and non-linear model selection in quantitative-structure activity relationship studies on the internet Sar and Qsar in Environmental Research. 11: 263-280. PMID 10969875 DOI: 10.1080/10629360008033235  1
2000 Huuskonen JJ, Livingstone DJ, Tetko IV. Neural network modeling for estimation of partition coefficient based on atom-type electrotopological state indices Journal of Chemical Information and Computer Sciences. 40: 947-55. PMID 10955523 DOI: 10.1021/Ci9904261  1
1999 Tetko IV, Aksenova TI, Patiokha AA, Villa AEP, Welsh WJ, Ziellnski WL, Livingstone DJ. Pharmaceutical fingerprinting in phase space. 2. Pattern recognition Analytical Chemistry. 71: 2431-2438. PMID 10405609 DOI: 10.1021/Ac981346J  1
1999 Aksenova TI, Tetko IV, Ivakhnenko AG, Villa AEP, Welsh WJ, Zlelinski WL. Pharmaceutical fingerprinting in phase space. 1. Construction of phase fingerprints Analytical Chemistry. 71: 2423-2430. PMID 10405608 DOI: 10.1021/Ac981345R  1
1999 Villa AE, Tetko IV, Dutoit P, De Ribaupierre Y, De Ribaupierre F. Corticofugal modulation of functional connectivity within the auditory thalamus of rat, guinea pig and cat revealed by cooling deactivation. Journal of Neuroscience Methods. 86: 161-78. PMID 10065984 DOI: 10.1016/S0165-0270(98)00164-2  1
1999 Huuskonen JJ, Villa AE, Tetko IV. Prediction of partition coefficient based on atom-type electrotopological state indices. Journal of Pharmaceutical Sciences. 88: 229-33. PMID 9950643 DOI: 10.1021/Js980266S  1
1999 Villa AE, Tetko IV, Hyland B, Najem A. Spatiotemporal activity patterns of rat cortical neurons predict responses in a conditioned task. Proceedings of the National Academy of Sciences of the United States of America. 96: 1106-11. PMID 9927701 DOI: 10.1073/Pnas.96.3.1106  1
1999 Jeandenans L, Gautero M, Grize F, Tetko IV, Villa AE. Computer assisted neurophysiology by a distributed Java program. Computers and Biomedical Research, An International Journal. 31: 465-75. PMID 9843630 DOI: 10.1006/Cbmr.1998.1494  0.84
1998 Villa AE, Hyland B, Tetko IV, Najem A. Dynamical cell assemblies in the rat auditory cortex in a reaction-time task. Bio Systems. 48: 269-77. PMID 9886657 DOI: 10.1016/S0303-2647(98)00074-4  1
1998 Tetko IV, Villa AEP, Aksenova TI, Zielinski WL, Brower J, Collantes ER, Welsh WJ. Application of a pruning algorithm to optimize artificial neural networks for pharmaceutical fingerprinting Journal of Chemical Information and Computer Sciences. 38: 660-668. PMID 9691475 DOI: 10.1021/Ci970439J  1
1997 Villa AE, Tetko IV. Efficient Partition of Learning Data Sets for Neural Network Training. Neural Networks : the Official Journal of the International Neural Network Society. 10: 1361-1374. PMID 12662480 DOI: 10.1016/S0893-6080(97)00005-1  1
1997 Tetko IV, Villa AE, Tetko IV. Neural Processing Letters. 6: 51-59. DOI: 10.1023/A:1009619010371  0.48
1997 Tetko IV, Villa AE, Tetko IV. Neural Processing Letters. 6: 43-50. DOI: 10.1023/A:1009610808553  0.36
1996 Tetko IV, Villa AE, Livingstone DJ. Neural network studies. 2. Variable selection. Journal of Chemical Information and Computer Sciences. 36: 794-803. PMID 8768768 DOI: 10.1021/Ci950204C  0.44
1992 Poda GI, Tetko IV, Mogilevich SE, Luik AI. Detection of elements of structural commonality of substances with similar effects on the cell signal systems Pharmaceutical Chemistry Journal. 26: 116-120. DOI: 10.1007/Bf00766446  1
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