Igor V. Tetko

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$Vsevolod Y. Tanchuk \ Всеволод Танчук$ Vsevolod Y. Tanchuk \ Всеволод Тан...IBOPC, Інститут біоорганічної хімії та нафтохімії НАН УкраїниVerified email at bpci.kiev.ua
David John LivingstoneScientific ConsultantVerified email at chemquestuk.com
Gennady PodaPhD, Scientific Advisor & Group Leader, Computational Chemistry and Chemoinformatics, OICRVerified email at oicr.on.ca
Yurii SushkoGoogleVerified email at google.com
Werner MewesProfessor of Bioinformatics (retired), Technische Univ. MünchenVerified email at mytum.de
Pavel KarpovResearcher, Moscow State University, Chemistry departmentVerified email at qsar.chem.msu.ru
Alexandre VarnekProfessor of Chemistry, University of StrasbourgVerified email at unistra.fr
Sergii NovotarskyiFacebookVerified email at fb.com
Dr. Guillaume GodinGenevaVerified email at firmenich.com
Tomas ÖbergProfessor Emeritus (Ret.)Verified email at lnu.se
$Vasyl Kovalishyn \ Ковалішин Василь Володимирович$ Vasyl Kovalishyn \ Ковалішин Василь...V.P. Kukhar Institute of Bioorganic Chemistry and Petroсhemistry, NAS of Ukraine, PhD, SeniorVerified email at bpci.kiev.ua
Alexander Makarenko /Oleksandr Mak...National Technical University of Ukraine "KPI"Verified email at kpi.ua
Igor I. BaskinDepartment of Materials Science and Engineering, Technion - Israel Institute of TechnologyVerified email at technion.ac.il
Paola GramaticaFull Professor of Environmental Chemistry, Senior Prof.,Insubria University, Varese, ItalyVerified email at uninsubria.it
Roberto TodeschiniUniversity of Milano-Bicocca - Honorary professor of chemometricsVerified email at unimib.it
Ester PapaAssociate Professor, University of InsubriaVerified email at uninsubria.it
Alexander TropshaProfessor at UNC-Chapel HillVerified email at unc.edu
Peijnenburg WillieRIVM - Center for Safety of Substances and ProductsVerified email at rivm.nl
Ola EngkvistAstraZeneca R&D Gothenburg Orcid:0000-0003-4970-6461Verified email at astrazeneca.com
Marco R. CelioEmeritus, Professor of Histology and Embryology, University of FribourgVerified email at unifr.ch

Igor V. Tetko

BIGCHEM GmbH & Helmholtz Munich

Verified email at helmholtz-munich.de - Homepage

Chemoinformatics Cheminformatics QSPR QSAR Computer Science


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Virtual computational chemistry laboratory–design and description IV Tetko, J Gasteiger, R Todeschini, A Mauri, D Livingstone, P Ertl, ... Journal of computer-aided molecular design 19, 453-463, 2005	1837	2005
The FunCat, a functional annotation scheme for systematic classification of proteins from whole genomes A Ruepp, A Zollner, D Maier, K Albermann, J Hani, M Mokrejs, I Tetko, ... Nucleic acids research 32 (18), 5539-5545, 2004	1359	2004
The Fusarium graminearum Genome Reveals a Link Between Localized Polymorphism and Pathogen Specialization CA Cuomo, U Güldener, JR Xu, F Trail, BG Turgeon, A Di Pietro, ... Science 317 (5843), 1400-1402, 2007	1065	2007
Neural network studies. 1. Comparison of overfitting and overtraining IV Tetko, DJ Livingstone, AI Luik Journal of chemical information and computer sciences 35 (5), 826-833, 1995	1023	1995
QSAR without borders EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ... Chemical Society Reviews 49 (11), 3525-3564, 2020	772	2020
Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds R Mannhold, GI Poda, C Ostermann, IV Tetko Journal of pharmaceutical sciences 98 (3), 861-893, 2009	746	2009
Application of associative neural networks for prediction of lipophilicity in ALOGPS 2.1 program IV Tetko, VY Tanchuk Journal of chemical information and computer sciences 42 (5), 1136-1145, 2002	719	2002
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information I Sushko, S Novotarskyi, R Körner, AK Pandey, M Rupp, W Teetz, ... Journal of computer-aided molecular design 25, 533-554, 2011	688	2011
Gene selection from microarray data for cancer classification—a machine learning approach Y Wang, IV Tetko, MA Hall, E Frank, A Facius, KFX Mayer, HW Mewes Computational biology and chemistry 29 (1), 37-46, 2005	545	2005
Prediction of n-octanol/water partition coefficients from PHYSPROP database using artificial neural networks and E-state indices IV Tetko, VY Tanchuk, AEP Villa Journal of chemical information and computer sciences 41 (5), 1407-1421, 2001	500	2001
Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable … IV Tetko, I Sushko, AK Pandey, H Zhu, A Tropsha, E Papa, T Oberg, ... Journal of chemical information and modeling 48 (9), 1733-1746, 2008	472	2008
Estimation of aqueous solubility of chemical compounds using E-state indices IV Tetko, VY Tanchuk, TN Kasheva, AEP Villa Journal of chemical information and computer sciences 41 (6), 1488-1493, 2001	467	2001
State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis IV Tetko, P Karpov, R Van Deursen, G Godin Nature communications 11 (1), 5575, 2020	358	2020
CERAPP: collaborative estrogen receptor activity prediction project K Mansouri, A Abdelaziz, A Rybacka, A Roncaglioni, A Tropsha, A Varnek, ... Environmental health perspectives 124 (7), 1023-1033, 2016	348	2016
Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis H Zhu, A Tropsha, D Fourches, A Varnek, E Papa, P Gramatica, T Oberg, ... Journal of chemical information and modeling 48 (4), 766-784, 2008	348	2008
Can we estimate the accuracy of ADME–Tox predictions? IV Tetko, P Bruneau, HW Mewes, DC Rohrer, GI Poda Drug discovery today 11 (15-16), 700-707, 2006	314	2006
Applicability domains for classification problems: benchmarking of distance to models for Ames mutagenicity set I Sushko, S Novotarskyi, R Körner, AK Pandey, A Cherkasov, J Li, ... Journal of chemical information and modeling 50 (12), 2094-2111, 2010	281	2010
A renaissance of neural networks in drug discovery II Baskin, D Winkler, IV Tetko Expert opinion on drug discovery 11 (8), 785-795, 2016	279	2016
ISIDA-Platform for virtual screening based on fragment and pharmacophoric descriptors A Varnek, D Fourches, D Horvath, O Klimchuk, C Gaudin, P Vayer, ... Current Computer-Aided Drug Design 4 (3), 191, 2008	265	2008
Data modelling with neural networks: Advantages and limitations DJ Livingstone, DT Manallack, IV Tetko Journal of computer-aided molecular design 11, 135-142, 1997	265	1997

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