Igor I. Baskin

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Alexandre VarnekProfessor of Chemistry, University of StrasbourgVerified email at unistra.fr
Gilles MARCOUUniversité de StrasbourgVerified email at unistra.fr
Madzhidov, Timur I.ElsevierVerified email at elsevier.com
zhokhova NellyMoscow State UniversityVerified email at org.chem.msu.ru
Alfimov MikhailPhotochemistry center of the Russian academy of sciences (PC RAS)Verified email at photonics.ru
Igor V. TetkoBIGCHEM GmbH & Helmholtz MunichVerified email at helmholtz-munich.de
Alexander TropshaProfessor at UNC-Chapel HillVerified email at unc.edu
Héléna A. GasparVerified email at kcl.ac.uk
Artem CherkasovUniversity of British ColumbiaVerified email at interchange.ubc.ca
Winkler, D*CSIRO or Monash or La Trobe or Defence or Nottingham or PharmacyVerified email at latrobe.edu.au
Pavel KarpovResearcher, Moscow State University, Chemistry departmentVerified email at qsar.chem.msu.ru
Natalia KireevaSenior Scientific Researcher, Frumkin Institute of Physical Chemistry and Electrochemistry RASVerified email at phyche.ac.ru
Pavel PolishchukInstitute of Molecular and Translational Medicine, Palacky UniversityVerified email at upol.cz
Eugene RadchenkoDepartment of Chemistry, Lomonosov Moscow State UniversityVerified email at qsar.chem.msu.ru
Jürgen BajorathProfessor of Life Science Informatics, University of BonnVerified email at bit.uni-bonn.de
Alan Aspuru-GuzikProfessor of Chemistry and Computer Science, University of Toronto (starting July 1, 2018)Verified email at utoronto.ca
Olexandr IsayevCarl and Amy Jones Professor of Chemistry, Carnegie Mellon UniversityVerified email at olexandrisayev.com
Vladimir PoroikovInstitute of Biomedical ChemistryVerified email at ibmc.msk.ru
Yair Ein-EliTechnionVerified email at technion.ac.il
Irina TikhonovaQueen's University Belfast, NIH, INSERM, MSU

Igor I. Baskin

Department of Materials Science and Engineering, Technion - Israel Institute of Technology

Verified email at technion.ac.il - Homepage

Chemoinformatics Computational chemistry QSAR/QSPR AI in chemistry electrochemistry


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QSAR modeling: where have you been? Where are you going to? A Cherkasov, EN Muratov, D Fourches, A Varnek, II Baskin, M Cronin, ... Journal of medicinal chemistry 57 (12), 4977-5010, 2014	2007	2014
QSAR without borders EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ... CHEMICAL SOCIETY REVIEWS 49 (11), 3716-3716, 2020	685	2020
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	635	2011
Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis? A Varnek, I Baskin Journal of chemical information and modeling 52 (6), 1413-1437, 2012	279	2012
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	268	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	267	2016
Chemoinformatics Approaches to Virtual Screening W Zheng, SR Johnson, I Baskin Royal Society of Chemistry, 2008	246*	2008
Exhaustive QSPR studies of a large diverse set of ionic liquids: how accurately can we predict melting points? A Varnek, N Kireeva, IV Tetko, II Baskin, VP Solov'ev Journal of chemical information and modeling 47 (3), 1111-1122, 2007	179	2007
Generative topographic mapping (GTM): universal tool for data visualization, structure‐activity modeling and dataset comparison N Kireeva, II Baskin, HA Gaspar, D Horvath, G Marcou, A Varnek Molecular informatics 31 (3‐4), 301-312, 2012	158	2012
De novo molecular design by combining deep autoencoder recurrent neural networks with generative topographic mapping B Sattarov, II Baskin, D Horvath, G Marcou, EJ Bjerrum, A Varnek Journal of chemical information and modeling 59 (3), 1182-1196, 2019	147	2019
Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices) MI Skvortsova, II Baskin, OL Slovokhotova, VA Palyulin, NS Zefirov Journal of Chemical Information and Computer Sciences 33 (4), 630-634, 1993	139	1993
Chemoinformatics as a theoretical chemistry discipline A Varnek, II Baskin Molecular Informatics 30 (1), 20-32, 2011	138	2011
Neural Networks in Building QSAR Models II Baskin, VA Palyulin, NS Zefirov David J. Livingstone Methods in Molecular Biology™ Artificial Neural …, 2008	129*	2008
A neural device for searching direct correlations between structures and properties of chemical compounds II Baskin, VA Palyulin, NS Zefirov Journal of chemical information and computer sciences 37 (4), 715-721, 1997	115	1997
Chemical data visualization and analysis with incremental generative topographic mapping: big data challenge HA Gaspar, II Baskin, G Marcou, D Horvath, A Varnek Journal of chemical information and modeling 55 (1), 84-94, 2015	108	2015
Inductive transfer of knowledge: application of multi-task learning and feature net approaches to model tissue-air partition coefficients A Varnek, C Gaudin, G Marcou, I Baskin, AK Pandey, IV Tetko Journal of chemical information and modeling 49 (1), 133-144, 2009	105	2009
On the basis of invariants of labeled molecular graphs II Baskin, MI Skvortsova, IV Stankevich, NS Zefirov Journal of chemical information and computer sciences 35 (3), 527-531, 1995	91	1995
Neural networks as a method for elucidating structure–property relationships for organic compounds NM Halberstam, II Baskin, VA Palyulin, NS Zefirov Russian chemical reviews 72 (7), 629-649, 2003	84*	2003
Prediction of physical properties of organic compounds using artificial neural networks within the substructure approach NV Artemenko, II Baskin, VA Palyulin, NS Zefirov Doklady Chemistry 381, 317-320, 2001	82*	2001
Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening I Baskin, A Varnek Chemoinformatics Approaches to Virtual Screening, 1-43, 2008	80	2008

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