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Igor I. Baskin
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2020 – today
- 2022
- [j23]William Bort, Daniyar Mazitov
, Dragos Horvath
, Fanny Bonachéra, Arkadii I. Lin, Gilles Marcou
, Igor I. Baskin
, Timur I. Madzhidov
, Alexandre Varnek
:
Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder. J. Chem. Inf. Model. 62(22): 5471-5484 (2022) - 2021
- [j22]Dmitry V. Zankov
, Mariia Matveieva, Aleksandra V. Nikonenko, Ramil I. Nugmanov
, Igor I. Baskin
, Alexandre Varnek
, Pavel G. Polishchuk
, Timur I. Madzhidov
:
QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach. J. Chem. Inf. Model. 61(10): 4913-4923 (2021)
2010 – 2019
- 2019
- [j21]Boris Sattarov
, Igor I. Baskin
, Dragos Horvath
, Gilles Marcou
, Esben Jannik Bjerrum
, Alexandre Varnek
:
De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping. J. Chem. Inf. Model. 59(3): 1182-1196 (2019) - [j20]Dmitry V. Zankov
, Timur I. Madzhidov, Asima I. Rakhimbekova, Timur Gimadiev, Ramil I. Nugmanov
, Marina A. Kazymova, Igor I. Baskin
, Alexandre Varnek:
Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules. J. Chem. Inf. Model. 59(11): 4569-4576 (2019) - 2018
- [j19]Timur Gimadiev, Timur I. Madzhidov
, Ramil I. Nugmanov
, Igor I. Baskin
, Igor S. Antipin
, Alexandre Varnek
:
Assessment of tautomer distribution using the condensed reaction graph approach. J. Comput. Aided Mol. Des. 32(3): 401-414 (2018) - 2017
- [j18]Igor I. Baskin
, Vitaly P. Solov'ev
, Alexander A. Bagatur'yants, Alexandre Varnek
:
Predictive cartography of metal binders using generative topographic mapping. J. Comput. Aided Mol. Des. 31(8): 701-714 (2017) - 2015
- [j17]Gleb V. Sitnikov, Nelly I. Zhokhova, Yury A. Ustynyuk, Alexandre Varnek, Igor I. Baskin
:
Continuous indicator fields: a novel universal type of molecular fields. J. Comput. Aided Mol. Des. 29(3): 233-247 (2015) - [j16]Héléna A. Gaspar
, Igor I. Baskin
, Gilles Marcou
, Dragos Horvath, Alexandre Varnek:
Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge. J. Chem. Inf. Model. 55(1): 84-94 (2015) - [j15]Héléna A. Gaspar
, Igor I. Baskin
, Gilles Marcou
, Dragos Horvath, Alexandre Varnek:
Stargate GTM: Bridging Descriptor and Activity Spaces. J. Chem. Inf. Model. 55(11): 2403-2410 (2015) - 2013
- [j14]Igor I. Baskin
, Nelly I. Zhokhova:
The continuous molecular fields approach to building 3D-QSAR models. J. Comput. Aided Mol. Des. 27(5): 427-442 (2013) - [j13]Vladimir I. Chupakhin
, Gilles Marcou
, Igor I. Baskin
, Alexandre Varnek, Didier Rognan:
Predicting Ligand Binding Modes from Neural Networks Trained on Protein-Ligand Interaction Fingerprints. J. Chem. Inf. Model. 53(4): 763-772 (2013) - 2012
- [j12]Alexandre Varnek, Igor I. Baskin
:
Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis? J. Chem. Inf. Model. 52(6): 1413-1437 (2012) - 2011
- [j11]Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Matthias Rupp
, Wolfram Teetz, Stefan Brandmaier, Ahmed Abdelaziz, Volodymyr V. Prokopenko, Vsevolod Yu. Tanchuk, Roberto Todeschini
, Alexandre Varnek, Gilles Marcou
, Peter Ertl
, Vladimir Potemkin
, Maria A. Grishina
, Johann Gasteiger, Christof H. Schwab, Igor I. Baskin
, Vladimir A. Palyulin
, Eugene V. Radchenko
, William J. Welsh, Vladyslav V. Kholodovych, Dmitriy Chekmarev, Artem Cherkasov, João Aires-de-Sousa
, Qing-You Zhang, Andreas Bender, Florian Nigsch
, Luc Patiny
, Antony J. Williams
, Valery Tkachenko, Igor V. Tetko
:
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Comput. Aided Mol. Des. 25(6): 533-554 (2011) - [j10]Iurii Sushko, Anil Kumar Pandey, Sergii Novotarskyi, Robert Körner, Matthias Rupp, Wolfram Teetz, Stefan Brandmaier, Ahmed Abdelaziz, Volodymyr V. Prokopenko, Vsevolod Yu. Tanchuk, Roberto Todeschini
, Alexandre Varnek, Gilles Marcou
, Peter Ertl, Vladimir Potemkin, Maria A. Grishina
, Johann Gasteiger, Igor I. Baskin
, Vladimir A. Palyulin, Eugene V. Radchenko, William J. Welsh, Vladyslav V. Kholodovych, Dmitriy Chekmarev, Artem Cherkasov, João Aires-de-Sousa
, Qing-You Zhang, Andreas Bender, Florian Nigsch
, Luc Patiny
, Antony J. Williams
, Valery Tkachenko, Igor V. Tetko
:
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Cheminformatics 3(S-1): 20 (2011) - 2010
- [j9]Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Artem Cherkasov, Jiazhong Li, Paola Gramatica
, Katja Hansen, Timon Schroeter, Klaus-Robert Müller
, Lili Xi, Huanxiang Liu
, Xiaojun Yao, Tomas Öberg
, Farhad Hormozdiari, Phuong Dao, Süleyman Cenk Sahinalp, Roberto Todeschini
, Pavel G. Polishchuk
, Anatoly G. Artemenko
, Victor Kuzmin, Todd Martin
, Douglas M. Young, Denis Fourches
, Eugene N. Muratov, Alexander Tropsha, Igor I. Baskin
, Dragos Horvath, Gilles Marcou
, Christophe Muller
, Alexandre Varnek, Volodymyr V. Prokopenko, Igor V. Tetko
:
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set. J. Chem. Inf. Model. 50(12): 2094-2111 (2010)
2000 – 2009
- 2009
- [j8]Alexandre Varnek, Cédric Gaudin, Gilles Marcou
, Igor I. Baskin
, Anil Kumar Pandey, Igor V. Tetko
:
Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients. J. Chem. Inf. Model. 49(1): 133-144 (2009) - [p1]Igor I. Baskin
, Vladimir A. Palyulin, Nikolai S. Zefirov:
Neural Networks in Building QSAR Models. Artificial Neural Networks 2009: 133-154 - 2007
- [j7]Alexandre Varnek, Natalia V. Kireeva
, Igor V. Tetko
, Igor I. Baskin
, Vitaly P. Solov'ev
:
Exhaustive QSPR Studies of a Large Diverse Set of Ionic Liquids: How Accurately Can We Predict Melting Points? J. Chem. Inf. Model. 47(3): 1111-1122 (2007)
1990 – 1999
- 1998
- [j6]Mariya I. Skvortsova
, Igor I. Baskin
, Ivan V. Stankevich, Vladimir A. Palyulin
, Nikolai S. Zefirov:
Molecular Similarity. 1. Analytical Description of the Set of Graph Similarity Measures. J. Chem. Inf. Comput. Sci. 38(5): 785-790 (1998) - 1997
- [j5]Igor I. Baskin
, Vladimir A. Palyulin
, Nikolai S. Zefirov:
A Neural Device for Searching Direct Correlations between Structures and Properties of Chemical Compounds. J. Chem. Inf. Comput. Sci. 37(4): 715-721 (1997) - 1995
- [j4]Igor I. Baskin
, Mariya I. Skvortsova
, Ivan V. Stankevich, Nikolai S. Zefirov:
On the Basis of Invariants of Labeled Molecular Graphs. J. Chem. Inf. Comput. Sci. 35(3): 527-531 (1995) - 1994
- [j3]Nikolai S. Zefirov, Igor I. Baskin
, Vladimir A. Palyulin
:
SYMBEQ Program and Its Application in Computer-Assisted Reaction Design. J. Chem. Inf. Comput. Sci. 34(4): 994-999 (1994) - [j2]Ivan V. Stankevich, Elena G. Gal'pern, Anatolii L. Chistyakov, Igor I. Baskin
, Mariya I. Skvortsova
, Nikolai S. Zefirov, Oleg B. Tomilin:
Spectral Theory of Graphs in Chemistry. 1. Projection Operators and Canonical Numeration of Graph Vertices. J. Chem. Inf. Comput. Sci. 34(5): 1105-1108 (1994) - 1993
- [j1]Mariya I. Skvortsova
, Igor I. Baskin
, Olga L. Slovokhotova, Vladimir A. Palyulin
, Nikolai S. Zefirov:
Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices). J. Chem. Inf. Comput. Sci. 33(4): 630-634 (1993)
Coauthor Index
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