Igor I. Baskin

24 papers Journal 23
YearRankTypeTitle / Venue / Authors
2022 J jnl
Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder.
J. Chem. Inf. Model.
William Bort, Daniyar Mazitov, Dragos Horvath, Fanny Bonachéra, Arkadii I. Lin, Gilles Marcou, Igor I. Baskin, Timur I. Madzhidov, Alexandre Varnek
2021 J jnl
QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach.
J. Chem. Inf. Model.
Dmitry V. Zankov, Mariia Matveieva, Aleksandra V. Nikonenko, Ramil I. Nugmanov, Igor I. Baskin, Alexandre Varnek, Pavel G. Polishchuk, Timur I. Madzhidov
2019 J jnl
Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules.
J. Chem. Inf. Model.
Dmitry V. Zankov, Timur I. Madzhidov, Asima I. Rakhimbekova, Timur Gimadiev, Ramil I. Nugmanov, Marina A. Kazymova, Igor I. Baskin, Alexandre Varnek
2019 J jnl
De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping.
J. Chem. Inf. Model.
Boris Sattarov, Igor I. Baskin, Dragos Horvath, Gilles Marcou, Esben Jannik Bjerrum, Alexandre Varnek
2018 J jnl
Assessment of tautomer distribution using the condensed reaction graph approach.
J. Comput. Aided Mol. Des.
Timur Gimadiev, Timur I. Madzhidov, Ramil I. Nugmanov, Igor I. Baskin, Igor S. Antipin, Alexandre Varnek
2017 J jnl
Predictive cartography of metal binders using generative topographic mapping.
J. Comput. Aided Mol. Des.
Igor I. Baskin, Vitaly P. Solov'ev, Alexander A. Bagatur'yants, Alexandre Varnek
2015 J jnl
Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge.
J. Chem. Inf. Model.
Héléna A. Gaspar, Igor I. Baskin, Gilles Marcou, Dragos Horvath, Alexandre Varnek
2015 J jnl
Continuous indicator fields: a novel universal type of molecular fields.
J. Comput. Aided Mol. Des.
Gleb V. Sitnikov, Nelly I. Zhokhova, Yury A. Ustynyuk, Alexandre Varnek, Igor I. Baskin
2015 J jnl
Stargate GTM: Bridging Descriptor and Activity Spaces.
J. Chem. Inf. Model.
Héléna A. Gaspar, Igor I. Baskin, Gilles Marcou, Dragos Horvath, Alexandre Varnek
2013 J jnl
Predicting Ligand Binding Modes from Neural Networks Trained on Protein-Ligand Interaction Fingerprints.
J. Chem. Inf. Model.
Vladimir I. Chupakhin, Gilles Marcou, Igor I. Baskin, Alexandre Varnek, Didier Rognan
2013 J jnl
The continuous molecular fields approach to building 3D-QSAR models.
J. Comput. Aided Mol. Des.
Igor I. Baskin, Nelly I. Zhokhova
2012 J jnl
Machine Learning Methods for Property Prediction in Chemoinformatics:
J. Chem. Inf. Model.
Alexandre Varnek, Igor I. Baskin
2011 J jnl
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J. Comput. Aided Mol. Des.
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
2011 J jnl
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J. Cheminformatics
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
2010 J jnl
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set.
J. Chem. Inf. Model.
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 M. 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
2009 J jnl
Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients.
J. Chem. Inf. Model.
Alexandre Varnek, Cédric Gaudin, Gilles Marcou, Igor I. Baskin, Anil Kumar Pandey, Igor V. Tetko
2009 — ch.
Neural Networks in Building QSAR Models.
Artificial Neural Networks
Igor I. Baskin, Vladimir A. Palyulin, Nikolai S. Zefirov
2007 J jnl
Exhaustive QSPR Studies of a Large Diverse Set of Ionic Liquids: How Accurately Can We Predict Melting Points?
J. Chem. Inf. Model.
Alexandre Varnek, Natalia V. Kireeva, Igor V. Tetko, Igor I. Baskin, Vitaly P. Solov'ev
1998 J jnl
Molecular Similarity. 1. Analytical Description of the Set of Graph Similarity Measures.
J. Chem. Inf. Comput. Sci.
Mariya I. Skvortsova, Igor I. Baskin, Ivan V. Stankevich, Vladimir A. Palyulin, Nikolai S. Zefirov
1997 J jnl
A Neural Device for Searching Direct Correlations between Structures and Properties of Chemical Compounds.
J. Chem. Inf. Comput. Sci.
Igor I. Baskin, Vladimir A. Palyulin, Nikolai S. Zefirov
1995 J jnl
On the Basis of Invariants of Labeled Molecular Graphs.
J. Chem. Inf. Comput. Sci.
Igor I. Baskin, Mariya I. Skvortsova, Ivan V. Stankevich, Nikolai S. Zefirov
1994 J jnl
SYMBEQ Program and Its Application in Computer-Assisted Reaction Design.
J. Chem. Inf. Comput. Sci.
Nikolai S. Zefirov, Igor I. Baskin, Vladimir A. Palyulin
1994 J jnl
Spectral Theory of Graphs in Chemistry. 1. Projection Operators and Canonical Numeration of Graph Vertices.
J. Chem. Inf. Comput. Sci.
Ivan V. Stankevich, Elena G. Gal'pern, Anatolii L. Chistyakov, Igor I. Baskin, Mariya I. Skvortsova, Nikolai S. Zefirov, Oleg B. Tomilin
1993 J jnl
Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices).
J. Chem. Inf. Comput. Sci.
Mariya I. Skvortsova, Igor I. Baskin, Olga L. Slovokhotova, Vladimir A. Palyulin, Nikolai S. Zefirov