Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices). - Mariya I. Skvortsova; Igor I. Baskin; Olga L. Slovokhotova; Vladimir A. Palyulin; Nikolai S. Zefirov (J. Chem. Inf. Comput. Sci., 1993)

Spectral Theory of Graphs in Chemistry. 1. Projection Operators and Canonical Numeration of Graph Vertices. - Ivan V. Stankevich; Elena G. Gal'pern; Anatolii L. Chistyakov; Igor I. Baskin; Mariya I. Skvortsova; Nikolai S. Zefirov; Oleg B. Tomilin (J. Chem. Inf. Comput. Sci., 1994)

SYMBEQ Program and Its Application in Computer-Assisted Reaction Design. - Nikolai S. Zefirov; Igor I. Baskin; Vladimir A. Palyulin (J. Chem. Inf. Comput. Sci., 1994)

On the Basis of Invariants of Labeled Molecular Graphs. - Igor I. Baskin; Mariya I. Skvortsova; Ivan V. Stankevich; Nikolai S. Zefirov (J. Chem. Inf. Comput. Sci., 1995)

A Neural Device for Searching Direct Correlations between Structures and Properties of Chemical Compounds. - Igor I. Baskin; Vladimir A. Palyulin; Nikolai S. Zefirov (J. Chem. Inf. Comput. Sci., 1997)

Molecular Similarity. 1. Analytical Description of the Set of Graph Similarity Measures. - Mariya I. Skvortsova; Igor I. Baskin; Ivan V. Stankevich; Vladimir A. Palyulin; Nikolai S. Zefirov (J. Chem. Inf. Comput. Sci., 1998)

Exhaustive QSPR Studies of a Large Diverse Set of Ionic Liquids: How Accurately Can We Predict Melting Points? - Alexandre Varnek; Natalia V. Kireeva; Igor V. Tetko; Igor I. Baskin; Vitaly P. Solov'ev (J. Chem. Inf. Model., 2007)

Neural Networks in Building QSAR Models. - Igor I. Baskin; Vladimir A. Palyulin; Nikolai S. Zefirov (Artificial Neural Networks, 2009)

Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients. - Alexandre Varnek; Cédric Gaudin; Gilles Marcou; Igor I. Baskin; Anil Kumar Pandey; Igor V. Tetko (J. Chem. Inf. Model., 2009)

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set. - 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; et al. (J. Chem. Inf. Model., 2010)

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. - 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; et al. (J. Comput. Aided Mol. Des., 2011)

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. - 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; et al. (J. Cheminformatics, 2011)

Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis? - Alexandre Varnek; Igor I. Baskin (J. Chem. Inf. Model., 2012)

The continuous molecular fields approach to building 3D-QSAR models. - Igor I. Baskin; Nelly I. Zhokhova (J. Comput. Aided Mol. Des., 2013)

Predicting Ligand Binding Modes from Neural Networks Trained on Protein-Ligand Interaction Fingerprints. - Vladimir I. Chupakhin; Gilles Marcou; Igor I. Baskin; Alexandre Varnek; Didier Rognan (J. Chem. Inf. Model., 2013)

Continuous indicator fields: a novel universal type of molecular fields. - Gleb V. Sitnikov; Nelly I. Zhokhova; Yury A. Ustynyuk; Alexandre Varnek; Igor I. Baskin (J. Comput. Aided Mol. Des., 2015)

Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge. - Héléna A. Gaspar; Igor I. Baskin; Gilles Marcou; Dragos Horvath; Alexandre Varnek (J. Chem. Inf. Model., 2015)

Stargate GTM: Bridging Descriptor and Activity Spaces. - Héléna A. Gaspar; Igor I. Baskin; Gilles Marcou; Dragos Horvath; Alexandre Varnek (J. Chem. Inf. Model., 2015)

Predictive cartography of metal binders using generative topographic mapping. - Igor I. Baskin; Vitaly P. Solov'ev; Alexander A. Bagatur'yants; Alexandre Varnek (J. Comput. Aided Mol. Des., 2017)

Assessment of tautomer distribution using the condensed reaction graph approach. - Timur Gimadiev; Timur I. Madzhidov; Ramil I. Nugmanov; Igor I. Baskin; Igor S. Antipin; Alexandre Varnek (J. Comput. Aided Mol. Des., 2018)

De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping. - Boris Sattarov; Igor I. Baskin; Dragos Horvath; Gilles Marcou; Esben Jannik Bjerrum; Alexandre Varnek (J. Chem. Inf. Model., 2019)

Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules. - Dmitry V. Zankov; Timur I. Madzhidov; Asima I. Rakhimbekova; Timur Gimadiev; Ramil I. Nugmanov; Marina A. Kazymova; Igor I. Baskin; Alexandre Varnek (J. Chem. Inf. Model., 2019)

QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach. - Dmitry V. Zankov; Mariia Matveieva; Aleksandra V. Nikonenko; Ramil I. Nugmanov; Igor I. Baskin; Alexandre Varnek; Pavel G. Polishchuk; Timur I. Madzhidov (J. Chem. Inf. Model., 2021)

Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder. - William Bort; Daniyar Mazitov; Dragos Horvath; Fanny Bonachéra; Arkadii I. Lin; Gilles Marcou; Igor I. Baskin; Timur I. Madzhidov; Alexandre Varnek (J. Chem. Inf. Model., 2022)