Generation of molecular graphs for QSAR studies: an approach based on acyclic fragment combinations. - Serge S. Tratch; O. A. Lomova; D. V. Sukhachev; Vladimir A. Palyulin; Nikolai S. Zefirov (J. Chem. Inf. Comput. Sci., 1992)

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)

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)

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)

RICON-The Computer Program for the Quantitative Investigations of Cyclic Organic Molecule Conformations. - Alexander Yu. Zotov; 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)

Molecular Field Topology Analysis Method in QSAR Studies of Organic Compounds. - Vladimir A. Palyulin; Eugene V. Radchenko; Nikolai S. Zefirov (J. Chem. Inf. Comput. Sci., 2000)

QSAR for Boiling Points of "Small" Sulfides. Are the "High-Quality Structure-Property-Activity Regressions" the Real High Quality QSAR Models? - Nikolai S. Zefirov; Vladimir A. Palyulin (J. Chem. Inf. Comput. Sci., 2001)

Fragmental Approach in QSPR. - Nikolai S. Zefirov; Vladimir A. Palyulin (J. Chem. Inf. Comput. Sci., 2002)

Theoretical Scales of Hydrogen Bond Acidity and Basicity for Application in QSAR/QSPR Studies and Drug Design. Partitioning of Aliphatic Compounds. - Alexander A. Oliferenko; Polina V. Oliferenko; Jonathan G. Huddleston; Robin D. Rogers; Vladimir A. Palyulin; Nikolai S. Zefirov; Alan R. Katritzky (J. Chem. Inf. Model., 2004)

Virtual Computational Chemistry Laboratory - Design and Description. - Igor V. Tetko; Johann Gasteiger; Roberto Todeschini; Andrea Mauri 002; David J. Livingstone; Peter Ertl; Vladimir A. Palyulin; Eugene V. Radchenko; Nikolai S. Zefirov; Alexander S. Makarenko; Vsevolod Yu. Tanchuk; Volodymyr V. Prokopenko (J. Comput. Aided Mol. Des., 2005)

Generation of Molecular Graphs for QSAR Studies: An Approach Based on Supergraphs. - Andrey Melnikov; Vladimir A. Palyulin; Nikolai S. Zefirov (J. Chem. Inf. Model., 2007)

Kirchhoff atomic charges fitted to multipole moments: Implementation for a virtual screening system. - Olexander Yakovenko; Alexander A. Oliferenko; Volodymyr G. Bdzhola; Vladimir A. Palyulin; Nikolai S. Zefirov (J. Comput. Chem., 2008)

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

New Developments in Hydrogen Bonding Acidity and Basicity of Small Organic Molecules for the Prediction of Physical and ADMET Properties. Part 2. The Universal Solvation Equation. - Polina V. Oliferenko; Alexander A. Oliferenko; Gennadiy Poda; Vladimir A. Palyulin; Nikolai S. Zefirov; Alan R. Katritzky (J. Chem. Inf. Model., 2009)

Ionotropic GABA receptors: modelling and design of selective ligands. - Vladimir A. Palyulin; Eugene V. Radchenko; Dmitry I. Osolodkin; Vladimir I. Chupakhin; Nikolai S. Zefirov (J. Cheminformatics, 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)

Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches. - Vladimir A. Palyulin; Dmitry I. Osolodkin; Nikolai S. Zefirov (J. Cheminformatics, 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)

Computational studies of flaviviruses: approaching to novel fusion inhibitors. - Dmitry I. Osolodkin; Liubov I. Kozlovskaya; Galina G. Karganova; Evgenia V. Dueva; Vladimir A. Palyulin; Nikolai S. Zefirov; Vladimir M. Pentkovski (J. Cheminformatics, 2012)

Building QSAR for HTS in vitro assays - a study for the prediction of Aryl hydrocarbon receptor activators. - Ahmed Abdelaziz; Alexander Safanyaev; Vladimir A. Palyulin; Igor V. Tetko (J. Cheminformatics, 2013)

A new software for fragment-based QSAR and its applications. - Sergey B. Sosnin; Vladimir A. Palyulin; Nikolai S. Zefirov (J. Cheminformatics, 2014)

Influence of Descriptor Implementation on Compound Ranking Based on Multiparameter Assessment. - Ekaterina A. Sosnina; Dmitry I. Osolodkin; Eugene V. Radchenko; Sergey B. Sosnin; Vladimir A. Palyulin (J. Chem. Inf. Model., 2018)

Enhanced taxonomy annotation of antiviral activity data from ChEMBL. - Anastasia A. Nikitina; Alexey A. Orlov; Liubov I. Kozlovskaya; Vladimir A. Palyulin; Dmitry I. Osolodkin (Database J. Biol. Databases Curation, 2019)

Time-Domain Analysis of Molecular Dynamics Trajectories Using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors. - Vladimir P. Berishvili; Valentin O. Perkin; Andrew E. Voronkov; Eugene V. Radchenko; Riyaz Syed; Venkata Ramana Reddy Chittireddy; Viness Pillay; Pradeep Kumar 003; Yahya E. Choonara; Ahmed Kamal; Vladimir A. Palyulin (J. Chem. Inf. Model., 2019)

Iterative Solvers for Empirical Partial Atomic Charges: Breaking the Curse of Cubic Numerical Complexity. - Arslan R. Shaimardanov; Dmitry A. Shulga; Vladimir A. Palyulin (J. Chem. Inf. Model., 2019)

On hidden anisotropy of formally charged fragments. - Arslan R. Shaimardanov; Dmitry A. Shulga; Vladimir A. Palyulin (J. Comput. Chem., 2023)

Do electrostatic interactions make a difference in physics-based AutoDock4 scoring function? - Arslan R. Shaimardanov; Dmitry A. Shulga; Vladimir A. Palyulin (J. Comput. Chem., 2024)