Problems of molecular design and the computer. 11. The FLAMINGOES program system for the nonempirical solution of structural problems of organic chemistry. The BASIC program oriented for the microcomputer. - Nikolai S. Zefirov; Ekaterina Gordeeva; Serge S. Tratch (J. Chem. Inf. Comput. Sci., 1988)

Fragmentations and the "feeling of goal" in computer-assisted synthesis. - Dmitry E. Lushnikov; Nikolai S. Zefirov (J. Chem. Inf. Comput. Sci., 1992)

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)

Rapid conversion of molecular graphs to three-dimensional representation using the MOLGEO program. - Ekaterina Gordeeva; Alan R. Katritzky; Vladimir V. Shcherbukhin; Nikolai S. Zefirov (J. Chem. Inf. Comput. Sci., 1993)

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)

Investigation of Carbocationic Rearrangements by the ICAR Program. - Vladimir V. Shcherbukhin; Nikolai S. Zefirov (J. Chem. Inf. Comput. Sci., 1995)

WinDat: An NMR Database Compilation Tool, User Interface, and Spectrum Libraries for Personal Computers. - Sergei V. Trepalin; Alexander V. Yarkov; Ludmila M. Dolmatova; Nikolai S. Zefirov; Simon A. E. Finch (J. Chem. Inf. Comput. Sci., 1995)

on the Mathematical Model of Triangulanes. - Mikhail E. Muzychuk; Mikhail H. Klin; Nikolai S. Zefirov (Discret. Appl. Math., 1996)

Computer Generation of Molecular Structures by the SMOG Program. - Marina S. Molchanova; Vladimir V. Shcherbukhin; Nikolai S. Zefirov (J. Chem. Inf. Comput. Sci., 1996)

Topological Structure of the Configuration Space and the Separation of Spin and Spatial Variables for N-Electron Systems. - Sergey A. Shpilkin; Evgenii A. Smolenskii; Nikolai S. Zefirov (J. Chem. Inf. Comput. Sci., 1996)

Algebraic Chirality Criteria and Their Application to Chirality Classification in Rigid Molecular Systems. - Serge S. Tratch; Nikolai S. Zefirov (J. Chem. Inf. Comput. Sci., 1996)

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)

Some Notes on Randic-Razinger's Approach to Characterization of Molecular Shapes. - Nikolai S. Zefirov; Serge S. Tratch (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)

Irredundant Generation of Isomeric Molecular Structures with Some Known Fragments. - Marina S. Molchanova; Nikolai S. Zefirov (J. Chem. Inf. Comput. Sci., 1998)

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)

Systematic Search for New Types of Chemical Interconversions: Mathematical Models and Some Applications. - Serge S. Tratch; Nikolai S. Zefirov (J. Chem. Inf. Comput. Sci., 1998)

A Hierarchical Classification Scheme for Chemical Reactions. - Serge S. Tratch; 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)

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)

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)

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