Nikolai S. Zefirov

34 papers Journal 33
YearRankTypeTitle / Venue / Authors
2014 J jnl
A new software for fragment-based QSAR and its applications.
J. Cheminformatics
Sergey B. Sosnin, Vladimir A. Palyulin, Nikolai S. Zefirov
2012 J jnl
Computational studies of flaviviruses: approaching to novel fusion inhibitors.
J. Cheminformatics
Dmitry I. Osolodkin, Liubov I. Kozlovskaya, Galina G. Karganova, Evgenia V. Dueva, Vladimir A. Palyulin, Nikolai S. Zefirov, Vladimir M. Pentkovski
2011 J jnl
Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches.
J. Cheminformatics
Vladimir A. Palyulin, Dmitry I. Osolodkin, Nikolai S. Zefirov
2010 J jnl
Ionotropic GABA receptors: modelling and design of selective ligands.
J. Cheminformatics
Vladimir A. Palyulin, Eugene V. Radchenko, Dmitry I. Osolodkin, Vladimir I. Chupakhin, Nikolai S. Zefirov
2009 — ch.
Neural Networks in Building QSAR Models.
Artificial Neural Networks
Igor I. Baskin, Vladimir A. Palyulin, Nikolai S. Zefirov
2009 J jnl
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.
J. Chem. Inf. Model.
Polina V. Oliferenko, Alexander A. Oliferenko, Gennadiy Poda, Vladimir A. Palyulin, Nikolai S. Zefirov, Alan R. Katritzky
2008 J jnl
Kirchhoff atomic charges fitted to multipole moments: Implementation for a virtual screening system.
J. Comput. Chem.
Olexander Yakovenko, Alexander A. Oliferenko, Volodymyr G. Bdzhola, Vladimir A. Palyulin, Nikolai S. Zefirov
2007 J jnl
Generation of Molecular Graphs for QSAR Studies: An Approach Based on Supergraphs.
J. Chem. Inf. Model.
Andrey Melnikov, Vladimir A. Palyulin, Nikolai S. Zefirov
2005 J jnl
Virtual Computational Chemistry Laboratory - Design and Description.
J. Comput. Aided Mol. Des.
Igor V. Tetko, Johann Gasteiger, Roberto Todeschini, Andrea Mauri, David J. Livingstone, Peter Ertl, Vladimir A. Palyulin, Eugene V. Radchenko, Nikolai S. Zefirov, Alexander S. Makarenko, Vsevolod Yu. Tanchuk, Volodymyr V. Prokopenko
2004 J jnl
Theoretical Scales of Hydrogen Bond Acidity and Basicity for Application in QSAR/QSPR Studies and Drug Design. Partitioning of Aliphatic Compounds.
J. Chem. Inf. Model.
Alexander A. Oliferenko, Polina V. Oliferenko, Jonathan G. Huddleston, Robin D. Rogers, Vladimir A. Palyulin, Nikolai S. Zefirov, Alan R. Katritzky
2002 J jnl
Fragmental Approach in QSPR.
J. Chem. Inf. Comput. Sci.
Nikolai S. Zefirov, Vladimir A. Palyulin
2001 J jnl
QSAR for Boiling Points of "Small" Sulfides. Are the "High-Quality Structure-Property-Activity Regressions" the Real High Quality QSAR Models?
J. Chem. Inf. Comput. Sci.
Nikolai S. Zefirov, Vladimir A. Palyulin
2000 J jnl
Molecular Field Topology Analysis Method in QSAR Studies of Organic Compounds.
J. Chem. Inf. Comput. Sci.
Vladimir A. Palyulin, Eugene V. Radchenko, Nikolai S. Zefirov
1998 J jnl
A Hierarchical Classification Scheme for Chemical Reactions.
J. Chem. Inf. Comput. Sci.
Serge S. Tratch, Nikolai S. Zefirov
1998 J jnl
Irredundant Generation of Isomeric Molecular Structures with Some Known Fragments.
J. Chem. Inf. Comput. Sci.
Marina S. Molchanova, Nikolai S. Zefirov
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
1998 J jnl
Systematic Search for New Types of Chemical Interconversions: Mathematical Models and Some Applications.
J. Chem. Inf. Comput. Sci.
Serge S. Tratch, 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
1997 J jnl
RICON-The Computer Program for the Quantitative Investigations of Cyclic Organic Molecule Conformations.
J. Chem. Inf. Comput. Sci.
Alexander Yu. Zotov, Vladimir A. Palyulin, Nikolai S. Zefirov
1997 J jnl
Some Notes on Randic-Razinger's Approach to Characterization of Molecular Shapes.
J. Chem. Inf. Comput. Sci.
Nikolai S. Zefirov, Serge S. Tratch
1996 J jnl
Algebraic Chirality Criteria and Their Application to Chirality Classification in Rigid Molecular Systems.
J. Chem. Inf. Comput. Sci.
Serge S. Tratch, Nikolai S. Zefirov
1996 J jnl
Computer Generation of Molecular Structures by the SMOG Program.
J. Chem. Inf. Comput. Sci.
Marina S. Molchanova, Vladimir V. Shcherbukhin, Nikolai S. Zefirov
1996 J jnl
Topological Structure of the Configuration Space and the Separation of Spin and Spatial Variables for N-Electron Systems.
J. Chem. Inf. Comput. Sci.
Sergey A. Shpilkin, Evgenii A. Smolenskii, Nikolai S. Zefirov
1996 J jnl
on the Mathematical Model of Triangulanes.
Discret. Appl. Math.
Mikhail E. Muzychuk, Mikhail H. Klin, Nikolai S. Zefirov
1995 J jnl
Investigation of Carbocationic Rearrangements by the ICAR Program.
J. Chem. Inf. Comput. Sci.
Vladimir V. Shcherbukhin, 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
1995 J jnl
WinDat: An NMR Database Compilation Tool, User Interface, and Spectrum Libraries for Personal Computers.
J. Chem. Inf. Comput. Sci.
Sergei V. Trepalin, Alexander V. Yarkov, Ludmila M. Dolmatova, Nikolai S. Zefirov, Simon A. E. Finch
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
1993 J jnl
Rapid conversion of molecular graphs to three-dimensional representation using the MOLGEO program.
J. Chem. Inf. Comput. Sci.
Ekaterina Gordeeva, Alan R. Katritzky, Vladimir V. Shcherbukhin, Nikolai S. Zefirov
1992 J jnl
Fragmentations and the "feeling of goal" in computer-assisted synthesis.
J. Chem. Inf. Comput. Sci.
Dmitry E. Lushnikov, Nikolai S. Zefirov
1992 J jnl
Generation of molecular graphs for QSAR studies: an approach based on acyclic fragment combinations.
J. Chem. Inf. Comput. Sci.
Serge S. Tratch, O. A. Lomova, D. V. Sukhachev, Vladimir A. Palyulin, Nikolai S. Zefirov
1988 J jnl
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.
J. Chem. Inf. Comput. Sci.
Nikolai S. Zefirov, Ekaterina Gordeeva, Serge S. Tratch