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ORCIDNikolai S. Zefirov
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2010 – 2019
- 2014
[j33]Sergey B. Sosnin, Vladimir A. Palyulin, Nikolai S. Zefirov:
A new software for fragment-based QSAR and its applications. J. Cheminformatics 6(S-1): 11 (2014)- 2012
- [j32]Dmitry I. Osolodkin, Liubov I. Kozlovskaya, Galina G. Karganova, Evgenia V. Dueva, Vladimir A. Palyulin, Nikolai S. Zefirov, Vladimir M. Pentkovski:
Computational studies of flaviviruses: approaching to novel fusion inhibitors. J. Cheminformatics 4(S-1): 29 (2012) - 2011
- [j31]Vladimir A. Palyulin, Dmitry I. Osolodkin
, Nikolai S. Zefirov:
Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches. J. Cheminformatics 3(S-1): 17 (2011) - 2010
- [j30]Vladimir A. Palyulin, Eugene V. Radchenko, Dmitry I. Osolodkin, Vladimir I. Chupakhin, Nikolai S. Zefirov:
Ionotropic GABA receptors: modelling and design of selective ligands. J. Cheminformatics 2(S-1): 49 (2010)
2000 – 2009
- 2009
- [j29]Polina V. Oliferenko, Alexander A. Oliferenko, Gennadiy Poda, Vladimir A. Palyulin, Nikolai S. Zefirov, Alan R. Katritzky:
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. 49(3): 634-646 (2009) - [p1]Igor I. Baskin, Vladimir A. Palyulin, Nikolai S. Zefirov:
Neural Networks in Building QSAR Models. Artificial Neural Networks 2009: 133-154 - 2008
- [j28]Olexander Yakovenko, Alexander A. Oliferenko, Volodymyr G. Bdzhola, Vladimir A. Palyulin, Nikolai S. Zefirov:
Kirchhoff atomic charges fitted to multipole moments: Implementation for a virtual screening system. J. Comput. Chem. 29(8): 1332-1343 (2008) - 2007
- [j27]Andrey Melnikov, Vladimir A. Palyulin, Nikolai S. Zefirov:
Generation of Molecular Graphs for QSAR Studies: An Approach Based on Supergraphs. J. Chem. Inf. Model. 47(6): 2077-2088 (2007) - 2005
- [j26]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:
Virtual Computational Chemistry Laboratory - Design and Description. J. Comput. Aided Mol. Des. 19(6): 453-463 (2005) - 2004
- [j25]Alexander A. Oliferenko, Polina V. Oliferenko, Jonathan G. Huddleston, Robin D. Rogers, Vladimir A. Palyulin, Nikolai S. Zefirov, Alan R. Katritzky:
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. 44(3): 1042-1055 (2004) - 2002
- [j24]Nikolai S. Zefirov, Vladimir A. Palyulin:
Fragmental Approach in QSPR. J. Chem. Inf. Comput. Sci. 42(5): 1112-1122 (2002) - 2001
- [j23]Nikolai S. Zefirov, Vladimir A. Palyulin:
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. 41(4): 1022-1027 (2001) - 2000
- [j22]Vladimir A. Palyulin, Eugene V. Radchenko, Nikolai S. Zefirov:
Molecular Field Topology Analysis Method in QSAR Studies of Organic Compounds. J. Chem. Inf. Comput. Sci. 40(3): 659-667 (2000)
1990 – 1999
- 1998
- [j21]Marina S. Molchanova, Nikolai S. Zefirov:
Irredundant Generation of Isomeric Molecular Structures with Some Known Fragments. J. Chem. Inf. Comput. Sci. 38(1): 8-22 (1998) - [j20]Serge S. Tratch, Nikolai S. Zefirov:
Systematic Search for New Types of Chemical Interconversions: Mathematical Models and Some Applications. J. Chem. Inf. Comput. Sci. 38(3): 331-348 (1998) - [j19]Serge S. Tratch, Nikolai S. Zefirov:
A Hierarchical Classification Scheme for Chemical Reactions. J. Chem. Inf. Comput. Sci. 38(3): 349-366 (1998) - [j18]Mariya I. Skvortsova, Igor I. Baskin, Ivan V. Stankevich, Vladimir A. Palyulin, Nikolai S. Zefirov:
Molecular Similarity. 1. Analytical Description of the Set of Graph Similarity Measures. J. Chem. Inf. Comput. Sci. 38(5): 785-790 (1998) - 1997
- [j17]Igor I. Baskin, Vladimir A. Palyulin, Nikolai S. Zefirov:
A Neural Device for Searching Direct Correlations between Structures and Properties of Chemical Compounds. J. Chem. Inf. Comput. Sci. 37(4): 715-721 (1997) - [j16]Alexander Yu. Zotov, Vladimir A. Palyulin, Nikolai S. Zefirov:
RICON-The Computer Program for the Quantitative Investigations of Cyclic Organic Molecule Conformations. J. Chem. Inf. Comput. Sci. 37(4): 766-773 (1997) - [j15]Nikolai S. Zefirov, Serge S. Tratch:
Some Notes on Randic-Razinger's Approach to Characterization of Molecular Shapes. J. Chem. Inf. Comput. Sci. 37(5): 900-912 (1997) - 1996
- [j14]Mikhail E. Muzychuk, Mikhail H. Klin, Nikolai S. Zefirov:
on the Mathematical Model of Triangulanes. Discret. Appl. Math. 67(1-3): 175-187 (1996) - [j13]Sergey A. Shpilkin, Evgenii A. Smolenskii, Nikolai S. Zefirov:
Topological Structure of the Configuration Space and the Separation of Spin and Spatial Variables for N-Electron Systems. J. Chem. Inf. Comput. Sci. 36(3): 409-412 (1996) - [j12]Serge S. Tratch, Nikolai S. Zefirov:
Algebraic Chirality Criteria and Their Application to Chirality Classification in Rigid Molecular Systems. J. Chem. Inf. Comput. Sci. 36(3): 448-464 (1996) - [j11]Marina S. Molchanova, Vladimir V. Shcherbukhin, Nikolai S. Zefirov:
Computer Generation of Molecular Structures by the SMOG Program. J. Chem. Inf. Comput. Sci. 36(4): 888-899 (1996) - 1995
- [j10]Vladimir V. Shcherbukhin, Nikolai S. Zefirov:
Investigation of Carbocationic Rearrangements by the ICAR Program. J. Chem. Inf. Comput. Sci. 35(1): 159-164 (1995) - [j9]Sergei V. Trepalin, Alexander V. Yarkov, Ludmila M. Dolmatova, Nikolai S. Zefirov, Simon A. E. Finch:
WinDat: An NMR Database Compilation Tool, User Interface, and Spectrum Libraries for Personal Computers. J. Chem. Inf. Comput. Sci. 35(3): 405-411 (1995) - [j8]Igor I. Baskin, Mariya I. Skvortsova, Ivan V. Stankevich, Nikolai S. Zefirov:
On the Basis of Invariants of Labeled Molecular Graphs. J. Chem. Inf. Comput. Sci. 35(3): 527-531 (1995) - 1994
- [j7]Nikolai S. Zefirov, Igor I. Baskin, Vladimir A. Palyulin:
SYMBEQ Program and Its Application in Computer-Assisted Reaction Design. J. Chem. Inf. Comput. Sci. 34(4): 994-999 (1994) - [j6]Ivan V. Stankevich, Elena G. Gal'pern, Anatolii L. Chistyakov, Igor I. Baskin, Mariya I. Skvortsova, Nikolai S. Zefirov, Oleg B. Tomilin:
Spectral Theory of Graphs in Chemistry. 1. Projection Operators and Canonical Numeration of Graph Vertices. J. Chem. Inf. Comput. Sci. 34(5): 1105-1108 (1994) - 1993
- [j5]Ekaterina Gordeeva, Alan R. Katritzky, Vladimir V. Shcherbukhin, Nikolai S. Zefirov:
Rapid conversion of molecular graphs to three-dimensional representation using the MOLGEO program. J. Chem. Inf. Comput. Sci. 33(1): 102-111 (1993) - [j4]Mariya I. Skvortsova, Igor I. Baskin, Olga L. Slovokhotova, Vladimir A. Palyulin, Nikolai S. Zefirov:
Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices). J. Chem. Inf. Comput. Sci. 33(4): 630-634 (1993) - 1992
- [j3]Serge S. Tratch, O. A. Lomova, D. V. Sukhachev, Vladimir A. Palyulin, Nikolai S. Zefirov:
Generation of molecular graphs for QSAR studies: an approach based on acyclic fragment combinations. J. Chem. Inf. Comput. Sci. 32(2): 130-139 (1992) - [j2]Dmitry E. Lushnikov, Nikolai S. Zefirov:
Fragmentations and the "feeling of goal" in computer-assisted synthesis. J. Chem. Inf. Comput. Sci. 32(4): 317-322 (1992)
1980 – 1989
- 1988
- [j1]Nikolai S. Zefirov, Ekaterina Gordeeva, Serge S. Tratch:
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. 28(4): 188-193 (1988)
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