2008 |
11 | EE | 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.
Journal of Computational Chemistry 29(8): 1332-1343 (2008) |
2004 |
10 | EE | 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.
Journal of Chemical Information and Modeling 44(3): 1042-1055 (2004) |
2002 |
9 | EE | Nikolai S. Zefirov,
Vladimir A. Palyulin:
Fragmental Approach in QSPR.
Journal of Chemical Information and Computer Sciences 42(5): 1112-1122 (2002) |
2001 |
8 | EE | 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?
Journal of Chemical Information and Computer Sciences 41(4): 1022-1027 (2001) |
2000 |
7 | EE | Vladimir A. Palyulin,
Eugene V. Radchenko,
Nikolai S. Zefirov:
Molecular Field Topology Analysis Method in QSAR Studies of Organic Compounds.
Journal of Chemical Information and Computer Sciences 40(3): 659-667 (2000) |
1998 |
6 | EE | 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.
Journal of Chemical Information and Computer Sciences 38(5): 785-790 (1998) |
1997 |
5 | EE | Igor I. Baskin,
Vladimir A. Palyulin,
Nikolai S. Zefirov:
A Neural Device for Searching Direct Correlations between Structures and Properties of Chemical Compounds.
Journal of Chemical Information and Computer Sciences 37(4): 715-721 (1997) |
4 | EE | Alexander Yu. Zotov,
Vladimir A. Palyulin,
Nikolai S. Zefirov:
RICON-The Computer Program for the Quantitative Investigations of Cyclic Organic Molecule Conformations.
Journal of Chemical Information and Computer Sciences 37(4): 766-773 (1997) |
1994 |
3 | EE | Nikolai S. Zefirov,
Igor I. Baskin,
Vladimir A. Palyulin:
SYMBEQ Program and Its Application in Computer-Assisted Reaction Design.
Journal of Chemical Information and Computer Sciences 34(4): 994-999 (1994) |
1993 |
2 | EE | 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).
Journal of Chemical Information and Computer Sciences 33(4): 630-634 (1993) |
1992 |
1 | EE | 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.
Journal of Chemical Information and Computer Sciences 32(2): 130-139 (1992) |