History
Russian Academy of Science
Institute of Physiologically Active Compounds ( IPAC )
Department of Computer-Aided Molecular Design
1979 - The creation of the Laboratory of Physico-chemical Investigations of
Institute of Physiologicaly Active Compounds (IPAC).
1982 - First remarkable publications devoted to H-bond QSAR descriptors and
spectrum of interatomic distances in russian journals.
1986 - The creation of first computer program RASTR (Reacognition of Active
STRuctures) for QSAR.
1987 - The publication devoted to H-bond QSAR descriptors and spectrum of
interatomic distances in english (QSAR in Drug Design and Toxicology, eds. D.Hadzy and
B.Jerman-Blazic, Amsterdam, Elsevier, 1987, pp. 30-36).
1990 - The transformation of the Laboratory of Physico-chemical investigations in
the Laboratory of Computer-Aided Molecular Design.
The presentation of reports on VIII European Symposium on QSAR (Sorrento, 9-13 September).
1991 - The creation of program package DNESTR (Design of New Effective
STRuctures).
1992 - The creation of program package HYBOT (HYdrogen BOnd Thermodynamics).
The presentation of oral report and posters on IX European Simposium on QSAR (Strasburg,
11-17 September).
The publication of O.A.Raevsky.Ju.Grigor’ev, D.Kireev, N.S.Zefirov, “Complete
Thermodynamic Description of H-Bonding in the Framework of Multiplicative Approach”, Quant.Struct.-Act.Relat.,
1992, v.11, 49-64.
1993 - up to now - The participation in Editorial Board of journal “Quantitative
Structuire-Activity Relationships”.
1994 - up to now - The participation in the Board of International QSAR and
Modelling Society.
The presentation of oral report and posters on X European Simposium on QSAR (Barcelona,
4-9 September).
1995 - The creation of the program package MOLTRA (MOLecular TRansform
Analysis).
The participation in Gordon Conference on QSAR as the chair of poster session.
The publication O.A.Raevsky, A.M.Sapegin, N.S.Zefirov, “ The QSAR
Discriminant-Regression Model”.
1996 - The creation of program package SLIPPER (Solubility, LIPophilicity,
PERmeability).
The presentation of reports on XI European Simposium on QSAR (Lausanne, 1-6 September).
1997 - The creation of the program package MOLDIVS (MOLecular DIVersity
and Similarity).
The publications O.A.Raevsky, “Hydrogen Bond Strength Estimation by means of
HYBOT”, in “Computer - Assisted Lead Finding and Optimization”,
eds. H.Waterbeemd, B.Testa, G.Folkers, 1997, Basel: Verlag, pp. 367-378;
O.A.Raevsky, "Quantification.of Non-covalent Interactions on the Basis of the
Thermodynamic Hydrogen Bond Parameters", J.Phys.Org.Chem., v. 10, pp.405-413.
1998 - The transformation of the Laboratory of Computer-Aided Molecular Design in
the Department of Computer-Aided Molecular Design.
The creation of program HYBOT-PLUS .
The creation of the program CONFAN (CONFormational ANalysis).
The creation of program DISCO (DISsociation COnstants).
The participation in Scientific Advisory Board of XII European Simposium on QSAR
(Copengagen, 23-28 August).