Information
Russian Academy of Science
Institute of Physiologically Active
Compounds ( IPAC )
Department of Computer-Aided Molecular Design
The Department of Computer-Aided Molecular Design
(CAMD) are carring out investigations in the field of QSAR (including
mehodology of QSAR, quantitative descriptions of molecular structure and
hydrogen bond, prediction of chemicals properties on the basis of physico-chemical
descriptors), hydrogen bond and supramolecular complexes. The most remarkable
publications are connected with the creation of H-bond donor and acceptor
scales (Quant.Struct.-Act.Relat., 1992, v.11, 49-64), the DIscriminant-REgression
Model ( DIREM ) ( Ouant.Struct.-Act.Relat.,
1994, v.13, pp.412-418), the spectra of interatomic interactions
( J.Phys.Org.Chem., 1997, v.10, pp. 402-411).
The Department of CAMD consists
of the Laboratory of QSAR, the
Group of Supramolecular Thermodynamics and the
IT Group.