QSAR, drug design and molecular modelling


Ca2+ uptake inhibition by substituted vinylindoles

Formula-1 Formula-2
Modelled activity (K4-K3) / (K2-K1)
Ki-45Ca2+ uptake inhibition in synaptosomes:
  K1 - Ca2+
K2 - Glu + Ca2+
K3 - test compound + Ca2+
K4 - test compound + Glu + Ca2+

Molecular supergraph

Graph Scheme
Training set: 57 structures
R=0.97, Q2=0.52

Main co-workers:

Dr. V. A. Palyulin, Dr. I. I. Baskin, Prof. O. A. Raevsky.


  1. Baskin I. I., Palyulin V. A., Zefirov N. S., A neural device for searching direct correlations between structures and properties of chemical compounds. Journal of Chemical Information and Computer Science, 1997, 37, (4), 715-721.
  2. Tratch S. S., Lomova O. A., Sukhachev D. V., Palyulin V. A., Zefirov N. S., Generation of molecular graphs for QSAR studies: an approach based on acyclic fragment combinations. Journal of Chemical Information and Computer Science, 1992, 32, (2), 130-139.
  3. Skvortsova M. I., Baskin I. I., Slovokhotova O. I., Palyulin V. A., Zefirov N. S., Inverse problem in QSAR/QSPR studies for the case of topological indices characterizing molecular shape (Kier indices). Journal of Chemical Information and Computer Science, 1993, 33, (4), 630-634.

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