Example:
Ca2+ uptake inhibition by substituted vinylindoles
|
|
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
|
|
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.
Literature:
- 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.
- 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.
- 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.
|
