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Molecular structure descriptors in the computer-aided design of biologically active compounds

Oleg Alekseevich Raevsky 1
Oleg Alekseevich Raevsky
1 Institute of Physiologically Active Compounds RAS, Chernogolovka
10.1070/RC1999v068n06ABEH000425
Published 30 November 1998
Communication , Volume 68, Issue 6, 505-524
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Raevsky O. A. Molecular structure descriptors in the computer-aided design of biologically active compounds // Russian Chemical Reviews. 1999. Vol. 68. No. 6. pp. 505-524.
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Raevsky O. A. Molecular structure descriptors in the computer-aided design of biologically active compounds // Russian Chemical Reviews. 1999. Vol. 68. No. 6. pp. 505-524.
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TY - JOUR
DO - 10.1070/RC1999v068n06ABEH000425
UR - https://rcr.colab.ws/publications/10.1070/RC1999v068n06ABEH000425
TI - Molecular structure descriptors in the computer-aided design of biologically active compounds
T2 - Russian Chemical Reviews
AU - Raevsky, Oleg Alekseevich
PY - 1999
DA - 1998/11/30
PB - ANO Editorial Board of the journal Uspekhi Khimii
SP - 505-524
IS - 6
VL - 68
ER -
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@article{1999_Raevsky,
author = {Oleg Alekseevich Raevsky},
title = {Molecular structure descriptors in the computer-aided design of biologically active compounds},
journal = {Russian Chemical Reviews},
year = {1999},
volume = {68},
publisher = {ANO Editorial Board of the journal Uspekhi Khimii},
month = {Nov},
url = {https://rcr.colab.ws/publications/10.1070/RC1999v068n06ABEH000425},
number = {6},
pages = {505--524},
doi = {10.1070/RC1999v068n06ABEH000425}
}
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Raevsky, Oleg Alekseevich. “Molecular structure descriptors in the computer-aided design of biologically active compounds.” Russian Chemical Reviews, vol. 68, no. 6, Nov. 1999, pp. 505-524. https://rcr.colab.ws/publications/10.1070/RC1999v068n06ABEH000425.
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Abstract

The current state of description of molecular structure in computer-aided molecular design of biologically active compounds by means of descriptors is analysed. The information contents of descriptors increases in the following sequence: element-level descriptors–structural formulae descriptors–electronic structure descriptors–molecular shape descriptors–intermolecular interaction descriptors. Each subsequent class of descriptors normally covers information contained in the previous-level ones. It is emphasised that it is practically impossible to describe all the features of a molecular structure in terms of any single class of descriptors. It is recommended to optimise the number of descriptors used by means of appropriate statistical procedures and characteristics of structure–property models based on these descriptors. The bibliography includes 371 references.

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