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Molecular modelling of receptors of physiologically active compounds for medicinal chemistry purposes

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Vladimir Alexandrovich Palyulin 1
Vladimir Alexandrovich Palyulin
, 
Nikolai Serafimovich Zefirov 1
Nikolai Serafimovich Zefirov
1 Lomonosov Moscow State University, Faculty of Chemistry
10.1070/RC2009v078n06ABEH004032
Published 30 November 2008
Communication , Volume 78, Issue 6, 495-511
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Baskin I. I., Palyulin V. A., Zefirov N. S. Molecular modelling of receptors of physiologically active compounds for medicinal chemistry purposes // Russian Chemical Reviews. 2009. Vol. 78. No. 6. pp. 495-511.
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Baskin I. I., Palyulin V. A., Zefirov N. S. Molecular modelling of receptors of physiologically active compounds for medicinal chemistry purposes // Russian Chemical Reviews. 2009. Vol. 78. No. 6. pp. 495-511.
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TY - JOUR
DO - 10.1070/RC2009v078n06ABEH004032
UR - https://rcr.colab.ws/publications/10.1070/RC2009v078n06ABEH004032
TI - Molecular modelling of receptors of physiologically active compounds for medicinal chemistry purposes
T2 - Russian Chemical Reviews
AU - Baskin, Igor Iosifovich
AU - Palyulin, Vladimir Alexandrovich
AU - Zefirov, Nikolai Serafimovich
PY - 2009
DA - 2008/11/30
PB - ANO Editorial Board of the journal Uspekhi Khimii
SP - 495-511
IS - 6
VL - 78
ER -
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@article{2009_Baskin,
author = {Igor Iosifovich Baskin and Vladimir Alexandrovich Palyulin and Nikolai Serafimovich Zefirov},
title = {Molecular modelling of receptors of physiologically active compounds for medicinal chemistry purposes},
journal = {Russian Chemical Reviews},
year = {2009},
volume = {78},
publisher = {ANO Editorial Board of the journal Uspekhi Khimii},
month = {Nov},
url = {https://rcr.colab.ws/publications/10.1070/RC2009v078n06ABEH004032},
number = {6},
pages = {495--511},
doi = {10.1070/RC2009v078n06ABEH004032}
}
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Baskin, Igor Iosifovich, et al. “Molecular modelling of receptors of physiologically active compounds for medicinal chemistry purposes.” Russian Chemical Reviews, vol. 78, no. 6, Nov. 2009, pp. 495-511. https://rcr.colab.ws/publications/10.1070/RC2009v078n06ABEH004032.
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Abstract

A general strategy of molecular modelling of biological receptors and their interaction with ligands is considered. Procedures for construction of protein 3D models, molecular docking, model quality assessment and determination of the free energy of protein binding with ligands are discussed. Methods of molecular design of novel drugs based on molecular models of biological targets, namely, virtual screening and de novo design are presented. Application of the approaches listed above to modelling of a number of pharmacologically significant receptors, analysis of receptor–ligand interactions and design of novel biologically active organic compounds is exemplified.