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[交流] 【分享】关于QSAR的新文章，来自影响因子>6的Drug Discovery Today

Vladimir Potemkin and Maria Grishina

Principles for 3D/4D QSAR classification of drugs

Drug Discovery Today
Volume 13, Numbers 21/22 November 2008

Abstract

The principles for the 3D/4D classification of drugs are introduced in this article. Based on these principles, new techniques for the reconstruction of complementary selfconsistent receptor fields for the classification of drugs, taking into account their multitautomeric and multiconformational states, are created. The series of examples of classification of drugs by their activity (active or nonactive), by their mechanisms of action, by their target and binding site and by the most important stages of their action are given. Prospects for rational drug design are highlighted.

Conclusions
Thus, the principles for 3D/4D classification of drugs have been introduced. Based on these principles, the new multitautomer–conformational methodologies for drug classification have been created. Using the series of examples it has been shown that the proposed methods allow the classification of drugs by their bioactivity (active or nonactive), mechanisms of action, their target and binding site and the most important stages of their action. The proposed algorithm can also be used as the molecular
docking approach for the study of the interactions in ‘receptor–ligand’ complexes. Therefore, the proposed principles and methodologies for 3D/4D classification of drugs give new facilities for the fundamental analysis of the mechanisms of biological action, for practical virtual screening and for rational
drug design.

[ Last edited by zdhlover on 2009-12-14 at 14:20 ]

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