Principles for 3D/4D QSAR classification of drugs

被引：61

作者：

Potemkin, Vladimir ^{[1
]}

Grishina, Maria ^{[1
]}

机构：

[1] Chelyabinsk State Univ, Chelyabinsk 454021, Russia

来源：

DRUG DISCOVERY TODAY | 2008年 / 13卷 / 21-22期

关键词：

D O I：

10.1016/j.drudis.2008.07.006

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

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.

引用

页码：952 / 959

页数：8

共 44 条

[21] Computational models to assign biopharmaceutics drug disposition classification from molecular structure
Khandelwal, Akash
Bahadduri, Praveen M.
Chang, Cheng
Polli, James E.
Swaan, Peter W.
Ekins, Sean
[J]. PHARMACEUTICAL RESEARCH, 2007, 24 (12) : 2249 - 2262
[22] MANOJ KP, 2006, CHEM PHARM BULL, V54, P1586
[23] Shape signatures: speeding up computer aided drug discovery
Meek, Peter J.
Liu, ZhiWei
Tian, LiFeng
Wang, Ching Y.
Welsh, William J.
Zauhar, Randy J.
[J]. DRUG DISCOVERY TODAY, 2006, 11 (19-20) : 895 - 904
[24] MIKUCHINA K, 2002, ARCH PHARM PHARM MED, V335, pC74
[25] Ordinal classification using comparative molecular field analysis
Ohgaru, Takanori
Shimizu, Ryo
Okamoto, Kousuke
Kawase, Masaya
Shirakuni, Yuko
Nishikiori, Rika
Takagi, Tatsuya
[J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2008, 48 (01) : 207 - 212
[26] Prediction of PAH mutagenicity in human cells by QSAR classification
Papa, E.
Pilutti, P.
Gramatica, P.
[J]. SAR AND QSAR IN ENVIRONMENTAL RESEARCH, 2008, 19 (1-2) : 115 - 127
[27] Pereyaslavskaya ES, 2007, DRUG FUTURE, V32, P87
[28] Modeling of drug molecule orientation within a receptor cavity in the BiS algorithm framework
Potemkin, V. A.
Grishina, M. A.
Bartashevich, E. V.
[J]. JOURNAL OF STRUCTURAL CHEMISTRY, 2007, 48 (01) : 155 - 160
[29] Multiconformational method for analyzing the biological activity of molecular structures
Potemkin, VA
Arslambekov, RM
Bartashevich, EV
Grishina, MA
Belik, AV
Perspicace, S
Guccione, S
[J]. JOURNAL OF STRUCTURAL CHEMISTRY, 2002, 43 (06) : 1045 - 1049
[30] Potemkin VA, 2001, RATIONAL APPROACHES TO DRUG DESIGN, P349

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