COMPUTER-ASSISTED DRUG DESIGN AND SELECTION

被引：8
作者：
KAMINSKI, JJ
机构：
[1] Schering-Plough Research Institute, Kenilworth, NJ 07033
来源：
ADVANCED DRUG DELIVERY REVIEWS | 1994年 / 14卷 / 2-3期
关键词：
COMPARATIVE MOLECULAR FIELD ANALYSIS; COMFA; 3-DIMENSIONAL QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; 3D-QSAR; PARTIAL LEAST-SQUARES ANALYSIS; PLS; MOLECULAR SHAPE DESCRIPTORS; STERIC FIELD; ELECTROSTATIC FIELD; ALIGNMENT; FIELD FIT; CROSSVALIDATION; ANTIULCER AGENTS; GASTRIC PROTON PUMP INHIBITORS; H+/K+-ATPASE INHIBITORS;
D O I：
10.1016/0169-409X(94)90049-3
中图分类号：
R9 [药学];
学科分类号：
1007 ;
摘要：
Comparative molecular field analysis (CoMFA), a promising new statistical and graphic three-dimensional quantitative structure-activity relationship (3D-QSAR) technique, and its potential in the drug discovery and design process are reviewed. CoMFA, a computer-assisted 3D-QSAR analysis tool, attempts to correlate molecular shape descriptors defined for a set of substrate (drug) molecules with their observed biological activities. The molecular shape descriptors for each substrate (drug) molecule are determined by analysis of the steric and electrostatic fields that surround a molecule using a test probe atom. CoMFA can also be used to predict the biological activity of unknown substrates in a series of compounds.
引用
收藏
页码：331 / 337
页数：7
相关论文
共 20 条
[1]  
Clark M, 1990, TETRAHEDRON COMPUT M, V3, P47, DOI DOI 10.1016/0898-5529(90)90120-W
[2]   COMPARATIVE MOLECULAR-FIELD ANALYSIS (COMFA) .1. EFFECT OF SHAPE ON BINDING OF STEROIDS TO CARRIER PROTEINS [J].
CRAMER, RD ;
PATTERSON, DE ;
BUNCE, JD .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (18) :5959-5967
[3]  
DUNN WJ, 1990, DRUG DISCOVERY TECHN, pCH2
[4]   The use of chemical potentials as indices of toxicity [J].
Ferguson, J .
PROCEEDINGS OF THE ROYAL SOCIETY SERIES B-BIOLOGICAL SCIENCES, 1939, 127 (848) :387-404
[5]   NEW SUBSTITUENT CONSTANT PI DERIVED FROM PARTITION COEFFICIENTS [J].
FUJITA, T ;
HANSCH, C ;
IWASA, J .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1964, 86 (23) :5175-&
[6]  
HAMMETT LP, 1940, PHYSICAL ORGANIC CHE
[7]   CORRELATION OF BIOLOGICAL ACTIVITY OF PLANT GROWTH REGULATORS AND CHLOROMYCETIN DERIVATIVES WITH HAMMETT CONSTANTS AND PARTITION COEFFICIENTS [J].
HANSCH, C ;
STREICH, M ;
GEIGER, F ;
MUIR, RM ;
MALONEY, PP ;
FUJITA, T .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1963, 85 (18) :2817-+
[8]   A QSAR INVESTIGATION OF DIHYDROFOLATE-REDUCTASE INHIBITION BY BAKER TRIAZINES BASED UPON MOLECULAR SHAPE-ANALYSIS [J].
HOPFINGER, AJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (24) :7196-7206
[9]   ANTIULCER AGENTS .4. CONFORMATIONAL CONSIDERATIONS AND THE ANTIULCER ACTIVITY OF SUBSTITUTED IMIDAZO[1,2-A]PYRIDINES AND RELATED ANALOGS [J].
KAMINSKI, JJ ;
PUCHALSKI, C ;
SOLOMON, DM ;
RIZVI, RK ;
CONN, DJ ;
ELLIOTT, AJ ;
LOVEY, RG ;
GUZIK, H ;
CHIU, PJS ;
LONG, JF ;
MCPHAIL, AT .
JOURNAL OF MEDICINAL CHEMISTRY, 1989, 32 (08) :1686-1700
[10]   ANTIULCER AGENTS .2. GASTRIC ANTISECRETORY, CYTOPROTECTIVE, AND METABOLIC PROPERTIES OF SUBSTITUTED IMIDAZO[1,2-A]PYRIDINES AND ANALOGS [J].
KAMINSKI, JJ ;
HILBERT, JM ;
PRAMANIK, BN ;
SOLOMON, DM ;
CONN, DJ ;
RIZVI, RK ;
ELLIOTT, AJ ;
GUZIK, H ;
LOVEY, RG ;
DOMALSKI, MS ;
WONG, SC ;
PUCHALSKI, C ;
GOLD, EH ;
LONG, JF ;
CHIU, PJS ;
MCPHAIL, AT .
JOURNAL OF MEDICINAL CHEMISTRY, 1987, 30 (11) :2031-2046
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