AUTOMATIC SEARCH FOR MAXIMUM SIMILARITY BETWEEN MOLECULAR ELECTROSTATIC POTENTIAL DISTRIBUTIONS

被引：53

作者：

MANAUT, F

SANZ, F

JOSE, J

MILESI, M

机构：

[1] Facultat de Medicina (U.A.B), Institut Municipal d'Investigació Mèdica, Barcelona, 08003

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 1991年 / 5卷 / 04期

关键词：

MOLECULAR ELECTROSTATIC POTENTIAL; COMPUTATIONAL CHEMISTRY SOFTWARE; MOLECULAR SIMILARITY; OPTIMAL RELATIVE POSITION; SPEARMAN COEFFICIENT; DHFR;

D O I：

10.1007/BF00126669

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A new computer program has been developed to automatically obtain the relative position of two molecules in which the similarity between molecular electrostatic-potential distributions is greatest. These distributions are considered in a volume around the molecules, and the similarity is measured by the Spearman rank coefficient. The program has been tested using several pairs of molecules: water vs. water; phenylethylamine and phenylpropylamine vs. benzylamine; and methotrexate vs. dihydrofolic acid.

引用

页码：371 / 380

页数：10

共 18 条

[1] SHAPE GROUP STUDIES OF MOLECULAR SIMILARITY - RELATIVE SHAPES OF VANDERWAALS AND ELECTROSTATIC POTENTIAL SURFACES OF NICOTINIC AGONISTS
ARTECA, GA
JAMMAL, VB
MEZEY, PG
YADAV, JS
HERMSMEIER, MA
GUND, TM
[J]. JOURNAL OF MOLECULAR GRAPHICS, 1988, 6 (01): : 45 - 53
[2] BOLIN J, 1982, J BIOL CHEM, V257, P13663
[3] HOW SIMILAR IS A MOLECULE TO ANOTHER - AN ELECTRON-DENSITY MEASURE OF SIMILARITY BETWEEN 2 MOLECULAR-STRUCTURES
CARBO, R
LEYDA, L
ARNAU, M
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1980, 17 (06) : 1185 - 1189
[4] CARBO R, 1986, AFINIDAD, V406, P483
[5] MOLECULAR RECOGNITION - BLIND-SEARCHING FOR REGIONS OF STRONG STRUCTURAL MATCH ON THE SURFACES OF 2 DISSIMILAR MOLECULES
DEAN, PM
CALLOW, P
CHAU, PL
[J]. JOURNAL OF MOLECULAR GRAPHICS, 1988, 6 (01): : 28 - &
[6] DEAN PM, 1987, MOL F DRUG RECEPTOR
[7] FRISH MJ, 1984, GAUSSIAN 86
[8] GRAHAM MS, 1988, SEA QCPE567 PROGR
[9] HAZDI D, 1989, QSAR QUANTITATIVE ST, P259
[10] A NOVEL METHOD FOR SUPERIMPOSING MOLECULES AND RECEPTOR MAPPING
KATO, Y
ITAI, A
IITAKA, Y
[J]. TETRAHEDRON, 1987, 43 (22) : 5229 - 5236

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