FLEXIBASES - A WAY TO ENHANCE THE USE OF MOLECULAR DOCKING METHODS

被引：77

作者：

KEARSLEY, SK ^{[1
]}

UNDERWOOD, DJ ^{[1
]}

SHERIDAN, RP ^{[1
]}

MILLER, MD ^{[1
]}

机构：

[1] MERCK SHARP & DOHME LTD,RES LABS,DEPT MOLEC SYST,W POINT,PA 19486

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 1994年 / 8卷 / 05期

关键词：

DOCKING; CONFORMATIONAL ANALYSIS; FLOG;

D O I：

10.1007/BF00123666

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：

Specially expanded databases containing three-dimensional structures are created to enhance the utility of docking methods to find new leads, i.e., active compounds of pharmacological interest. The expansion is based on the automatic generation of a set of maximally dissimilar conformations. The ligand receptor system of methotrexate and dihydrofolate reductase is used to demonstrate the feasibility of creating flexibases and their utility in docking studies.

引用

页码：565 / 582

页数：18

共 39 条

[1]

[Anonymous], 1989, MERCK INDEX

[2]

BLANEY JM, 1994, REV COMP CH, V5, P299, DOI 10.1002/9780470125823.ch6

[3]

BLANEY JM, 1991, ACS NATIONAL M NEW Y

[4] THE COMPUTER-PROGRAM LUDI - A NEW METHOD FOR THE DENOVO DESIGN OF ENZYME-INHIBITORS [J].

BOHM, HJ .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1992, 6 (01) :61-78

[5]

BOLIN JT, 1982, J BIOL CHEM, V257, P13650

[6] PATTY - A PROGRAMMABLE ATOM TYPER AND LANGUAGE FOR AUTOMATIC CLASSIFICATION OF ATOMS IN MOLECULAR DATABASES [J].

BUSH, BL ;

SHERIDAN, RP .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1993, 33 (05) :756-762

[7] AN INTERNAL COORDINATE MONTE-CARLO METHOD FOR SEARCHING CONFORMATIONAL SPACE [J].

CHANG, G ;

GUIDA, WC ;

STILL, WC .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (12) :4379-4386

[8]

CRIPPEN GM, 1981, CHEMOMETRICS RES STU, V1, P1

[9] DOCKING FLEXIBLE LIGANDS TO MACROMOLECULAR RECEPTORS BY MOLECULAR SHAPE [J].

DESJARLAIS, RL ;

SHERIDAN, RP ;

DIXON, JS ;

KUNTZ, ID ;

VENKATARAGHAVAN, R .

JOURNAL OF MEDICINAL CHEMISTRY, 1986, 29 (11) :2149-2153

[10] USING SHAPE COMPLEMENTARITY AS AN INITIAL SCREEN IN DESIGNING LIGANDS FOR A RECEPTOR-BINDING SITE OF KNOWN 3-DIMENSIONAL STRUCTURE [J].

DESJARLAIS, RL ;

SHERIDAN, RP ;

SEIBEL, GL ;

DIXON, JS ;

KUNTZ, ID ;

VENKATARAGHAVAN, R .

JOURNAL OF MEDICINAL CHEMISTRY, 1988, 31 (04) :722-729

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