SPROUT - RECENT DEVELOPMENTS IN THE DE-NOVO DESIGN OF MOLECULES

被引：131

作者：

GILLET, VJ ^{[1
]}

NEWELL, W ^{[1
]}

MATA, P ^{[1
]}

MYATT, G ^{[1
]}

SIKE, S ^{[1
]}

ZSOLDOS, Z ^{[1
]}

JOHNSON, AP ^{[1
]}

机构：

[1] UNIV LEEDS,SCH CHEM,LEEDS LS2 9JT,ENGLAND

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1994年 / 34卷 / 01期

关键词：

D O I：

10.1021/ci00017a027

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

SPROUT is. a computer program for constrained structure generation. It is designed to generate molecules for a range of applications in molecular recognition. The program uses a number of approximations that enable a wide variety of diverse structures to be generated. Practical use of the program is demonstrated in two examples. The first demonstrates the ability of the program to generate candidate inhibitors for a receptor site of known 3D structure, specifically the GDP binding site of p21. In the second example, structures are generated to fit a pharmacophore hypothesis that models morphine agonists.

引用

页码：207 / 217

页数：11

共 31 条

[11]

HOPKINSON GA, 1985, THESIS LEEDS U

[12] AUTOMATED SITE-DIRECTED DRUG DESIGN USING MOLECULAR LATTICES [J].

LEWIS, RA ;

ROE, DC ;

HUANG, C ;

FERRIN, TE ;

LANGRIDGE, R ;

KUNTZ, ID .

JOURNAL OF MOLECULAR GRAPHICS, 1992, 10 (02) :66-78

[13] AUTOMATED SITE-DIRECTED DRUG DESIGN - THE CONCEPT OF SPACER SKELETONS FOR PRIMARY STRUCTURE GENERATION [J].

LEWIS, RA ;

DEAN, PM .

PROCEEDINGS OF THE ROYAL SOCIETY SERIES B-BIOLOGICAL SCIENCES, 1989, 236 (1283) :125-140

[14] FUNCTIONALITY MAPS OF BINDING-SITES - A MULTIPLE COPY SIMULTANEOUS SEARCH METHOD [J].

MIRANKER, A ;

KARPLUS, M .

PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1991, 11 (01) :29-34

[15]

MIRANKER A, 1993, MAR MOL GRAPH SOC M

[16] COMPUTER DESIGN OF BIOACTIVE MOLECULES - A METHOD FOR RECEPTOR-BASED DENOVO LIGAND DESIGN [J].

MOON, JB ;

HOWE, WJ .

PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1991, 11 (04) :314-328

[17]

MOON JB, 1993, MAR GRAPH SOC M BIND

[18]

Nilsson NilsJ., 1982, PRINCIPLES ARTIFICIA

[19] AUTOMATIC CREATION OF DRUG CANDIDATE STRUCTURES BASED ON RECEPTOR STRUCTURE - STARTING POINT FOR ARTIFICIAL LEAD GENERATION [J].

NISHIBATA, Y ;

ITAI, A .

TETRAHEDRON, 1991, 47 (43) :8985-8990

[20] MOLECULAR RECOGNITION USING A BINARY GENETIC SEARCH ALGORITHM [J].

PAYNE, AWR ;

GLEN, RC .

JOURNAL OF MOLECULAR GRAPHICS, 1993, 11 (02) :74-&

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