AUTOMATED DOCKING OF SUBSTRATES TO PROTEINS BY SIMULATED ANNEALING

被引：1015

作者：

GOODSELL, DS ^{[1
]}

OLSON, AJ ^{[1
]}

机构：

[1] SCRIPPS CLIN & RES FDN,RES INST,DEPT MOLEC BIOL,10666 N TORREY PINES RD,LA JOLLA,CA 92037

来源：

PROTEINS-STRUCTURE FUNCTION AND GENETICS | 1990年 / 8卷 / 03期

关键词：

computer‐aided drug design; simulated annealing; substrate docking;

D O I：

10.1002/prot.340080302

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：

The Metropolis technique of conformation searching is combined with rapid energy evaluation using molecular affinity potentials to give an efficient procedure for docking substrates to macromolecules of known structure. The procedure works well on a number of crystallographic test systems, functionally reproducing the observed binding modes of several substrates. Copyright © 1990 Wiley‐Liss, Inc.

引用

页码：195 / 202

页数：8

共 21 条

[1] COMPOUNDS DESIGNED TO FIT A SITE OF KNOWN STRUCTURE IN HUMAN HEMOGLOBIN [J].

BEDDELL, CR ;

GOODFORD, PJ ;

NORRINGTON, FE ;

WILKINSON, S ;

WOOTTON, R .

BRITISH JOURNAL OF PHARMACOLOGY, 1976, 57 (02) :201-209

[2] A NEW APPROACH TO THE PROBLEM OF DOCKING 2 MOLECULES - THE ELLIPSOID ALGORITHM [J].

BILLETER, M ;

HAVEL, TF ;

KUNTZ, ID .

BIOPOLYMERS, 1987, 26 (06) :777-&

[3] COMPUTER-GRAPHICS IN DRUG DESIGN - MOLECULAR MODELING OF THYROID-HORMONE PRE-ALBUMIN INTERACTIONS [J].

BLANEY, JM ;

JORGENSEN, EC ;

CONNOLLY, ML ;

FERRIN, TE ;

LANGRIDGE, R ;

OATLEY, SJ ;

BURRIDGE, JM ;

BLAKE, CCF .

JOURNAL OF MEDICINAL CHEMISTRY, 1982, 25 (07) :785-790

[4] GRANNY, A COMPANION TO GRAMPS FOR THE REAL-TIME MANIPULATION OF MACROMOLECULAR MODELS [J].

CONNOLLY, ML ;

OLSON, AJ .

COMPUTERS & CHEMISTRY, 1985, 9 (01) :1-6

[5]

EMPTAGE MH, 1988, ACS SYM SER, V372, P343

[6] DESIGN OF INHIBITORS FROM THE 3-DIMENSIONAL STRUCTURE OF ALCOHOL-DEHYDROGENASE - CHEMICAL SYNTHESIS AND ENZYMATIC-PROPERTIES [J].

FREUDENREICH, C ;

SAMAMA, JP ;

BIELLMANN, JF .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (11) :3344-3353

[7] A COMPUTATIONAL-PROCEDURE FOR DETERMINING ENERGETICALLY FAVORABLE BINDING-SITES ON BIOLOGICALLY IMPORTANT MACROMOLECULES [J].

GOODFORD, PJ .

JOURNAL OF MEDICINAL CHEMISTRY, 1985, 28 (07) :849-857

[8] ISOHELICAL ANALYSIS OF DNA GROOVE-BINDING DRUGS [J].

GOODSELL, D ;

DICKERSON, RE .

JOURNAL OF MEDICINAL CHEMISTRY, 1986, 29 (05) :727-733

[9] RENDERING VOLUMETRIC DATA IN MOLECULAR-SYSTEMS [J].

GOODSELL, DS ;

MIAN, IS ;

OLSON, AJ .

JOURNAL OF MOLECULAR GRAPHICS, 1989, 7 (01) :41-&

[10]

IMOTO T, 1972, ENZYMES, V7

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