Structure-based combinatorial library design: methodologies and applications

被引：25

作者：

Beavers, MP ^{[1
]}

Chen, X ^{[1
]}

机构：

[1] RW Johnson Pharmaceut Res Inst, Raritan, NJ 08869 USA

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2002年 / 20卷 / 06期

关键词：

small focused libraries; medicinal chemistry; X-ray crystallography;

D O I：

10.1016/S1093-3263(01)00147-4

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

Rational design of small focused libraries that are biased toward specific therapeutic targets is currently at the forefront of combinatorial library design. Various structure-based design strategies can be implemented in focused library design when the 3D structure of the target is available through X-ray or NMR determination. This review discusses the major methods and programs specifically developed for the purpose of designing combinatorial libraries under the constraint of the binding site of a biological target, with emphasis on their advantages and disadvantages. Examples of the successful application of these methodologies are highlighted, demonstrating their performances within the practical drug discovery process. (C) 2002 Published by Elsevier Science Inc.

引用

页码：463 / 468

页数：6

共 46 条

[41] SEMIANALYTICAL TREATMENT OF SOLVATION FOR MOLECULAR MECHANICS AND DYNAMICS [J].

STILL, WC ;

TEMPCZYK, A ;

HAWLEY, RC ;

HENDRICKSON, T .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (16) :6127-6129

[42]

STRAHL M, 2001, J MED CHEM, V44, P1035

[43] CombiDOCK: Structure-based combinatorial docking and library design [J].

Sun, Y ;

Ewing, TJA ;

Skillman, AG ;

Kuntz, ID .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1998, 12 (06) :597-604

[44]

*TRIP, SYB SOFTW

[45] Inclusion of solvation in ligand binding free energy calculations using the generalized-born model [J].

Zou, XQ ;

Sun, YX ;

Kuntz, ID .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (35) :8033-8043

[46] DISCOVERY OF NANOMOLAR LIGANDS FOR 7-TRANSMEMBRANE G-PROTEIN-COUPLED RECEPTORS FROM A DIVERSE N-(SUBSTITUTED)GLYCINE PEPTOID LIBRARY [J].

ZUCKERMANN, RN ;

MARTIN, EJ ;

SPELLMEYER, DC ;

STAUBER, GB ;

SHOEMAKER, KR ;

KERR, JM ;

FIGLIOZZI, GM ;

GOFF, DA ;

SIANI, MA ;

SIMON, RJ ;

BANVILLE, SC ;

BROWN, EG ;

WANG, L ;

RICHTER, LS ;

MOOS, WH .

JOURNAL OF MEDICINAL CHEMISTRY, 1994, 37 (17) :2678-2685

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