AUTOMATED SITE-DIRECTED DRUG DESIGN - SEARCHES OF THE CAMBRIDGE STRUCTURAL DATABASE FOR BOND LENGTHS IN MOLECULAR FRAGMENTS TO BE USED FOR AUTOMATED STRUCTURE ASSEMBLY

被引：13

作者：

CHAU, PL ^{[1
]}

DEAN, PM ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,DEPT PHARMACOL,TENNIS COURT RD,CAMBRIDGE CB2 1QJ,ENGLAND

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 1992年 / 6卷 / 04期

关键词：

DRUG DESIGN; MOLECULAR FRAGMENTS; BOND LENGTHS; CAMBRIDGE STRUCTURAL DATABASE;

D O I：

10.1007/BF00125946

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：

In this paper a database of small frequently occurring molecular fragments is used for the determination of fragment bond lengths from the Cambridge Structural Database. A large number of bond types are described that have not been reported previously.

引用

页码：397 / 406

页数：10

共 3 条

[1] TABLES OF BOND LENGTHS DETERMINED BY X-RAY AND NEUTRON-DIFFRACTION .1. BOND LENGTHS IN ORGANIC-COMPOUNDS [J].

ALLEN, FH ;

KENNARD, O ;

WATSON, DG ;

BRAMMER, L ;

ORPEN, AG ;

TAYLOR, R .

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1987, (12) :S1-S19

[2] AUTOMATED SITE-DIRECTED DRUG DESIGN - THE GENERATION OF A BASIC SET OF FRAGMENTS TO BE USED FOR AUTOMATED STRUCTURE ASSEMBLY [J].

CHAU, PL ;

DEAN, PM .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1992, 6 (04) :385-396

[3] AUTOMATED SITE-DIRECTED DRUG DESIGN - AN ASSESSMENT OF THE TRANSFERABILITY OF ATOMIC RESIDUAL CHARGES (CNDO) FOR MOLECULAR FRAGMENTS [J].

CHAU, PL ;

DEAN, PM .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1992, 6 (04) :407-426

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