AUTOMATIC ASSIGNMENT OF CHEMICAL CONNECTIVITY TO ORGANIC-MOLECULES IN THE CAMBRIDGE STRUCTURAL DATABASE

被引：28

作者：

BABER, JC

HODGKIN, EE

机构：

[1] British Bio-technology Limited, Oxford, Watlington Road

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1992年 / 32卷 / 05期

关键词：

D O I：

10.1021/ci00009a001

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A procedure for assigning chemical connectivity to organic structures in the Cambridge Structural Database is described. Coordination states and bond orders are estimated by measurement of bond angles and bond lengths. An iterative cycle, in which bond orders and coordination states are modified using a set of rules, is applied until a consistent molecular structure is attained. The procedure assigns chemical connectivity with a success rate comparable to a previously published approach for assigning atom hybridization states.

引用

页码：401 / 406

页数：6

共 10 条

[1] TABLES OF BOND LENGTHS DETERMINED BY X-RAY AND NEUTRON-DIFFRACTION .1. BOND LENGTHS IN ORGANIC-COMPOUNDS
ALLEN, FH
KENNARD, O
WATSON, DG
BRAMMER, L
ORPEN, AG
TAYLOR, R
[J]. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1987, (12): : S1 - S19
[2] CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTER - COMPUTER-BASED SEARCH, RETRIEVAL, ANALYSIS AND DISPLAY OF INFORMATION
ALLEN, FH
BELLARD, S
BRICE, MD
CARTWRIGHT, BA
DOUBLEDAY, A
HIGGS, H
HUMMELINK, T
HUMMELINKPETERS, BG
KENNARD, O
MOTHERWELL, WDS
RODGERS, JR
WATSON, DG
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1979, 35 (OCT): : 2331 - 2339
[3] STRUCTURE-BASED DESIGN OF NONPEPTIDE INHIBITORS SPECIFIC FOR THE HUMAN IMMUNODEFICIENCY VIRUS-1 PROTEASE
DESJARLAIS, RL
SEIBEL, GL
KUNTZ, ID
FURTH, PS
ALVAREZ, JC
DEMONTELLANO, PRO
DECAMP, DL
BABE, LM
CRAIK, CS
[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1990, 87 (17) : 6644 - 6648
[4] AUTOMATED CONFORMATIONAL-ANALYSIS - DIRECTED CONFORMATIONAL SEARCH USING THE A-STAR ALGORITHM
LEACH, AR
PROUT, K
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (10) : 1193 - 1205
[5] DETERMINATION OF MOLECULAR TOPOLOGY AND ATOMIC HYBRIDIZATION STATES FROM HEAVY-ATOM COORDINATES
MENG, EC
LEWIS, RA
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1991, 12 (07) : 891 - 898
[6] Rusinko A, 1988, CONCORD PROGRAM RAPI
[7] SEARCHING FOR PHARMACOPHORES IN LARGE COORDINATE DATA-BASES AND ITS USE IN DRUG DESIGN
SHERIDAN, RP
RUSINKO, A
NILAKANTAN, R
VENKATARAGHAVAN, R
[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1989, 86 (20) : 8165 - 8169
[8] ALADDIN - AN INTEGRATED TOOL FOR COMPUTER-ASSISTED MOLECULAR DESIGN AND PHARMACOPHORE RECOGNITION FROM GEOMETRIC, STERIC, AND SUBSTRUCTURE SEARCHING OF 3-DIMENSIONAL MOLECULAR-STRUCTURES
VANDRIE, JH
WEININGER, D
MARTIN, YC
[J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1989, 3 (03) : 225 - 251
[9] 1989, GSTAT CAMBRIDGE ST 2
[10] 1989, QUEST CAMBRIDGE ST 1

← 1 →