DBMAKER - A SET OF PROGRAMS TO GENERATE 3-DIMENSIONAL DATABASES BASED UPON USER-SPECIFIED CRITERIA

被引：16

作者：

HO, CMW ^{[1
]}

MARSHALL, GR ^{[1
]}

机构：

[1] WASHINGTON UNIV,CTR MOLEC DESIGN,ST LOUIS,MO 63130

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 1995年 / 9卷 / 01期

关键词：

STRUCTURE GENERATION; DATABASE SEARCHING; CONCORD; DRUG DESIGN; DE NOVO DESIGN; MOLECULAR GRAPHICS;

D O I：

10.1007/BF00117279

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：

DBMAKER is a program that, in conjunction with CONCORD, generates three-dimensional structural databases. Numerous user-defined parameters monitor content, composition, size and connectivity information, but allow the program to generate random compounds within the scope of these constraints. SMILES string representations are generated, and conversion to 3D is performed by CONCORD. This assures high-quality 3D structures and portability to numerous proprietary storage formats. Methods are described to maintain compound registration, allowing database expansion as required without duplication.

引用

页码：65 / 86

页数：22

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