DBMAKER: A set of programs to generate three-dimensional databases based upon user-specified criteria

Chris M.W. Ho, Garland R. Marshall

Research output: Contribution to journalArticle

23 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)65-86
Number of pages22
JournalJournal of Computer-Aided Molecular Design
Volume9
Issue number1
DOIs
StatePublished - Feb 1 1995

Keywords

  • CONCORD
  • Database searching
  • De novo design
  • Drug design
  • Molecular graphics
  • Structure generation

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