Cavity search: An algorithm for the isolation and display of cavity-like binding regions

Chris M.W. Ho, Garland R. Marshall

Research output: Contribution to journalArticle

96 Scopus citations

Abstract

A set of algorithms designed to enhance the display of protein binding cavities is presented. These algorithms, collectively entitled CAVITY SEARCH, allow the user to isolate and fully define the extent of a particular cavity. Solid modeling techniques are employed to produce a detailed cast of the active site region, which can then be color-coded to show electrostatic and steric interactions between the protein cavity and a bound ligand.

Original languageEnglish
Pages (from-to)337-354
Number of pages18
JournalJournal of Computer-Aided Molecular Design
Volume4
Issue number4
DOIs
StatePublished - Dec 1 1990

Keywords

  • Cavity search
  • Ligand-receptor interaction
  • Molecular graphics
  • Receptor mapping
  • Solid modeling

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