Morpheus: a conformation-activity relationships and receptor modeling package

Peter R Andrews, G. Quint, D. A. Winkler, D Richardson, M. Sadek, T H Spurling

Research output: Contribution to journalArticleOther

8 Citations (Scopus)

Abstract

Our molecular modeling software package, MORPHEUS, allows the study of the interactions between biologically active molecules and their receptors. The package is capable of exploring the multidimensional conformational space accessible to each molecule of the data set under study. By specifying distance constraints or hypothetical receptor binding points, the package is able to filter the biologically accessible conformations of each active compound and deduce a three-dimensional model of the binding sites consistent with the properties of the agonists (or antagonists) under scrutiny. The electrostatic potentials in the environment of a putative binding site can also be investigated using the MORPHEUS package. The molecular modeling module CRYS-X, which is written in FORTRAN 77 for IBM PC machines, is capable of building, displaying and manipulating molecules. 

Original languageEnglish
Pages (from-to)138-145
Number of pages8
JournalJournal of Molecular Graphics
Volume7
Issue number3
DOIs
Publication statusPublished - 1989
Externally publishedYes

Keywords

  • computer-assisted molecular design
  • conformational analysis
  • drug design
  • molecular modeling
  • receptor mapping

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