Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.3/41138

Title

Morpheus: a conformation-activity relationships and receptor modeling package

Author(s)

Andrews, Peter R.;  Quint, G. L.;  Winkler, David A.;  Richardson, D.;  Sadek, M.;  Spurling, Thomas H.

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.

Publication type

Journal article

Source

Journal of Molecular Graphics, Vol. 7, no. 3 (Sep 1989), pp. 138-145

Publication year

1989

Keyword(s)

Cell surface receptors;  Chemical models;  Chemistry;  Computer graphics;  Conformation;  Conformational analysis;  Drug design;  Drug products;  Electrochemistry;  Materials;  Microcomputers;  Molecular conformation;  Molecular graphics;  Molecular modeling;  Molecular structure;  Molecules;  Mathematical models;  MORPHEUS;  Software packages

Publisher

Butterworth Scientific

ISSN

0263-7855

Publisher URL

http://dx.doi.org/10.1016/0263-7855(89)80017-7

Peer reviewed