Supercomputers in drug design

Author

Yadav, Janardan S. ; Laxminarayan, Swamy ; Michelson, Leslie

Author_Institution

Dept. of Inf. Service Technol., Univ. of Med. & Dentistry of New Jersey, Newark, NJ, USA

fYear

1989

fDate

9-12 Nov 1989

Firstpage

1901

Abstract

Computer-assisted three-dimensional molecular modeling studies are discussed. They include conformational analysis, charge density and electrostatic potential calculations, interactive computer graphics, and receptor mapping techniques and can help to elucidate the structural and electrostatic requirements for active compounds. The predicted compounds, when synthesized, could prove to be drugs active against diseases caused by the malfunctioning of the receptor-ligand system

Keywords

medical computing; molecular biophysics; patient treatment; physiological models; charge density; computer-assisted 3D molecular modelling; conformational analysis; diseases; drug design; electrostatic potential calculations; electrostatic requirements; interactive computer graphics; receptor mapping techniques; receptor-ligand system malfunctioning; supercomputers; Biological system modeling; Biology computing; Chemicals; Computational modeling; Drugs; Molecular biophysics; Pharmaceutical technology; Protein engineering; Shape; Supercomputers;

fLanguage

English

Publisher

ieee

Conference_Titel

Engineering in Medicine and Biology Society, 1989. Images of the Twenty-First Century., Proceedings of the Annual International Conference of the IEEE Engineering in

Conference_Location

Seattle, WA

Type

conf

DOI

10.1109/IEMBS.1989.96514

Filename

96514