Title :
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
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;
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
DOI :
10.1109/IEMBS.1989.96514
