Supercomputing-based dimeric analog approach for drug optimization

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

To explore novel and rational ways of developing drugs, we have been using supercomputing-based docking as a way of uncovering properties and events in ligand-receptor complexation that are otherwise impossible to observe. After devising a "lifelike" docking program that could be applied to proteins with known 3D structure, we discovered that the Alzheimer drug THA bound not just to acetylcholinesterase's catalytic center but also to a peripheral site. This site was elusive to experimentalists but is believed to facilitate substrate binding. Accordingly, we followed a supercomputing-based dimeric analog approach for drug optimization, which culminated in a superior acetylcholinesterase inhibitor. We describe herein the essence of our approach and its implications regarding the utilization of super-computing in biomedical research.

Original languageEnglish (US)
Pages (from-to)1557-1566
Number of pages10
JournalParallel Computing
Volume24
Issue number9-10
DOIs
StatePublished - Sep 1998

Keywords

  • Acetylcholinesterase inhibitors
  • Docking study
  • Rational drug design
  • SYSDOC

ASJC Scopus subject areas

  • Software
  • Theoretical Computer Science
  • Hardware and Architecture
  • Computer Networks and Communications
  • Computer Graphics and Computer-Aided Design
  • Artificial Intelligence

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