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Abstract

Grant Number:	5R42GM062050-03
PI Name:	GILSON, MICHAEL K.
PI Email:	gilson@umbi.umd.edu
PI Title:	PROFESSOR
Project Title:	Inexpensive Interactive Molecular Modeling Software

Abstract: Today, promising new protein targets for small molecule drugs are being discovered rapid. With increasing frequency, the 3D structures of these proteins are available or can be modeled from known protein structures. Demand is therefor growing for software to support structure-based discovery of protein ligands as candidate drugs. However, existing software leaves enormous room for improvement in accuracy, usability, and cost. VeraChem aims to meet the need for improved drug-discovery methods by developing novel models and algorithms for ligand discovery, and incorporating these methods into commercial software applications. Two applications will be developed in this project. One will guide non-experts through standard procedures of docking compounds to a receptor and scoring them to identify candidate ligands, and will permit generation of a straightforward report to be shared with colleagues. The other application will include additional features, will provide a higher degree of control and interactivity, and will allow large calculations to be off-loaded to high-performance computer resources. Barriers to use of these applications will be kept low through the use of clear user- interfaces, low prices, and portability across commonly used computers. The cost of software development will be minimized by the use of VeraChem's proprietary software development environment. PROPOSED COMMERCIAL APPLICATIONS: A flood of biological data is producing rapid growth in our knowledge of the molecular mechanisms of human disease. This growth has the potential to substantially improve human health through the invention of small molecules (ligands) that bind targeted proteins. The normal progression of research from target identification to drug-discovery will thus generate strong growth in the demand for products that minimize the time and cost of the ligand discovery process. The software to be developed in this project aims to meet this demand.

Thesaurus Terms:
chemical model, chemical structure function, computer program /software, computer simulation, computer system design /evaluation, molecular dynamics, structural biology
drug design /synthesis /production, informatics, interactive multimedia, ligand

Institution:	VERACHEM, LLC
	14718 LATAKIA PL
	GAITHERSBURG, MD 20878
Fiscal Year:	2003
Department:
Project Start:	20-JUL-2000
Project End:	30-APR-2005
ICD:	NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES
IRG:	ZRG1

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