Drug Discov Today. 2006 Feb;11(3-4):127-32.

Optimizing the use of open-source software applications in drug discovery.

Geldenhuys WJ, Gaasch KE, Watson M, Allen DD, Van der Schyf CJ.

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Department of Pharmaceutical Sciences, School of Pharmacy, Texas Tech University Health Sciences Center, Amarillo, TX, USA. werner.geldenhuys@ttuhsc.edu

Abstract

Drug discovery is a time consuming and costly process. Recently, a trend towards the use of in silico computational chemistry and molecular modeling for computer-aided drug design has gained significant momentum. This review investigates the application of free and/or open-source software in the drug discovery process. Among the reviewed software programs are applications programmed in JAVA, Perl and Python, as well as resources including software libraries. These programs might be useful for cheminformatics approaches to drug discovery, including QSAR studies, energy minimization and docking studies in drug design endeavors. Furthermore, this review explores options for integrating available computer modeling open-source software applications in drug discovery programs.

PMID:: 16533710; [PubMed - indexed for MEDLINE]

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