Geldenhuys Werner J, Gaasch Kevin E, Watson Mark, Allen David D, Van der Schyf Cornelis J
Department of Pharmaceutical Sciences, School of Pharmacy, Texas Tech University Health Sciences Center, Amarillo, TX, USA.
Drug Discov Today. 2006 Feb;11(3-4):127-32. doi: 10.1016/S1359-6446(05)03692-5.
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.
药物发现是一个耗时且成本高昂的过程。最近，利用计算机模拟计算化学和分子建模进行计算机辅助药物设计的趋势已获得显著发展势头。本综述研究了免费和/或开源软件在药物发现过程中的应用。在被综述的软件程序中，有用JAVA、Perl和Python编写的应用程序，以及包括软件库在内的资源。这些程序可能对药物发现的化学信息学方法有用，包括定量构效关系（QSAR）研究、药物设计中的能量最小化和对接研究。此外，本综述探讨了将可用的计算机建模开源软件应用程序整合到药物发现程序中的选项。
