Cosconati Sandro, Forli Stefano, Perryman Alex L, Harris Rodney, Goodsell David S, Olson Arthur J
Dipartimento di Chimica Farmaceutica e Tossicologica, Università degli Studi de Napoli "Federico II", via D. Montesano 49, I-80131 Napoli, Italy.
Expert Opin Drug Discov. 2010 Jun 1;5(6):597-607. doi: 10.1517/17460441.2010.484460.
Virtual screening is a computer-based technique for identifying promising compounds to bind to a target molecule of known structure. Given the rapidly increasing number of protein and nucleic acid structures, virtual screening continues to grow as an effective method for the discovery of new inhibitors and drug molecules. AREAS COVERED IN THIS REVIEW: We describe virtual screening methods that are available in the AutoDock suite of programs, and several of our successes in using AutoDock virtual screening in pharmaceutical lead discovery. WHAT THE READER WILL GAIN: A general overview of the challenges of virtual screening is presented, along with the tools available in the AutoDock suite of programs for addressing these challenges. TAKE HOME MESSAGE: Virtual screening is an effective tool for the discovery of compounds for use as leads in drug discovery, and the free, open source program AutoDock is an effective tool for virtual screening.
虚拟筛选是一种基于计算机的技术，用于识别有望与已知结构的靶分子结合的化合物。鉴于蛋白质和核酸结构的数量迅速增加，虚拟筛选作为发现新抑制剂和药物分子的有效方法，其应用持续增长。本综述涵盖的领域：我们描述了AutoDock程序套件中可用的虚拟筛选方法，以及我们在药物先导发现中使用AutoDock虚拟筛选的一些成功案例。读者将获得的内容：介绍了虚拟筛选面临的挑战的总体概况，以及AutoDock程序套件中可用于应对这些挑战的工具。要点：虚拟筛选是发现用作药物发现先导化合物的有效工具，免费的开源程序AutoDock是虚拟筛选的有效工具。
