Faculty of Science, Technology and Engineering, La Trobe University, Australia.
Drug Discov Today. 2011 Sep;16(17-18):831-9. doi: 10.1016/j.drudis.2011.07.006. Epub 2011 Jul 22.
Several technology-based strategies have been developed to address the significance of the two phases of drug discovery: hit identification and lead identification. Structure-based drug design (SBDD), a method that depends on possessing the knowledge of 3D structures of biological targets, is growing swiftly with the development of new technologies for searching potential ways to combat disease. The past decade has evidenced a threefold increase in the amount of software and tools in the online repositories. Herein, we review the in silico strategies and modules applied at the level of hit identification and confer the different challenges with possible solutions in enhancing the success rate of the 'hit-to-lead' phase that could eventually help the progress of SBDD in the drug discovery arena.
命中鉴定和先导鉴定。基于结构的药物设计（SBDD）是一种依赖于生物靶标 3D 结构知识的方法，随着搜索潜在疾病治疗方法的新技术的发展，它正在迅速发展。过去十年中，在线存储库中的软件和工具数量增加了两倍。在此，我们回顾了在命中鉴定水平上应用的计算策略和模块，并提出了在提高“命中到先导”阶段成功率方面可能遇到的不同挑战和可能的解决方案，这最终有助于 SBDD 在药物发现领域的进展。
