Danishuddin Mohd, Khan Asad U
Interdisciplinary Biotechnology Unit, Aligarh Muslim University, Aligarh 202002, India.
Interdisciplinary Biotechnology Unit, Aligarh Muslim University, Aligarh 202002, India.
Methods. 2015 Jan;71:135-45. doi: 10.1016/j.ymeth.2014.10.019. Epub 2014 Oct 27.
Drug discovery faces daunting challenges in the current economic situation, which is further exacerbated by resistance against a large group of available drugs. Development of a new drug with traditional approaches generally takes 12-15years and may cost over $800 millions. Therefore, inexpensive and fast alternatives are required for new drug discovery. Various in silico approaches have shown potential for screening chemical databases against the desired biological targets for the development of new potential leads. Among them, the number of publications on structure based virtual screening has been rapidly mounting in recent years. This increase has led a need to evaluate and compare the performance of different virtual screening methodologies. In the present article, we describe some of the work and addresses the important issues for successful structure-based virtual screening. Moreover, few recent case studies are also discussed, where the virtual screening approaches have been applied successfully in designing putative drug candidates.
在当前经济形势下，药物研发面临着艰巨的挑战，而大量现有药物的耐药性更是进一步加剧了这一情况。采用传统方法研发一种新药通常需要12至15年，成本可能超过8亿美元。因此，新药研发需要低成本且快速的替代方法。各种计算机辅助方法已显示出针对所需生物靶点筛选化学数据库以开发新的潜在先导化合物的潜力。其中，近年来基于结构的虚拟筛选的出版物数量迅速增加。这种增长导致需要评估和比较不同虚拟筛选方法的性能。在本文中，我们描述了一些相关工作，并探讨了基于结构的虚拟筛选成功的重要问题。此外，还讨论了一些近期的案例研究，其中虚拟筛选方法已成功应用于设计假定的候选药物。
