虚拟筛选
可药性
计算机科学
药物发现
过程(计算)
灵活性(工程)
数据科学
化学信息学
选择(遗传算法)
管理科学
人工智能
生物信息学
化学
工程类
生物
生物化学
基因
统计
操作系统
数学
作者
Sérgio F. Sousa,Nuno M. F. S. A. Cerqueira,Pedro Alexandrino Fernandes,Maria J. Ramos
标识
DOI:10.2174/138620710791293001
摘要
Virtual screening (VS) is presently a key component in the process of drug design and development. VS is normally regarded as the selection of likely drug candidates from large libraries of chemical structures by using computational methodologies. However, the generic definition of VS is significantly wider and may encompass many different methods. This review tries to present a comprehensive overview of the virtual screening process and of its importance in the present drug discovery and development paradigm. Following a focused contextualization on the subject, an introduction to the general types of virtual screening methodologies is presented. The main stages of a virtual screening campaign, including its strengths and limitations, are the subject of particular attention in this review. This analysis is complemented with a careful selection of VS success stories. Finally, a reflection on the future challenges of this promising methodology is drawn.
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