Cerqueira Nuno M F S A, Sousa Sérgio F, Fernandes Pedro A, Ramos Maria João
Theoretical and Computational Chemistry Research Group, REQUIMTE, Departamento de Química Faculdade de Ciências, Universidade do Porto, Porto, Portugal.
Methods Mol Biol. 2009;572:57-70. doi: 10.1007/978-1-60761-244-5_4.
During the last decade, Virtual Screening (VS) has definitively established itself as an important part of the drug discovery and development process. VS involves the selection of likely drug candidates from large libraries of chemical structures by using computational methodologies, but the generic definition of VS encompasses many different methodologies. This chapter provides an introduction to the field by reviewing a variety of important aspects, including the different types of virtual screening methods, and the several steps required for a successful virtual screening campaign within a state-of-the-art approach, from target selection to postfilter application. This analysis is further complemented with a small collection important VS success stories.
在过去十年中，虚拟筛选（VS）已明确成为药物发现与开发过程的重要组成部分。虚拟筛选是指通过计算方法从大型化学结构库中挑选可能的候选药物，但虚拟筛选的一般定义涵盖了许多不同的方法。本章通过回顾多个重要方面来介绍该领域，包括不同类型的虚拟筛选方法，以及在一种先进方法中成功开展虚拟筛选活动所需的几个步骤，从靶点选择到后筛选应用。这一分析还辅以一小部分重要的虚拟筛选成功案例。
