Pitt William R, Calmiano Mark D, Kroeplien Boris, Taylor Richard D, Turner James P, King Michael A
Department of Medicinal Chemistry, UCB Pharma, Slough, UK.
Methods Mol Biol. 2013;1008:501-19. doi: 10.1007/978-1-62703-398-5_19.
Computational searches for novel ligands for a given protein binding site have become ubiquitous in the pharmaceutical industry, and are potentially equally useful in helping identify small-molecule tools for biology. Here we describe the steps needed to carry out a high-throughput docking (HTD) or three-dimensional (3D) pharmacophore virtual screen starting with a model of the target protein's structure. The advice given is, in most cases, software independent but some tips are provided which apply only to certain popular programs. Useful work can be carried out using free programs on a modest workstation. Of course, any resultant "hits" remain in the virtual world until they are experimentally tested.
在制药行业中，针对给定蛋白质结合位点进行新型配体的计算搜索已变得十分普遍，并且在帮助识别生物学小分子工具方面可能同样有用。在此，我们描述了从目标蛋白质结构模型开始进行高通量对接（HTD）或三维（3D）药效团虚拟筛选所需的步骤。在大多数情况下，给出的建议与软件无关，但也提供了一些仅适用于某些流行程序的提示。使用普通工作站上的免费程序就能开展有益的工作。当然，任何由此产生的“命中物”在经过实验测试之前都仍处于虚拟状态。
