Using PyMOL as a platform for computational drug design

doi:10.1002/wcms.1298

CORC > 合肥物质科学研究院 > 中国科学院合肥物质科学研究院 > 中科院强磁场科学中心

	Using PyMOL as a platform for computational drug design
	Yuan, Shuguang 1; Chan, H. C. Stephen 2; Hu, Zhenquan 3
刊名	WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
	2017-03-01
卷号	7 期号:2
DOI	10.1002/wcms.1298
文献子类	Article
英文摘要	PyMOL, a cross-platform molecular graphics tool, has been widely used for three-dimensional (3D) visualization of proteins, nucleic acids, small molecules, electron densities, surfaces, and trajectories. It is also capable of editing molecules, ray tracing, and making movies. This Python-based software, alongside many Python plugin tools, has been developed to enhance its utilities and facilitate the drug design in PyMOL. To gain an insightful view of useful drug design tools and their functions in PyMOL, we present an extensive discussion on various molecular modeling modules in PyMOL, covering those for visualization and analysis enhancement, protein-ligand modeling, molecular simulations, and drug screening. This review provides an excellent introduction to present 3D structures visualization and computational drug design in PyMOL. (C) 2017 John Wiley & Sons, Ltd
WOS关键词	PROTEIN-STRUCTURE ; METABOLISM PREDICTION ; HIGH-THROUGHPUT ; SIMULATIONS ; DOCKING ; PLUGIN ; SITE ; ALIGNMENTS ; GENERATION ; INHIBITOR
WOS研究方向	Chemistry ; Mathematical & Computational Biology
语种	英语
WOS记录号	WOS:000399013100006
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/33386]
专题	合肥物质科学研究院_中科院强磁场科学中心
作者单位	1.Ecole Polytech Fed Lausanne, Lab Phys Chem Polymers & Membranes, Lausanne, Switzerland 2.Univ Bradford, Fac Life Sci, Bradford, W Yorkshire, England 3.Chinese Acad Sci, High Magnet Field Lab, Hefei, Peoples R China
推荐引用方式 GB/T 7714	Yuan, Shuguang,Chan, H. C. Stephen,Hu, Zhenquan. Using PyMOL as a platform for computational drug design[J]. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE,2017,7(2).
APA	Yuan, Shuguang,Chan, H. C. Stephen,&Hu, Zhenquan.(2017).Using PyMOL as a platform for computational drug design.WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE,7(2).
MLA	Yuan, Shuguang,et al."Using PyMOL as a platform for computational drug design".WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 7.2(2017).