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Using PyMOL as a platform for computational drug design
Author(s) -
Yuan Shuguang,
Chan H.C. Stephen,
Hu Zhenquan
Publication year - 2017
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1298
Subject(s) - molecular graphics , python (programming language) , visualization , computer science , plug in , computer graphics , software , structural bioinformatics , graphics , tracing , computer graphics (images) , computational biology , chemistry , programming language , protein structure , data mining , biology , biochemistry
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 . WIREs Comput Mol Sci 2017, 7:e1298. doi: 10.1002/wcms.1298 This article is categorized under: Structure and Mechanism > Molecular Structures Computer and Information Science > Visualization Molecular and Statistical Mechanics > Molecular Mechanics