VRPharmer: bringing virtual reality into pharmacophore-based virtual screening with interactive exploration and realistic visualization

• Published in: Bioinformatics (Oxford, England) Vol. 38; no. 21; pp. 4953 - 4955
• Main Authors: Liu, Shun, Zhou, Jianchao, Feng, Ziyan, Zhang, Jiawen, Li, Shuang, Jin, Zilong, Zhang, Chenfei, Li, Shiliang, He, Gaoqi, Li, Honglin
• Format: Journal Article
• Language: English
• Published: 31.10.2022
• ISSN: 1367-4803; 1367-4811
• DOI: 10.1093/bioinformatics/btac615

Abstract Summary Current pharmacophore-based virtual screening (VS) software has limited interactive capabilities and less intuitive screening processes. In this study, a novel tool named VRPharmer is proposed to perform the entire VS workflow in VR environments. VRPharmer enables users to interactively perceive computation processes and immersively observe molecular structures. Besides a typical screening mode (OPT mode), VRPharmer provides a unique interactive screening mode (SCORE mode) for freely exploring the optimal binding poses. Pharmacophore models are editable to study the impact of each feature and further refine the screening results. Moreover, molecular rendering algorithms are improved for precise representations. Availability and implementation VRPharmer is open-source software under the MIT license. The released version is available at https://github.com/VRPharmer/VRPharmer. Supplementary information Supplementary data are available at Bioinformatics online.