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

Abstract

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. VRPharmer is open-source software under the MIT license. The released version is available at https://github.com/VRPharmer/VRPharmer. Supplementary data are available at Bioinformatics online.