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

Shun Liu; Jianchao Zhou; Ziyan Feng; Jiawen Zhang; Shuang Li; Zilong Jin; Chenfei Zhang; Shiliang Li; Gaoqi He; Honglin Li

doi:10.1093/bioinformatics/btac615

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

Shun Liu
, Jianchao Zhou
, Ziyan Feng
, Jiawen Zhang
, Shuang Li
, Zilong Jin
, Chenfei Zhang
, Shiliang Li
, Gaoqi He^*
, Honglin Li^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

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.

Original language	English
Pages (from-to)	4953-4955
Number of pages	3
Journal	Bioinformatics
Volume	38
Issue number	21
DOIs	https://doi.org/10.1093/bioinformatics/btac615
State	Published - 1 Nov 2022

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10.1093/bioinformatics/btac615

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

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.",

author = "Shun Liu and Jianchao Zhou and Ziyan Feng and Jiawen Zhang and Shuang Li and Zilong Jin and Chenfei Zhang and Shiliang Li and Gaoqi He and Honglin Li",

year = "2022",

month = nov,

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doi = "10.1093/bioinformatics/btac615",

language = "英语",

volume = "38",

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T2 - bringing virtual reality into pharmacophore-based virtual screening with interactive exploration and realistic visualization

AU - Liu, Shun

AU - Zhou, Jianchao

AU - Feng, Ziyan

AU - Zhang, Jiawen

AU - Li, Shuang

AU - Jin, Zilong

AU - Zhang, Chenfei

AU - Li, Shiliang

AU - He, Gaoqi

AU - Li, Honglin

PY - 2022/11/1

Y1 - 2022/11/1

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/85141004555

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DO - 10.1093/bioinformatics/btac615

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SN - 1367-4803

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SP - 4953

EP - 4955

JO - Bioinformatics

JF - Bioinformatics

IS - 21

ER -

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

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