VR+药效团:一种交互可视的虚拟筛选系统  

VR + Pharmacophore: An Interactive and Visual Virtual Screening System

作　　者：何高奇[1,2] 龚博杰 陈诚 郁明强 卢兴见 李洪林 HE Gaoq;GONG Bojie;CHEN Cheng;YU Mmgqiang;LU Xingjian;LI Honglin(Department of Computer Science and Engineering,East China University of Science and Technology,Shanghai 200237,China;Shanghai Key Laboratory of New Drug Design,Shanghai 200237,China;Smart City Collaborative Innovation Center,Shanghai Jiao Tong University,Shanghai 200240,China)

机构地区：[1]华东理工大学计算机科学与工程系,上海200237 [2]上海市新药设计重点实验室,上海200237 [3]上海交通大学智慧城市协同创新中心,上海200240

出　　处：《郑州大学学报（工学版）》2018年第5期28-32,共5页Journal of Zhengzhou University（Engineering Science）

基　　金：国家重点研发计划资助项目(2016YFA0502300);国家自然科学基金资助项目(61602175)

摘　　要：基于药效团的虚拟筛选技术比传统筛选技术具有更高的准确率、更快的计算速度和更低的研究成本.但分子的微观性和结构复杂性对用户的空间感知和数据分析能力提出了挑战.本文将虚拟现实和药效团计算技术相结合,基于Unity3D引擎和HTC Vive设备,设计实现了一个交互可视的虚拟筛选系统,主要功能包括分子解析和绘制、药效团计算、基于HTC Vive的可视交互.实验表明,本文提出的交互可视虚拟筛选系统能够为药效团的设计分析带来新的视角,增强药物设计研究者的交互体验.Pharmacophore-based virtual screening technology had higher accuracy, faster computing speed and lower research costs than the traditional screening technology. However, the microcosmic and structural com- plexity of the molecule posed challenges to the user＇s spatial perception and data analysis capabilities. In this paper, the virtual reality and pharmacophore computing technology were combined design to interactive visual virtual screening system based on Unity3D engine and HTC Vive device. The main functions of the system in- cluded molecular analysis and rendering, pharmacophore calculation, visual interaction based on HTC Vive. Experiments showed that the interactive visual virtual screening system proposed in this paper could bring a new perspective for the design of pharmacophore and enhance the interaction experience of drug design re- searchers.

关 键 词：虚拟现实 UNITY3D 药效团 虚拟筛选 人机交互 

分 类 号：TP319[自动化与计算机技术—计算机软件与理论]