[1]何高奇,龚博杰,陈诚,等.VR+药效团：一种交互可视的虚拟筛选系统[J].郑州大学学报(工学版),2018,39(05):28-32.[doi:10.13705/j.issn.1671-6833.2018.05.001]
　He Gaoqi,Gong Bojie,Chen Cheng,et al.VR + Pharmacophore: an Interactive and Visual Virtual Screening System[J].Journal of Zhengzhou University (Engineering Science),2018,39(05):28-32.[doi:10.13705/j.issn.1671-6833.2018.05.001]
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VR+药效团：一种交互可视的虚拟筛选系统()
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《郑州大学学报(工学版)》[ISSN:1671-6833/CN:41-1339/T]

卷:
39
期数:
2018年05期
页码:
28-32
栏目:
出版日期:
2018-08-21

文章信息/Info

Title:
VR + Pharmacophore: an Interactive and Visual Virtual Screening System
作者:
何高奇; 龚博杰; 陈诚; 郁明强; 卢兴见; 李洪林
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.华东理工大学计算机科学与工程系,上海,200237;4.华东理工大学计算机科学与工程系,上海200237;5.上海交通大学智慧城市协同创新中心,上海200240
Author(s):
He Gaoqi1; Gong Bojie2; Chen Cheng2; Yu Mingqiang2; Lu Xingjian3; Li Honglin4
1. Department of Computer Science and Engineering, East China University of Science and Technology, Shanghai 200237; 2. Shanghai Key Laboratory of New Drug Design, Shanghai 200237; 3. Department of Computer Science and Engineering, East China University of Science and Technology, Shanghai, 200237; 4.  Smart City Collaborative Innovation Center, Shanghai Jiaotong University, Shanghai 200240 
关键词:
虚拟现实; Unity3D; 药效团; 虚拟筛选; 人机交互
Keywords:
Virtual Reality;  Unity3D;  Pharmacophore;  Virtual Screening;  Human-Computer Interaction
DOI:
10.13705/j.issn.1671-6833.2018.05.001
文献标志码:
A
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了新的视角，增强了药物设计研究者的交互体验。
Abstract:
Pharmscophore-based virtual screening technology had higher accuracy rate, faster calculation speed and lower research cost than traditional screening technology. However, the microscopic and struectural complexity of the molecule posed a challenge to the user’s spatial perception and data analysis capabilities. In this paper, the virtual reality and pharmacophore computing technologywere combined design to interactive visual virtual screening system based on Unity 3D engine and HTC Vive device. The main functions of the system included molecular analysis and rendering, pharmacophore calculation, visual interaction.based on HTC Vice. Experiments showed that the interactive visual virtual screening system proposed in this paper could bring a new perspective for the design of pharmacophor and enhance the interaction experience of drug design researchers. 

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更新日期/Last Update: 2018-08-22