上海药物所开发抗新冠肺炎药物靶标预测及虚拟筛选网络应用平台(2)

D3Targets-2019-nCoV网站会在未来定期更新其靶标蛋白、蛋白质构象、可药性结合位点等数据，用户可免费访问D3Targets-2019-nCoV网站，注册并提交任务。截止2020年5月3日，该网站已有超过9000的浏览量，共计1400多个访客，分布于全球50多个国家和地区。

该项工作最早在今年2月11日发布于预印本网站ChemRxiv（https://doi.org/10.26434/chemrxiv.11831163.v1），并在近期正式发表于Acta Pharmaceutica Sinica B（DOI: 10.1016/j.apsb.2020.04.006），题为D3Targets-2019-nCoV: a webserver for predicting drug targets and for multi-target and multi-site based virtual screening against COVID-19。论文第一作者为中科院上海药物研究所研究生石禹龙，共同第一作者为张鑫贲、穆凯洁和彭诚，通讯作者为徐志建副研究员和朱维良研究员。

D3Targets-2019-nCoV网站地址：https://www.d3pharma.com/D3Targets-2019-nCoV/index.php

原文链接：https://doi.org/10.1016/j.apsb.2020.04.006

参考文献

1.Shi, Yulong; Zhang, Xinben; Mu, Kaijie; Peng, Cheng; Zhu, Zhengdan; Wang, Xiaoyu; Yang, Yanqing; Xu, Zhijian; Zhu, Weiliang, D3Targets-2019-nCoV: a webserver for predicting drug targets and for multi-target and multi-site based virtual screening against COVID-19. Acta Pharm. Sin. B 2020. DOI: https://doi.org/10.1016/j.apsb.2020.04.006

2.Wang, Jinan; Peng, Cheng; Yu, Yuqu; Chen, Zhaoqiang; Xu, Zhijian; Cai, Tingting; Shao, Qiang; Shi, Jiye; Zhu, Weiliang, Exploring Conformational Change of Adenylate Kinase by Replica Exchange Molecular Dynamic Simulation. Biophys. J. 2020, 118 (5), 1009-1018.

3.Chen, Zhaoqiang; Zhang, Xinben; Peng, Cheng; Wang, Jinan; Xu, Zhijian; Chen, Kaixian; Shi, Jiye; Zhu, Weiliang, D3Pockets: A Method and Web Server for Systematic Analysis of Protein Pocket Dynamics. J. Chem. Inf. Model. 2019, 59 (8), 3353-3358.

4.Wang, Jinan; Shao, Qiang; Xu, Zhijian; Liu, Yingtao; Yang, Zhuo; Cossins, Benjamin P.; Jiang, Hualiang; Chen, Kaixian; Shi, Jiye; Zhu, Weiliang, Exploring Transition Pathway and Free-Energy Profile of Large-Scale Protein Conformational Change by Combining Normal Mode Analysis and Umbrella Sampling Molecular Dynamics. J. Phys. Chem. B 2013, 118 (1), 134-143.

相关专题：聚焦新冠肺炎疫情

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