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Pushing the Boundaries of Molecular Representation for Drug Discovery with the Graph Attention Mechanism 期刊论文
JOURNAL OF MEDICINAL CHEMISTRY, 2020, 卷号: 63, 期号: 16, 页码: 8749-8760
作者:  Xiong, Zhaoping;  Wang, Dingyan;  Liu, Xiaohong;  Zhong, Feisheng;  Wan, Xiaozhe
收藏  |  浏览/下载:14/0  |  提交时间:2020/12/21
Revisiting Aldehyde Oxidase Mediated Metabolism in Drug-like Molecules: An Improved Computational Model 期刊论文
JOURNAL OF MEDICINAL CHEMISTRY, 2020, 卷号: 63, 期号: 12, 页码: 6523-6537
作者:  Zhao, Jihui;  Cui, Rongrong;  Wang, Lihao;  Chen, Yingjia;  Fu, Zunyun
收藏  |  浏览/下载:25/0  |  提交时间:2020/12/24
Bioactivity Prediction Based on Matched Molecular Pair and Matched Molecular Series Methods 期刊论文
CURRENT PHARMACEUTICAL DESIGN, 2020, 卷号: 26, 期号: 33, 页码: 4195-4205
作者:  Ding, Xiaoyu;  Cui, Chen;  Wang, Dingyan;  Zhao, Jihui;  Zheng, Mingyue
收藏  |  浏览/下载:14/0  |  提交时间:2020/12/21
Designing of novel ERR gamma inverse agonists by molecular modeling studies of docking and 3D-QSAR on hydroxytamoxifen derivatives 期刊论文
MEDICINAL CHEMISTRY RESEARCH, 2019, 卷号: 28, 期号: 10, 页码: 1661-1673
作者:  Li, Rui;  Du, Yongli;  Shen, Jingkang
收藏  |  浏览/下载:7/0  |  提交时间:2020/07/01
Molecular modelling studies on cinnoline-based BTK inhibitors using docking and structure-based 3D-QSAR 期刊论文
SAR AND QSAR IN ENVIRONMENTAL RESEARCH, 2018, 卷号: 29, 期号: 11, 页码: 847-873
作者:  Li, R.;  Du, Y.;  Shen, J.
收藏  |  浏览/下载:36/0  |  提交时间:2019/01/08
Molecular Modeling Studies on Carbazole Carboxamide Based BTK Inhibitors Using Docking and Structure-Based 3D-QSAR 期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2018, 卷号: 19, 期号: 4
作者:  Li, Rui;  Du, Yongli;  Gao, Zhipei;  Shen, Jingkang
收藏  |  浏览/下载:16/0  |  提交时间:2019/01/08
Integration of Receptor Tyrosine Kinases Determines Sensitivity to PI3K alpha-selective Inhibitors in Breast Cancer 期刊论文
THERANOSTICS, 2017, 卷号: 7, 期号: 4, 页码: 974-986
作者:  Xu, Yi-chao;  Wang, Xiang;  Chen, Yi;  Chen, Si-meng;  Yang, Xin-ying
收藏  |  浏览/下载:14/0  |  提交时间:2019/01/08
Design and prediction of new acetylcholinesterase inhibitor via quantitative structure activity relationship of huprines derivatives 期刊论文
ARCHIVES OF PHARMACAL RESEARCH, 2016, 卷号: 39, 期号: 5, 页码: 591-602
作者:  Zhang, Shuqun;  Hou, Bo;  Yang, Huaiyu;  Zuo, Zhili
收藏  |  浏览/下载:10/0  |  提交时间:2019/01/08
In silico ADME/T modelling for rational drug design 期刊论文
QUARTERLY REVIEWS OF BIOPHYSICS, 2015, 卷号: 48, 期号: 4, 页码: 488-515
作者:  Wang, Yulan;  Xing, Jing;  Xu, Yuan;  Zhou, Nannan;  Peng, Jianlong
收藏  |  浏览/下载:11/0  |  提交时间:2019/01/08
In Silico Estimation of Chemical Carcinogenicity with Binary and Ternary Classification Methods 期刊论文
MOLECULAR INFORMATICS, 2015, 卷号: 34, 期号: 4, 页码: 228-235
作者:  Li, Xiao;  Du, Zheng;  Wang, Jie;  Wu, Zengrui;  Li, Weihua
收藏  |  浏览/下载:22/0  |  提交时间:2019/01/08


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