机构

• 上海药物研究所 [12]

采集方式

• OAI收割 [12]

内容类型

• 期刊论文 [12]

发表日期

• 2024 [1]
• 2023 [4]
• 2022 [7]

学科主题

筛选

浏览/检索结果: 共12条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择提交时间升序提交时间降序发表日期升序发表日期降序题名升序题名降序作者升序作者降序 D3Rings: A Fast and Accurate Method for Ring System Identification and Deep Generation of Drug-Like Cyclic Compounds 期刊论文  OAI收割 JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2024, 卷号: 64, 期号: 3, 页码: 724-736 作者:  Ma, Minfei;  Zhang, Xinben;  Zhou, Liping;  Han, Zijian;  Shi, Yulong   |  收藏  |  浏览/下载：18/0  |  提交时间：2024/03/13 Discovery of zolinium TSG1180 as a novel agonist of transgelin-2 for treating asthma 期刊论文  OAI收割 Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie, 2023, 卷号: 167, 页码: 115556 作者:  Yuan, Hong-Kai;  Li, Bo;  Wu, Leyun;  Wang, Xue-Ling;  Lv, Zhi-Ying   |  收藏  |  浏览/下载：6/0  |  提交时间：2024/03/26 Active learning  Consensus labelling  Eye irritation  Serious eye damage  Structural alerts   D3CARP: a comprehensive platform with multiple-conformation based docking, ligand similarity search and deep learning approaches for target prediction and virtual screening 期刊论文  OAI收割 COMPUTERS IN BIOLOGY AND MEDICINE, 2023, 卷号: 164, 页码: 8 作者:  Shi, Yulong;  Zhang, Xinben;  Yang, Yanqing;  Cai, Tingting;  Peng, Cheng   |  收藏  |  浏览/下载：21/0  |  提交时间：2023/10/17 Target prediction  Virtual screening  Molecular docking  Ligand similarity search  Deep learning   Preferred microenvironments of halogen bonds and hydrogen bonds revealed using statistics and QM/MM calculation studies 期刊论文  OAI收割 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 卷号: 25, 期号: 26, 页码: 17692-17699 作者:  Zhou, Liping;  Li, Jintian;  Shi, Yulong;  Wu, Leyun;  Zhu, Weiliang   |  收藏  |  浏览/下载：21/0  |  提交时间：2023/10/17 Molecular dynamics study on the behavior and binding mechanism of target protein Transgelin-2 with its agonist TSG12 for anti-asthma drug discovery 期刊论文  OAI收割 COMPUTERS IN BIOLOGY AND MEDICINE, 2023, 卷号: 153, 页码: 7 作者:  Wu, Leyun;  Wang, Guangpu;  Zhou, Liping;  Mo, Mengxia;  Shi, Yulong   |  收藏  |  浏览/下载：15/0  |  提交时间：2023/04/10 Pharmaceutical sciences  Molecular dynamics simulation  Free energy calculation  Asthma  Target protein  Transgelin-2  Agonist   Exploring the Binding Affinity and Mechanism between ACE2 and the Trimers of Delta and Omicron Spike Proteins by Molecular Dynamics Simulation and Bioassay 期刊论文  OAI收割 JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2022, 页码: 11 作者:  Zhou, Liping;  Liu, Tingting;  Mo, Mengxia;  Shi, Yulong;  Wu, Leyun   |  收藏  |  浏览/下载：22/0  |  提交时间：2022/11/11 Conserved protein targets for developing pan-coronavirus drugs based on sequence and 3D structure similarity analyses 期刊论文  OAI收割 COMPUTERS IN BIOLOGY AND MEDICINE, 2022, 卷号: 145, 页码: 105455 作者:  Ma, Minfei;  Yang, Yanqing;  Wu, Leyun;  Zhou, Liping;  Shi, Yulong   |  收藏  |  浏览/下载：8/0  |  提交时间：2024/03/21 Pharmaceutical informatics  Drug design  Target discovery  Medicinal chemistry  Broad-spectrum drugs   D3AI-CoV: a deep learning platform for predicting drug targets and for virtual screening against COVID-19 期刊论文  OAI收割 BRIEFINGS IN BIOINFORMATICS, 2022, 页码: 16 作者:  Yang, Yanqing;  Zhou, Deshan;  Zhang, Xinben;  Shi, Yulong   |  收藏  |  浏览/下载：35/0  |  提交时间：2022/06/15 D3AI-CoV  COVID-19  deep learning  target prediction  virtual screening   Replica Exchange Molecular Dynamics 期刊论文  OAI收割 PROGRESS IN CHEMISTRY, 2022, 卷号: 34, 期号: 2, 页码: 384-396 作者:  Peng, Cheng;  Wu, Leyun;  Xu, Zhijian;  Zhu, Weiliang   |  收藏  |  浏览/下载：13/0  |  提交时间：2022/08/16 replica exchange molecular dynamics  variation  sampling efficiency  number of replica  conformational change   Predicting spike protein NTD mutations of SARS-CoV-2 causing immune evasion by molecular dynamics simulations 期刊论文  OAI收割 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 卷号: 24, 期号: 5, 页码: 3410-3419 作者:  Zhou, Liping;  Wu, Leyun;  Peng, Cheng;  Yang, Yanqing;  Shi, Yulong   |  收藏  |  浏览/下载：25/0  |  提交时间：2022/06/15