机构

• 上海药物研究所 [13]
• 昆明植物研究所 [4]
• 软件研究所 [4]
• 计算技术研究所 [2]
• 长春光学精密机械与物... [2]
• 化学研究所 [1]
• 更多

采集方式

• OAI收割 [30]

内容类型

• 期刊论文 [25]
• 会议论文 [5]

发表日期

• 2025 [2]
• 2022 [1]
• 2021 [3]
• 2020 [2]
• 2019 [2]
• 2018 [5]
• 更多

学科主题

• Computer S... [1]
• 物理化学 [1]

筛选

浏览/检索结果: 共30条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择作者升序作者降序发表日期升序发表日期降序题名升序题名降序提交时间升序提交时间降序 Discovery of novel covalent stabilizers for p53 Y220C using structure-based drug discovery methods 期刊论文  OAI收割 MOLECULAR DIVERSITY, 2025, 页码: 14 作者:  Wen, Yiming;  Xu, Peijia;  Chen, Yijie;  Meng, Jingyi;  Zheng, Mingyue   |  收藏  |  浏览/下载：56/0  |  提交时间：2025/04/01 p53 Y220C  Covalent stabilizer  Virtual screening  Molecular dynamics  DNA binding  Structure-activity relationship  Cancer therapy   Drug Target Investigation of N-p-Coumaroyl-N'-Caffeoylputrescine, a Naturally-Occurring Alkaloid Derived from Saxifraga tangutica 期刊论文  OAI收割 ANTIOXIDANTS, 2025, 卷号: 14, 期号: 1 作者:  Liu, Chuang;  Dang, Jun;  Wu, Minchen   |  收藏  |  浏览/下载：14/0  |  提交时间：2025/11/27 Saxifraga tangutica  N-p-coumaroyl-N'-caffeoylputrescine  drug affinity responsive target stability  reverse virtual docking  molecular dynamics simulation   Identification of PRMT5 inhibitors with novel scaffold structures through virtual screening and biological evaluations 期刊论文  OAI收割 JOURNAL OF MOLECULAR MODELING, 2022, 卷号: 28, 期号: 7, 页码: 184 作者:  Zhang, Qian;  Zhang, Lun;  Jin, Jia;  Fan, Yaohua;  Wang, Xiaoguang   |  收藏  |  浏览/下载：59/0  |  提交时间：2024/03/21 PRMT5  Small-molecule inhibitors  Virtual screening  Molecular docking  Molecular dynamics simulations   An Integrated Deep Learning and Molecular Dynamics Simulation-Based Screening Pipeline Identifies Inhibitors of a New Cancer Drug Target TIPE2 期刊论文  OAI收割 FRONTIERS IN PHARMACOLOGY, 2021, 卷号: 12, 页码: 13 作者:  Zhang, Haiping;  Li, Junxin;  Saravanan, Konda Mani;  Wu, Hao;  Wang, Zhichao   |  收藏  |  浏览/下载：64/0  |  提交时间：2022/06/21 TIPE2  UM-164  virtual screening  deep learning  molecular dynamics simulation   Discovery of 2-(5-(quinolin-6-yl)-1,3,4-oxadiazol-2-yl)acetamide derivatives as novel PI3K alpha inhibitors via docking-based virtual screening 期刊论文  OAI收割 BIOORGANIC & MEDICINAL CHEMISTRY, 2021, 卷号: 29, 页码: 9 作者:  Gu, Dongyan;  Cheng, Gang;  Zhang, Mengmeng;  Zhou, Yu-Bo;  Li, Jia   |  收藏  |  浏览/下载：47/0  |  提交时间：2021/05/24 PI3K alpha inhibitors  Virtual screening  2-(5-(quinolin-6-yl)-1,3,4 oxadiazol-2-yl)acetamide  Molecular dynamics   Discovery of novel modulators targeting human TRPC5: Docking-based virtual screening, molecular dynamics simulation and binding af fi nity predication 期刊论文  OAI收割 JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2021, 卷号: 102, 页码: 107795 作者:  Liu,Bin;  Zhang,Wei;  Guo,Sheng;  Zuo,Zhili   |  收藏  |  浏览/下载：84/0  |  提交时间：2022/04/02 hTRPC5  Homology modeling  Molecular docking  Molecular dynamics simulation  Virtual screening  INHIBITOR  CHANNELS  GROMACS  POTENT  AMBER  IDENTIFICATION  CONSTRAINTS  INTEGRATION  AMYGDALA   Discovery of a potent and selective adenylyl cyclase type 8 agonist by docking-based virtual screening 期刊论文  OAI收割 BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2020, 卷号: 30, 期号: 2, 页码: 7 作者:  Weng, Zhiying;  Xu, Guowei;  Chen, Dingyuan;  Yang, Yaqing;  Song, Gao   |  收藏  |  浏览/下载：66/0  |  提交时间：2020/03/18 Adenylyl cyclases  Homology modeling  Consensus scoring  Molecular dynamics simulation  Virtual screening  Biological evaluation   Identification and Assessments of Novel and Potent Small-Molecule Inhibitors of EED-EZH2 Interaction of Polycomb Repressive Complex 2 by Computational Methods and Biological Evaluations 期刊论文  OAI收割 CHEMICAL & PHARMACEUTICAL BULLETIN, 2020, 卷号: 68, 期号: 1, 页码: 58-63 作者:  Zhu, Kongkai;  Du, Daohai;  Yang, Rui;  Tao, Hongrui;  Zhang, Hua   |  收藏  |  浏览/下载：49/0  |  提交时间：2020/07/01 polycomb repressive complex 2  EZH2-EED interaction inhibitor  virtual screening  molecular dynamics simulation   Effective Virtual Screening Strategy toward heme-containing proteins: Identification of novel IDO1 inhibitors 期刊论文  OAI收割 EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2019, 卷号: 184, 页码: 23 作者:  Zou, Yi;  Hu, Yue;  Ge, Shushan;  Zheng, Yingbo;  Li, Yuezhen   |  收藏  |  浏览/下载：80/0  |  提交时间：2020/07/01 IDO1  Heme  T cell  Cancer immunotherapy  Virtual screening  Drug design  Molecular dynamics simulation   Discovery of New Selective Butyrylcholinesterase (BChE) Inhibitors with Anti-A beta Aggregation Activity: Structure-Based Virtual Screening, Hit Optimization and Biological Evaluation 期刊论文  OAI收割 MOLECULES, 2019, 卷号: 24, 期号: 14, 页码: 21 作者:     |  收藏  |  浏览/下载：48/0  |  提交时间：2020/07/01 selective BChE inhibitor  virtual screening  structural optimization  molecular dynamics  anti-A beta aggregation