机构

• 上海药物研究所 [9]
• 昆明植物研究所 [1]

采集方式

• OAI收割 [10]

内容类型

• 期刊论文 [10]

发表日期

• 2024 [1]
• 2022 [1]
• 2021 [1]
• 2015 [1]
• 2013 [5]
• 2006 [1]
• 更多

学科主题

筛选

浏览/检索结果: 共10条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择题名升序题名降序提交时间升序提交时间降序作者升序作者降序发表日期升序发表日期降序 Interaction-Based Inductive Bias in Graph Neural Networks: Enhancing Protein-Ligand Binding Affinity Predictions From 3D Structures 期刊论文  OAI收割 IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE, 2024, 卷号: 46, 期号: 12, 页码: 8191-8208 作者:  Yang, Ziduo;  Zhong, Weihe;  Lv, Qiujie;  Dong, Tiejun;  Chen, Guanxing   |  收藏  |  浏览/下载：9/0  |  提交时间：2025/01/14 Proteins  Programmable logic arrays  Three-dimensional displays  Predictive models  Graph neural networks  Data models  Convolution  Protein-ligand binding affinity  graph neural networks  inductive bias  drug-target interaction  structure-based virtual screening   Deffini: A family-specific deep neural network model for structure-based virtual screening 期刊论文  OAI收割 COMPUTERS IN BIOLOGY AND MEDICINE, 2022, 卷号: 151, 页码: 8 作者:  Zhou, Dixin;  Liu, Fei;  Zheng, Yiwen;  Hu, Liangjian;  Huang, Tao   |  收藏  |  浏览/下载：18/0  |  提交时间：2023/04/10 Virtual screening  Protein family -specific model  Structure -based  Convolutional neural network  Drug discovery   Structure-Based Virtual Screening and Identification of Potential Inhibitors of SARS-CoV-2 S-RBD and ACE2 Interaction 期刊论文  OAI收割 FRONTIERS IN CHEMISTRY, 2021, 卷号: 9, 页码: 12 作者:  Xiong, Jiacheng;  Xiang, Yusen;  Huang, Ziming;  Liu, Xiaohong;  Wang, Mengge   |  收藏  |  浏览/下载：81/0  |  提交时间：2021/12/01 SARS-CoV-2  angiotensin-converting enzyme 2 (ACE2)  spike protein receptor-binding domain (S-RBD)  structure-based virtual screening  protein-protein interaction (PPI) inhibitors   Skp1 in lung cancer: clinical significance and therapeutic efficacy of its small molecule inhibitors 期刊论文  OAI收割 ONCOTARGET, 2015, 卷号: 6, 期号: 33, 页码: 34953-34967 作者:  Liu,Yong-Qiang;  Wang,Xiao-Lu;  Cheng,Xin;  Lu,Yong-Zhi;  Wang,Gui-Zhen 收藏  |  浏览/下载：40/0  |  提交时间：2016/01/19 Skp1  lung cancer  structure-based high-throughput virtual screening  inhibitors  6-O-angeloylplenolin   Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening 期刊论文  OAI收割 INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2013, 卷号: 14, 期号: 11, 页码: 22845-22856 作者:  Li, Jing;  Liu, Xian;  Li, Shanshan;  Wang, Yulan;  Zhou, Nannan   |  收藏  |  浏览/下载：24/0  |  提交时间：2019/01/08 hepatitis C virus (HCV)  NS3  NS4A serine protease  structure-based drug design (SBDD)  virtual screening   Microsecond molecular dynamics simulation of A beta(42) and identification of a novel dual inhibitor of A beta(42) aggregation and BACE1 activity 期刊论文  OAI收割 ACTA PHARMACOLOGICA SINICA, 2013, 卷号: 34, 期号: 9, 页码: 1243-1250 作者:  Wang, Yuan-yuan;  Li, Li;  Chen, Tian-tian;  Chen, Wu-yan;  Xu, Ye-chun   |  收藏  |  浏览/下载：27/0  |  提交时间：2019/01/08 amyloid beta-peptide (A beta)  beta-secretase  Alzheimer's disease (AD)  dual inhibitor  structure-based virtual screening  molecular dynamics (MD) simulation   Virtual Screening and Structure-Based Discovery of Indole Acylguanidines as Potent beta-secretase (BACE1) Inhibitors 期刊论文  OAI收割 MOLECULES, 2013, 卷号: 18, 期号: 5, 页码: 5706-5722 作者:  Zou, Yiquan;  Li, Li;  Chen, Wuyan;  Chen, Tiantian;  Ma, Lanping   |  收藏  |  浏览/下载：28/0  |  提交时间：2019/01/08 virtual screening  docking  structure-based lead design  crystal structure  indole acylguanidine   microsecondmoleculardynamicssimulationofa42andidentificationofanoveldualinhibitorofa42aggregationandbace1activity 期刊论文  OAI收割 actapharmacologicasinica, 2013, 卷号: 34, 期号: 9, 页码: 1243 作者:  Wang Yuanyuan;  Li Li;  Chen Tiantian;  Chen Wuyan;  Xu Yechun   |  收藏  |  浏览/下载：9/0  |  提交时间：2020/07/01 amyloid β-peptide (Aβ)  β-secretase  Alzheimer’s disease (AD)  dual inhibitor  structure-based virtual screening  molecular dynamics (MD) simulation   Microsecond molecular dynamics simulation of Aβ_(42) and identification of a novel dual inhibitor of Aβ_(42) aggregation and BACE1 activity 期刊论文  OAI收割 Acta Pharmacologica Sinica, 2013, 卷号: 34, 期号: 9, 页码: 1243 作者:  Wang Yuanyuan;  Li Li;  Chen Tiantian;  Chen Wuyan;  Xu Yechun   |  收藏  |  浏览/下载：19/0  |  提交时间：2020/12/24 amyloid β-peptide (Aβ)  β-secretase  Alzheimer’s disease (AD)  dual inhibitor  structure-based virtual screening  molecular dynamics (MD) simulation   designsynthesisandantitumorevaluationofanewseriesofnsubstitutedthioureaderivatives 期刊论文  OAI收割 actapharmacologicasinica, 2006, 卷号: 27, 期号: 9, 页码: 1259 作者:  Bing Xiong;  Xishan Xiong;  Hong Liu;  Xiaomin Luo;  Hualiang Jiang   |  收藏  |  浏览/下载：14/0  |  提交时间：2020/07/01 EPIDERMAL-GROWTH-FACTOR  TYROSINE KINASE INHIBITORS  STRUCTURE-BASED DISCOVERY  FACTOR RECEPTOR EGFR  IRREVERSIBLE INHIBITORS  CHEMICAL INHIBITORS  BINDING-SITE  PROTEIN  DOMAIN  DOCKING  N-substituted-thiourea derivatives  anti-tumor  SPAC1  tyrosine kinase inhibitor  virtual screening