机构

• 上海药物研究所 [26]
• 计算技术研究所 [2]
• 化学研究所 [1]
• 过程工程研究所 [1]
• 中国科学院大学 [1]

采集方式

• OAI收割 [30]
• iSwitch采集 [1]

内容类型

• 期刊论文 [31]

发表日期

• 2024 [1]
• 2023 [1]
• 2022 [3]
• 2021 [2]
• 2020 [1]
• 2019 [3]
• 更多

学科主题

• Chemistry [3]
• Pharmacolo... [3]
• Biochemist... [1]

筛选

浏览/检索结果: 共31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   MEDIATE-Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions 期刊论文  OAI收割 EXPERT OPINION ON DRUG DISCOVERY, 2023, 页码: 13 作者:  Vistoli, Giulio;  Manelfi, Candida;  Talarico, Carmine;  Fava, Anna;  Warshel, Arieh   |  收藏  |  浏览/下载：13/0  |  提交时间：2023/10/17 Collaborative computing  virtual screening  docking simulations  drug repurposing  SARS-CoV-2  artificial intelligence   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：19/0  |  提交时间：2023/04/10 Virtual screening  Protein family -specific model  Structure -based  Convolutional neural network  Drug discovery   DeepBindBC: A practical deep learning method for identifying native-like protein-ligand complexes in virtual screening 期刊论文  OAI收割 METHODS, 2022, 卷号: 205, 页码: 247-262 作者:  Zhang, Haiping;  Zhang, Tingting;  Saravanan, Konda Mani;  Liao, Linbu;  Wu, Hao   |  收藏  |  浏览/下载：17/0  |  提交时间：2023/07/12 Native like protein-ligand  Drug virtual screening  ResNet  Deep learning  Human pancreatic alpha amylase inhibitor   Validation of Deep Learning-Based DFCNN in Extremely Large-Scale Virtual Screening and Application in Trypsin I Protease Inhibitor Discovery 期刊论文  OAI收割 FRONTIERS IN MOLECULAR BIOSCIENCES, 2022, 卷号: 9, 页码: 15 作者:  Zhang, Haiping;  Lin, Xiao;  Wei, Yanjie;  Zhang, Huiling;  Liao, Linbu   |  收藏  |  浏览/下载：21/0  |  提交时间：2022/12/07 extremely large-scale virtual screening  deep learning  DFCNN  Trypsin I Protease  de novo drug screening   Discovery of Novel Allosteric Modulators Targeting an Extra-Helical Binding Site of GLP-1R Using Structure- and Ligand-Based Virtual Screening 期刊论文  OAI收割 BIOMOLECULES, 2021, 卷号: 11, 期号: 7, 页码: 14 作者:  Zhou, Qingtong;  Guo, Wanjing;  Dai, Antao;  Cai, Xiaoqing;  Vass, Marton   |  收藏  |  浏览/下载：47/0  |  提交时间：2021/08/17 GLP-1R  virtual screening  allosteric modulator  drug discovery  molecular docking   IDOS: Improved D3DOCK on Spark 期刊论文  OAI收割 BIOINFORMATICS RESEARCH AND APPLICATIONS, ISBRA 2021, 2021, 卷号: 13064, 页码: 436-447 作者:  Cui, Yonghui;  Xu, Zhijian;  Peng, Shaoliang   |  收藏  |  浏览/下载：71/0  |  提交时间：2024/03/21 Molecular docking  Virtual drug screening  Big data  Distributed computing  Spark   Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs 期刊论文  OAI收割 PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2020, 卷号: 117, 期号: 44, 页码: 27381-27387 作者:  Li, Zhe;  Li, Xin;  Huang, Yi-You;  Wu, Yaoxing;  Liu, Runduo   |  收藏  |  浏览/下载：96/0  |  提交时间：2020/12/24 virtual screening  SARS-CoV-2  drug repurposing  free energy perturbation  main protease   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：36/0  |  提交时间：2020/07/01 IDO1  Heme  T cell  Cancer immunotherapy  Virtual screening  Drug design  Molecular dynamics simulation   Improving the Virtual Screening Ability of Target-Specific Scoring Functions Using Deep Learning Methods 期刊论文  OAI收割 FRONTIERS IN PHARMACOLOGY, 2019, 卷号: 10, 页码: 11 作者:  Wang, Dingyan;  Cui, Chen;  Ding, Xiaoyu;  Xiong, Zhaoping;  Zheng, Mingyue   |  收藏  |  浏览/下载：19/0  |  提交时间：2020/07/01 virtual screening  target-specific scoring function  deep learning  drug discovery  DUD-E