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浏览/检索结果: 共108条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择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作者升序作者降序 Dynamic-GLEP: a dynamics-informed deep learning framework for ligand efficacy prediction in representative Class A GPCRs 期刊论文  OAI收割 BRIEFINGS IN BIOINFORMATICS, 2026, 卷号: 27, 期号: 1, 页码: 15 作者:  Chen, Zhiyi;  Hao, Yongxin;  Su, Yuhong;  Agren, Hans;  Chen, Mingan   |  收藏  |  浏览/下载：1/0  |  提交时间：2026/04/01 GPCR ligand efficacy  molecular dynamics  conformational ensembles  deep learning  structure-based drug design  transfer learning   Structure-Based Development of Ultra-Broad-Spectrum 3C-Like Protease Inhibitors 期刊论文  OAI收割 ADVANCED SCIENCE, 2025, 页码: 17 作者:  Su, Haixia;  Nie, Tianqing;  Chen, Guofeng;  Xiong, Muya;  Zhang, Yumin   |  收藏  |  浏览/下载：3/0  |  提交时间：2026/01/29 3C-like protease  conservation analysis of the binding pocket  co-crystal structure  structure-based drug design  ultra-broad-spectrum inhibitors   An update for AlphaFold3 versus experimental structures: assessing the precision of small molecule binding in GPCRs 期刊论文  OAI收割 ACTA PHARMACOLOGICA SINICA, 2025, 页码: 10 作者:  Shen, Shi-yi;  Li, Jun-rui;  Wang, Yu-song;  Li, Shao-ning;  Xu, H. Eric   |  收藏  |  浏览/下载：4/0  |  提交时间：2025/09/09 GPCR  AlphaFold3  experimental structures  global receptor architecture  orthosteric binding pockets  allosteric modulator  structure-based drug design   AlphaFold3 versus experimental structures: assessment of the accuracy in ligand-bound G protein-coupled receptors 期刊论文  OAI收割 ACTA PHARMACOLOGICA SINICA, 2024, 页码: 12 作者:  He, Xin-heng;  Li, Jun-rui;  Shen, Shi-yi;  Xu, H. Eric   |  收藏  |  浏览/下载：58/0  |  提交时间：2025/01/14 AlphaFold  structure-based drug design  artificial intelligence  GPCR  structural biology   Synchrotron Radiation: A Key Tool for Drug Discovery 期刊论文  OAI收割 BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2024, 卷号: 114, 页码: 10 作者:  Li, Fengcheng;  Liu, Runze;  Li, Wenjun;  Xie, Mingyuan;  Qin, Song   |  收藏  |  浏览/下载：44/0  |  提交时间：2024/12/06 Synchrotron radiation  Drug discovery  Protein crystals  Structure determination  Ligand screening   Synchrotron Radiation: A Key Tool for Drug Discovery 期刊论文  OAI收割 BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2024, 卷号: 114, 页码: 10 作者:  Li, Fengcheng;  Liu, Runze;  Li, Wenjun;  Xie, Mingyuan;  Qin, Song   |  收藏  |  浏览/下载：65/0  |  提交时间：2024/12/06 Synchrotron radiation  Drug discovery  Protein crystals  Structure determination  Ligand screening   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：58/0  |  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   Discovery of a 1,6-naphthyridin-4-one-based AXL inhibitor with improved pharmacokinetics and enhanced in vivo antitumor efficacy 期刊论文  OAI收割 EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2024, 卷号: 265, 页码: 17 作者:  Lan, Yaohan;  Peng, Xia;  Ji, Yinchun;  Su, Yi;  Duan, Wenhu   |  收藏  |  浏览/下载：85/0  |  提交时间：2024/02/27 AXL inhibitor  In vivo antitumor efficacy  6-Naphthyridin-4-one derivatives  Scaffold hopping  Structure-based drug design   Structure-based development of potent and selective type-II kinase inhibitors of RIPK1 期刊论文  OAI收割 ACTA PHARMACEUTICA SINICA B, 2024, 卷号: 14, 期号: 1, 页码: 319-334 作者:  Qin, Ying;  Li, Dekang;  Qi, Chunting   |  收藏  |  浏览/下载：76/0  |  提交时间：2024/03/06 RIPK1  Necroptosis  Type-II kinase inhibitors  Rational design  Lead optimization  Structure-activity relationship  Anti-inflammation  Preclinical drug discovery   Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors 期刊论文  OAI收割 EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2023, 卷号: 262, 页码: 14 作者:  Liu, Jiayuan;  Zhang, Xianglei;  Chen, Guofeng;  Shao, Qiang;  Zou, Yi   |  收藏  |  浏览/下载：80/0  |  提交时间：2024/01/16 Phosphodiesterase-4 (PDE4)  PDE5  Inhibitor  Drug repurposing  Crystal structure  Structure -guided optimization