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浏览/检索结果: 共139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 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：7/0  |  提交时间：2025/04/01 p53 Y220C  Covalent stabilizer  Virtual screening  Molecular dynamics  DNA binding  Structure-activity relationship  Cancer therapy   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：7/0  |  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   In silico Exploration of Inhibition Mechanism of Lianhua Qingwen Formula (LQF) Interaction on SARS-CoV-2 Mpro 期刊论文  OAI收割 CHEMICAL RESEARCH IN CHINESE UNIVERSITIES, 2024, 页码: 13 作者:  Xue, Xiaolong;  Wang, Xin;  Ye, Chenghao;  Gao, Meina;  Li, Peng   |  收藏  |  浏览/下载：18/0  |  提交时间：2024/10/21 SARS-CoV-2 Mpro inhibitor  Lianhua Qingwen Formula (LQF)  Virtual screening  S1 ' subsite  SARS-CoV Mpro inhibitor   AI-Powered Mining of Highly Customized and Superior ESIPT-Based Fluorescent Probes 期刊论文  OAI收割 ADVANCED SCIENCE, 2024, 页码: 12 作者:  Huang, Wenzhi;  Huang, Shuai;  Fang, Yanpeng;  Zhu, Tianyu;  Chu, Feiyi   |  收藏  |  浏览/下载：7/0  |  提交时间：2024/08/22 artificial intelligence  ESIPT  fluorescent probe  machine learning  virtual screening   Discovery of hematopoietic progenitor kinase 1 inhibitors using machine learning-based screening and free energy perturbation 期刊论文  OAI收割 JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2024, 页码: 13 作者:  Feng, Dazhi;  Liu, Bo;  Chen, Zhiwei;  Xu, Jinyi;  Geng, Meiyu   |  收藏  |  浏览/下载：46/0  |  提交时间：2024/02/27 HPK1 inhibitor  machine learning  virtual screening  free energy perturbation  structural modification   Discovery of novel cGAS inhibitors based on natural flavonoids 期刊论文  OAI收割 BIOORGANIC CHEMISTRY, 2023, 卷号: 140, 页码: 14 作者:  Li, Jiameng;  Xiong, Muya;  Liu, Jiayuan;  Zhang, Fengping;  Li, Minjun   |  收藏  |  浏览/下载：14/0  |  提交时间：2023/12/08 Cyclic GMP-AMP synthase  Inhibitor  Flavonoids  Crystal structure  Virtual screening   Identification of 3H-benzo[b] [1,4] diazepine derivatives as PPAR alpha agonists by in silico studies and biochemical evaluation 期刊论文  OAI收割 JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023, 页码: 16 作者:  Li, Yue;  Lv, Mengjia;  Shen, Meiling;  Gu, Xi;  Zhang, Li   |  收藏  |  浏览/下载：18/0  |  提交时间：2023/10/17 NAFLD  PPAR alpha agonist  virtual screening  biochemical evaluation   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：37/0  |  提交时间：2023/10/17 Target prediction  Virtual screening  Molecular docking  Ligand similarity search  Deep learning   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   Discovery of 4-oxo-4,5-dihydropyrazolo[1,5-a]quinoxaline-7-carboxamide derivatives as PI3K alpha inhibitors via virtual screening and docking-based structure optimization 期刊论文  OAI收割 BIOORGANIC & MEDICINAL CHEMISTRY, 2023, 卷号: 86, 页码: 15 作者:  Gu, Dongyan;  Zhang, Mengmeng;  Cai, Lvtao;  Wang, Chang;  Zhou, Yu -Bo   |  收藏  |  浏览/下载：18/0  |  提交时间：2023/10/17 PI3K alpha inhibitors  Virtual screening  Structure optimization