机构

• 上海药物研究所 [104]
• 昆明植物研究所 [11]
• 计算技术研究所 [4]
• 上海生物化学与细胞生... [3]
• 金属研究所 [2]
• 过程工程研究所 [2]
• 更多

采集方式

• OAI收割 [132]
• iSwitch采集 [1]

内容类型

• 期刊论文 [132]
• 会议论文 [1]

发表日期

• 2023 [6]
• 2022 [10]
• 2021 [15]
• 2020 [7]
• 2019 [9]
• 2018 [11]
• 更多

学科主题

• Chemistry [4]
• Pharmacolo... [4]
• Biochemist... [2]
• Biochemist... [1]
• Biotechnol... [1]
• Chemistry,... [1]
• 更多

筛选

浏览/检索结果: 共133条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择提交时间升序提交时间降序发表日期升序发表日期降序题名升序题名降序作者升序作者降序 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：25/0  |  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：8/0  |  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：11/0  |  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：21/0  |  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：8/0  |  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：7/0  |  提交时间：2023/10/17 PI3K alpha inhibitors  Virtual screening  Structure optimization   MolFilterGAN: a progressively augmented generative adversarial network for triaging AI-designed molecules 期刊论文  OAI收割 JOURNAL OF CHEMINFORMATICS, 2023, 卷号: 15, 期号: 1, 页码: 42 作者:  Liu, Xiaohong;  Zhang, Wei;  Tong, Xiaochu;  Zhong, Feisheng   |  收藏  |  浏览/下载：4/0  |  提交时间：2024/03/27 De novo molecule design  Generative models  Deep learning  Virtual screening  Compound quality control   Learning with uncertainty to accelerate the discovery of histone lysine-specific demethylase 1A (KDM1A/LSD1) inhibitors 期刊论文  OAI收割 BRIEFINGS IN BIOINFORMATICS, 2022, 页码: 14 作者:  Wang, Dong;  Wu, Zhenxing;  Shen, Chao;  Bao, Lingjie;  Luo, Hao   |  收藏  |  浏览/下载：26/0  |  提交时间：2023/04/10 uncertainty estimation  graph neural network  KDM1A  LSD1 inhibitors  upper confidence bound method  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：9/0  |  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：7/0  |  提交时间：2023/07/12 Native like protein-ligand  Drug virtual screening  ResNet  Deep learning  Human pancreatic alpha amylase inhibitor