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收藏A Multi-Objective Molecular Generation Method Based on Pareto Algorithm and Monte Carlo Tree Search基于Pareto算法和蒙特卡洛树搜索的多目标分子生成方法
Liu, YF; Zhu, YH; Wang, JK; Hu, RL; Shen, C; Qu, WL; Wang, G; Su, Q; Zhu, YC; Kang, Y; Pan, PC; Hsieh, CY; Hou, TJ
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收藏A Knowledge-Guided Graph Learning Approach Bridging Phenotype- and Target-Based Drug Discovery一种知识引导的图学习方法,连接表型-和靶点-导向的药物发现
Ye, Q; Zeng, YD; Jiang, LL; Kang, Y; Pan, PC; Chen, JM; Deng, YF; Zhao, HT; He, SB; Hou, TJ; Hsieh, CY
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收藏Discovery of N-(1,2,4-Thiadiazol-5-yl)benzo[b]oxepine-4-carboxamide Derivatives as Novel Antiresistance Androgen Receptor AntagonistsN-(1,2,4-噻二唑-5-基)苯并[b]氧杂环庚烷-4-甲酰胺衍生物作为新型抗耐药性雄激素受体拮抗剂的发现
Liao, Jianing; Liao, Jinbiao; Wang, Ying; Wang, Xinyue; Chai, Xin; Wang, Huating; Xu, Lei; Shan, Luhu; Xu, Xiaohong; Fu, Weitao; Pan, Peichen; Sheng, Rong; Li, Dan
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收藏ADMET evaluation in drug discovery: 21. Application and industrial validation of machine learning algorithms for Caco-2 permeability prediction药物发现中的ADMET评价: 21。机器学习算法在Caco-2渗透率预测中的应用及工业验证
Wang, Dong; Jin, Jieyu; Shi, Guqin; Bao, Jingxiao; Wang, Zheng; Li, Shimeng; Pan, Peichen; Li, Dan; Kang, Yu; Hou, Tingjun
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收藏FragGen: towards 3D geometry reliable fragment-based molecular generation (vol 15, pg 19452, 2024)
Zhang, Odin; Huang, Yufei; Chen, Shicheng; Yu, Mengyao; Zhang, Xujun; Lin, Haitao; Zeng, Yundian; Wang, Mingyang; Wu, Zhenxing; Zhao, Huifeng; Zhang, Zaixi; Hua, Chenqing; Kang, Yu; Cui, Sunliang; Pan, Peichen; Hsieh, Chang-Yu; Hou, Tingjun
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收藏ClickGen: Directed exploration of synthesizable chemical space via modular reactions and reinforcement learning
Wang, Mingyang; Li, Shuai; Wang, Jike; Zhang, Odin; Du, Hongyan; Jiang, Dejun; Wu, Zhenxing; Deng, Yafeng; Kang, Yu; Pan, Peichen; Li, Dan; Wang, Xiaorui; Yao, Xiaojun; Hou, Tingjun; Hsieh, Chang-Yu
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收藏Discovery of 5-Nitro-N-(3-(trifluoromethyl)phenyl) Pyridin-2-amine as a Novel Pure Androgen Receptor Antagonist against Antiandrogen Resistance
Wang, Huating; Wang, Xuwen; Zhong, Haiyang; Cai, Lvtao; Fu, Weitao; Chai, Xin; Liao, Jianing; Sheng, Rong; Shan, Luhu; Xu, Xiaohong; Xu, Lei; Pan, Peichen; Hou, Tingjun; Li, Dan
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收藏CovalentInDB 2.0: an updated comprehensive database for structure-based and ligand-based covalent inhibitor design and screeningCovalentInDB 2.0: 基于结构和基于配体的共价抑制剂设计和筛选的更新综合数据库
Du, Hongyan; Zhang, Xujun; Wu, Zhenxing; Zhang, Odin; Gu, Shukai; Wang, Mingyang; Zhu, Feng; Li, Dan; Hou, Tingjun; Pan, Peichen
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