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收藏Dynamic-GLEP: a dynamics-informed deep learning framework for ligand efficacy prediction in representative Class A GPCRs动态-GLEP:一种用于代表性A类GPCR配体效能预测的动力学信息深度学习框架
Chen, Zhiyi; Hao, Yongxin; Su, Yuhong; Agren, Hans; Chen, Mingan; Fan, Zhehuan; Cao, Duanhua; Xiong, Jiacheng; Zhang, Wei; Liu, Jin; Li, Xutong; Zheng, Mingyue; Cheng, Xi; Wang, Dingyan; Teng, Dan
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收藏Prediction of Solvate Based on Graph Attention Network
Sun, Shihui; Wang, Jian-Rong; Tang, Lei; Fan, Zhehuan; Li, Xutong; Huang, Zifu; Han, Weizhong; Wang, Qinggong; Yu, Jie; Xie, Zhiyin; Yang, Wenzhi; Yang, Zeen; Zheng, Mingyue; Wang, Dingyan; Mei, Xuefeng; Luo, Xiaomin
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收藏Highly accurate carbohydrate-binding site prediction with DeepGlycanSite使用DeepGlycanSite进行高度准确的碳水化合物结合位点预测
He, Xinheng; Zhao, Lifen; Tian, Yinping; Li, Rui; Chu, Qinyu; Gu, Zhiyong; Zheng, Mingyue; Wang, Yusong; Li, Shaoning; Jiang, Hualiang; Jiang, Yi; Wen, Liuqing; Wang, Dingyan; Cheng, Xi
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收藏Reducing overconfident errors in molecular property classification using Posterior Network
Fan, Zhehuan; Yu, Jie; Zhang, Xiang; Chen, Yijie; Sun, Shihui; Zhang, Yuanyuan; Chen, Mingan; Xiao, Fu; Wu, Wenyong; Li, Xutong; Zheng, Mingyue; Luo, Xiaomin; Wang, Dingyan
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收藏Application of ensemble learning for predicting GABAA receptor agonists
Xiao, Fu; Ding, Xiaoyu; Shi, Yan; Wang, Dingyan; Wang, Yitian; Cui, Chen; Zhu, Tingfei; Chen, Kaixian; Xiang, Ping; Luo, Xiaomin
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收藏KinomeMETA: meta-learning enhanced kinome-wide polypharmacology profiling
Ren, Qun; Qu, Ning; Sun, Jingjing; Zhou, Jingyi; Liu, Jin; Ni, Lin; Tong, Xiaochu; Zhang, Zimei; Kong, Xiangtai; Wen, Yiming; Wang, Yitian; Wang, Dingyan; Luo, Xiaomin; Zhang, Sulin; Zheng, Mingyue; Li, Xutong
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收藏Computing the relative binding affinity of ligands based on a pairwise binding comparison network
Yu, Jie; Li, Zhaojun; Chen, Geng; Kong, Xiangtai; Hu, Jie; Wang, Dingyan; Cao, Duanhua; Li, Yanbei; Huo, Ruifeng; Wang, Gang; Liu, Xiaohong; Jiang, Hualiang; Li, Xutong; Luo, Xiaomin; Zheng, Mingyue
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收藏LogD7.4 prediction enhanced by transferring knowledge from chromatographic retention time, microscopic pKa and logP
Wang, Yitian; Xiong, Jiacheng; Xiao, Fu; Zhang, Wei; Cheng, Kaiyang; Rao, Jingxin; Niu, Buying; Tong, Xiaochu; Qu, Ning; Zhang, Runze; Wang, Dingyan; Chen, Kaixian; Li, Xutong; Zheng, Mingyue
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收藏Learning protein fitness landscapes with deep mutational scanning data from multiple sources
Chen, Lin; Zhang, Zehong; Li, Zhenghao; Li, Rui; Huo, Ruifeng; Chen, Lifan; Wang, Dingyan; Luo, Xiaomin; Chen, Kaixian; Liao, Cangsong; Zheng, Mingyue
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收藏Tora3D: an autoregressive torsion angle prediction model for molecular 3D conformation generation
Zhang, Zimei; Wang, Gang; Li, Rui; Ni, Lin; Zhang, RunZe; Cheng, Kaiyang; Ren, Qun; Kong, Xiangtai; Ni, Shengkun; Tong, Xiaochu; Luo, Li; Wang, Dingyan; Lu, Xiaojie; Zheng, Mingyue; Li, Xutong
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收藏High-performance epoxy vitrimer with superior self-healing, shape-memory, flame retardancy, and antibacterial properties based on multifunctional curing agent基于多功能固化剂的高性能环氧玻璃化物,具有优异的自修复、形状记忆、阻燃和抗菌性能
Peng, Jingying; Xie, Shuyi; Liu, Tao; Wang, Dingyan; Ou, Rongxian; Guo, Chuigen; Wang, Qingwen; Liu, Zhenzhen
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收藏Blood-brain barrier penetration prediction enhanced by uncertainty estimation通过不确定性估计增强的血脑屏障穿透预测
Tong, Xiaochu; Wang, Dingyan; Ding, Xiaoyu; Tan, Xiaoqin; Ren, Qun; Chen, Geng; Rong, Yu; Xu, Tingyang; Huang, Junzhou; Jiang, Hualiang; Zheng, Mingyue; Li, Xutong
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