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A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery

机译：可扩展亲属和绝对绑定自由能预测的云计算平台：药物发现的新机遇和挑战

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Zhixiong Lin; Junjie Zou; Chunwang Peng; Shuai Liu; Zhipeng Li; Xiao Wan; Dong Fang; Jian Yin; Gianpaolo Gobbo; Yongpan Chen; Jian Ma; Shuhao Wen; Peiyu Zhang; Mingjun Yang;
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1. Accurate and Reliable Prediction of Relative Ligand Binding Potency In Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field [J] . Lingle Wang, Yujie Wu, Yuqing Deng, Journal of the American Chemical Society . 2015,第7期

机译：借助现代自由能计算方案和力场，准确准确地预测预期药物发现中的相对配体结合力
2. Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2 [J] . Christina Athanasiou, Sofia Vasilakaki, Dimitris Dellis, Journal of Computer-Aided Molecular Design . 2018,第1期

机译：使用基于物理的姿态预测和自由能扰动计算，以预测D3R大挑战2中FXR配体的结合姿势和相对结合亲和力
3. Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015 [J] . Deng Nanjie, Flynn William F., Xia Junchao, Journal of Computer-Aided Molecular Design . 2016,第9期

机译：用于蛋白质-配体结合的盲目预测的大规模自由能计算：2015 D3R挑战
4. Prediction of anti-EGFR drug resistance base on binding free energy and hydrogen bond analysis [C] . Zhou Weiqiang, Wang Debby D., Yan Hong, IEEE Symposium on Computational Intelligence in Bioinformatics and Computational Biology . 2013

机译：基于结合自由能和氢键分析的抗EGFR药物耐药性预测
5. Discovering Dengue Drugs-Together: Grid Scale Virtual Screening with Mean-Field Free Energy of Binding Rescoring [D] . Malmstrom, Robert Dean 2011

机译：一起发现登革热药物：结合均值场自由能的网格规模虚拟筛选
6. Large scale free energy calculations for blind predictions of protein–ligand binding: the D3R Grand Challenge 2015 [O] . Nanjie Deng, William F. Flynn, Junchao Xia, -1

机译：大规模自由能计算用于蛋白质-配体结合的盲目预测：2015年D3R大挑战
7. A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery [O] . Zhixiong Lin, Junjie Zou, Chunwang Peng, 2020

机译：可扩展亲属和绝对绑定自由能预测的云计算平台：药物发现的新机遇和挑战

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery

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