A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery.
Zhixiong LinJunjie ZouShuai LiuChunwang PengZhipeng LiXiao WanDong FangJian YinGianpaolo GobboYongpan ChenJian MaShuhao WenPeiyu ZhangMingjun YangPublished in: J. Chem. Inf. Model. (2021)
Keyphrases
- drug discovery
- free energy
- cloud computing platform
- upper bound
- belief propagation
- cloud computing
- fixed point
- early stage
- competitive learning
- scientific data
- discovery process
- biological systems
- data mining
- systems biology
- data mining tools
- knowledge discovery
- databases
- posterior distribution
- energy minimization
- feature selection