Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery.
Tai-Sung LeeBryce K. AllenTimothy J. GieseZhenyu GuoPengfei LiCharles LinT. Dwight McGeeDavid A. PearlmanBrian K. RadakYujun TaoHsu-Chun TsaiHuafeng XuWoody ShermanDarrin M. YorkPublished in: J. Chem. Inf. Model. (2020)
Keyphrases
- free energy
- drug discovery
- belief propagation
- fixed point
- competitive learning
- upper bound
- pharmaceutical industry
- posterior distribution
- virtual screening
- early stage
- scientific data
- biological systems
- approximate inference
- systems biology
- discovery process
- data mining tools
- information retrieval
- dimensionality reduction
- feature selection