Rigorous Free Energy Simulations in Virtual Screening.
Zoe CourniaBryce K. AllenThijs BeumingDavid A. PearlmanBrian K. RadakWoody ShermanPublished in: J. Chem. Inf. Model. (2020)
Keyphrases
- free energy
- virtual screening
- drug discovery
- belief propagation
- similarity searching
- competitive learning
- upper bound
- fixed point
- posterior distribution
- approximate inference
- binding sites
- knowledge discovery
- graphical models
- high throughput
- scoring function
- energy minimization
- neural network
- graph cuts
- dynamic programming