Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations.
Wei ChenDi CuiSteven V. JeromeMayako MichinoEelke B. LenselinkDavid J. HugginsAlexandre BeautraitJeremie VendomeRobert AbelRichard A. FriesnerLingle WangPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- virtual screening
- free energy
- drug discovery
- similarity searching
- belief propagation
- discovery process
- high throughput
- competitive learning
- fixed point
- upper bound
- binding sites
- knowledge discovery
- scoring function
- approximate inference
- posterior distribution
- neural network
- graphical models
- similarity search
- chemical compounds
- data mining
- biological data
- systems biology
- metric space
- graph cuts
- data analysis