Discovery of allosteric SHP2 inhibitors through ensemble-based consensus molecular docking, endpoint and absolute binding free energy calculations.
Maryam JamaMarawan AhmedAnna JutlaCarson WiethanJitendra KumarTae Chul MoonFrederick WestMichael OverduinKhaled H. BarakatPublished in: Comput. Biol. Medicine (2023)
Keyphrases
- hiv protease
- free energy
- coarse grained
- linear support vector machines
- protein protein interactions
- belief propagation
- upper bound
- fixed point
- cluster ensemble
- competitive learning
- sequence analysis
- posterior distribution
- drug resistance
- approximate inference
- neural network
- graphical models
- latent variables
- stereo matching
- message passing
- post processing
- feature selection