Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015.
Nan-Jie DengWilliam F. FlynnJunchao XiaR. S. K. VijayanBaofeng ZhangPeng HeAhmet MentesEmilio GallicchioRonald M. LevyPublished in: J. Comput. Aided Mol. Des. (2016)
Keyphrases
- grand challenge
- free energy
- drug design
- virtual screening
- belief propagation
- drug discovery
- upper bound
- fixed point
- competitive learning
- autonomous driving
- protein sequences
- posterior distribution
- protein structure prediction
- protein structure
- similarity measure
- amino acids
- high throughput
- generative model
- probability distribution