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Improving binding mode and binding affinity predictions of docking by ligand-based search of protein conformations: evaluation in D3R grand challenge 2015.
Xianjin Xu
Chengfei Yan
Xiaoqin Zou
Published in:
J. Comput. Aided Mol. Des. (2017)
Keyphrases
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grand challenge
hiv protease
protein structure
coarse grained
dna binding
search space
protein folding
fine grained
protein structure prediction
amino acids
drug design
binding sites
search algorithm
drug discovery
protein protein
low energy
secondary structure
protein sequences
grand challenges
pairwise