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A New Method for Navigating Optimal Direction for Pulling Ligand from Binding Pocket: Application to Ranking Binding Affinity by Steered Molecular Dynamics.
Quan Van Vuong
Tin Trung Nguyen
Mai Suan Li
Published in:
J. Chem. Inf. Model. (2015)
Keyphrases
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pairwise
dynamic programming
active learning
theoretical analysis
finite element
molecular dynamics