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Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories.
Jeremy R. Ash
Denis Fourches
Published in:
J. Chem. Inf. Model. (2017)
Keyphrases
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molecular dynamics
moving objects
molecular dynamics simulations
database systems
dynamic programming
scientific data
biological data
high performance computing
data generation