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Molecular Dynamics and Machine Learning Give Insights on the Flexibility-Activity Relationships in Tyrosine Kinome.
Sarmistha Majumdar
Francesco Di Palma
Francesca Spyrakis
Sergio Decherchi
Andrea Cavalli
Published in:
J. Chem. Inf. Model. (2023)
Keyphrases
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molecular dynamics
machine learning
scientific data
data mining
molecular dynamics simulations
active learning
artificial intelligence
protein folding
learning algorithm
high performance computing
computer vision
machine learning methods
data generation
distributed systems
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