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Combining Machine Learning and Molecular Dynamics to Predict P-Glycoprotein Substrates.
Carmen Esposito
Shuzhe Wang
Udo E. W. Lange
Frank Oellien
Sereina Riniker
Published in:
J. Chem. Inf. Model. (2020)
Keyphrases
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molecular dynamics
machine learning
high performance computing
machine learning methods
scientific data
data mining
molecular dynamics simulations
databases
artificial intelligence
protein folding
active learning
management system
data generation
fluid flow