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Machine learning-based prediction of drug and ligand binding in BCL-2 variants through molecular dynamics.
John R. Hamre III
Dmitri K. Klimov
Matthew McCoy
Mohsin Saleet Jafri
Published in:
Comput. Biol. Medicine (2022)
Keyphrases
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molecular dynamics
drug design
machine learning
drug discovery
protein structure prediction
scientific data
protein folding
high performance computing
learning algorithm
protein protein interactions
virtual screening
molecular dynamics simulations
data analysis
wireless sensor networks
resource management