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ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation.
Gregory W. Kyro
Anton Morgunov
Rafael I. Brent
Victor S. Batista
Published in:
J. Chem. Inf. Model. (2024)
Keyphrases
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active learning
three dimensional
high level
drug discovery
protein structure prediction
molecular structures
training data
pairwise
protein sequences
computational biology
drug design