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Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling.
Filipp Gusev
Evgeny Gutkin
Maria Kurnikova
Olexandr Isayev
Published in:
J. Chem. Inf. Model. (2023)
Keyphrases
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free energy
drug design
active learning
upper bound
machine learning
fixed point
drug discovery
neural network
data mining
feature selection
objective function
data analysis
semi supervised
protein structure prediction