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General Purpose Structure-Based Drug Discovery Neural Network Score Functions with Human-Interpretable Pharmacophore Maps.
Benjamin P. Brown
Jeffrey L. Mendenhall
Alexander R. Geanes
Jens Meiler
Published in:
J. Chem. Inf. Model. (2021)
Keyphrases
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drug discovery
general purpose
neural network
chemical compounds
early stage
scientific data
discovery process
virtual screening
pharmaceutical industry
database systems
data mining
machine learning
information retrieval
biological systems