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Self-focusing virtual screening with active design space pruning.
David E. Graff
Matteo Aldeghi
Joseph A. Morrone
Kirk E. Jordan
Edward O. Pyzer-Knapp
Connor W. Coley
Published in:
CoRR (2022)
Keyphrases
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design space
virtual screening
search space
chemical structures
drug discovery
similarity searching
design process
design space exploration
design tools
data sets
binding sites
objective function
image analysis
data mining tools