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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:
J. Chem. Inf. Model. (2022)
Keyphrases
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design space
virtual screening
search space
chemical structures
similarity searching
drug discovery
design process
design space exploration
design tools
search algorithm
scoring function
high throughput
case study
data mining techniques
software engineering
nearest neighbor
pattern recognition
similarity measure