FitScore: a fast machine learning-based score for 3D virtual screening enrichment.

Daniel K. Gehlhaar Daniel J. Mermelstein

Published in: J. Comput. Aided Mol. Des. (2024)

Keyphrases

machine learning
virtual screening
scoring function
chemical structures
drug discovery
learning algorithm
similarity searching
data mining
binding sites
high throughput
machine learning methods
supervised learning
decision trees
model selection
knowledge discovery
pairwise
optimal assignment
data sets