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Synergizing Chemical Structures and Bioassay Descriptions for Enhanced Molecular Property Prediction in Drug Discovery.
Maximilian G. Schuh
Davide Boldini
Stephan A. Sieber
Published in:
J. Chem. Inf. Model. (2024)
Keyphrases
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virtual screening
chemical structures
drug discovery
drug design
chemical compounds
similarity searching
early stage
biological systems
data mining
scoring function
discovery process
systems biology
similarity search
high throughput
binding sites
metric space
high dimensional