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Stereochemically-aware bioactivity descriptors for uncharacterized chemical compounds.
Arnau Comajuncosa-Creus
Aksel Lenes
Miguel Sánchez-Palomino
Dylan Dalton
Patrick Aloy
Published in:
J. Cheminformatics (2024)
Keyphrases
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chemical compounds
drug discovery
early stage
systems biology
structural features
feature vectors
scientific data
discovery process
visual features
graph databases
graph kernels