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Decomposing compounds enables reconstruction of interaction fingerprints for structure-based drug screening.
Melissa F. Adasme
Sarah Naomi Bolz
Ali Al-Fatlawi
Michael Schroeder
Published in:
J. Cheminformatics (2022)
Keyphrases
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drug discovery
three dimensional
chemical compounds
experimental data
early stage
structural information
compressed sensing
neural network
user interaction
human computer interaction
reconstruction error
reconstruction process
pharmaceutical industry