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Machine Learning Small Molecule Properties in Drug Discovery.
Nikolai Schapin
Maciej Majewski
Alejandro Varela-Rial
Carlos Arroniz
Gianni De Fabritiis
Published in:
CoRR (2023)
Keyphrases
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drug discovery
machine learning
pharmaceutical industry
chemical compounds
early stage
virtual screening
data mining
biological systems
scientific data
structural properties
knowledge discovery
computational biology
discovery process
feature selection
data sets
data integration
systems biology
learning algorithm