Exploration of Chemical Space Guided by PixelCNN for Fragment-Based De Novo Drug Discovery.

Satoshi Noguchi Junya Inoue

Published in: J. Chem. Inf. Model. (2022)

Keyphrases

drug discovery
chemical compounds
mass spectrometry
virtual screening
discovery process
pharmaceutical industry
early stage
scientific data
data mining
low dimensional
systems biology
machine learning
similarity measure
binding sites
data mining tools