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Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling in Drug Discovery.
Yunchao Liu
Yu Wang
Oanh Vu
Rocco Moretti
Bobby Bodenheimer
Jens Meiler
Tyler Derr
Published in:
AAAI (2023)
Keyphrases
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quantitative structure activity
drug discovery
neural network
drug design
biological systems
early stage
virtual screening
graph theory
systems biology
data mining
scientific data
random walk
connected components
data mining tools
high throughput
discovery process
database
bayesian networks
databases