Login / Signup
RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design.
Cheng-Hao Liu
Maksym Korablyov
Stanislaw Jastrzebski
Pawel Wlodarczyk-Pruszynski
Yoshua Bengio
Marwin H. S. Segler
Published in:
CoRR (2020)
Keyphrases
</>
drug design
neural network
protein structure prediction
graph theory
random walk
protein protein interactions
quantitative structure activity
drug discovery
databases
social networks
feature selection
wireless networks
minimum spanning tree