Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks.
Ryien HosseiniFilippo SiminiAustin ClydeArvind RamanathanPublished in: CoRR (2022)
Keyphrases
- drug discovery
- neural network
- chemical compounds
- pharmaceutical industry
- virtual screening
- early stage
- graph databases
- structured data
- biological systems
- scientific data
- discovery process
- graph data
- databases
- subcellular localization
- real world
- data mining
- systems biology
- data mining tools
- weighted graph
- graph mining
- connected components
- random walk