meyresearch/NN_DG

Repository for using Neural Networks for predicting binding affinities.

NN_DG

Repository for using Neural Networks for predicting binding affinities.

Data:

Covid moonshot dataset, for more infos see: postera.ai

ML affinity prediction models:

• GraphDTA, see also the paper

• Onionnet, see also the paper

• KDEEP, see paper

• GNN_DTI

Docking prediction models:

• Cresset's Flare
• OE Spruce (maybe)