Pharmacology & ToxicologyDigital DiscoveryPeer-reviewed
SLAB: Simultaneous Labeling And Binding affinity prediction for protein-ligand structures
Aditya Ranganath, Hyojin Kim, Heesung Shim, Jonathan E. Allen
The paper introduces a joint regression and classification model to predict protein-ligand binding affinity and activity, improving accuracy using PDBbind and flavivirus protease datasets.
2 citations