The development of intelligent methods capable of predicting protein-ligand binding sites has become a popular research field. Recently, deep learning based methods have been proposed as a promising ...

We have applied our prediction method, which is based on the replica-exchange umbrella sampling for protein–ligand binding structures, to two kinase systems (p38 and JNK3) with two different ligand ...

The prediction of precise protein-ligand binding activities can accelerate drug discovery by virtual screening-a computational technique that predicts whether a small molecule ligand is able to bind ...

Photopharmacology offers powerful opportunities to control protein signaling using photoresponsive ligands. Despite the vast potential of photoswitchable ligands for spatiotemporal target protein ...

The SAIR database is designed to help scientists train AI models to better predict protein-ligand binding affinities for drug discovery.