Empowering AlphaFold2 for protein conformation selective drug discovery with AlphaFold2-RAVE

Xinyu Gu, Akashnathan Aranganathan, Pratyush Tiwary

Small molecule drug design hinges on obtaining co-crystallized ligand-protein structures. Despite AlphaFold2's strides in protein native structure prediction, its focus on apo stru…