Identification of pan-kinase-family inhibitors using graph convolutional networks to reveal family-sensitive pre-moieties.

This study is the first to propose the PKFI sets, and our results point out and validate the power of GCN models in understanding the pre-moieties of PKFIs within and across different kinase families. Moreover, we highlight the discoverability of family-sensitive pre-moieties in PKFI identification and drug design.