We aimed to develop and validate a new graph embedding algorithm for embedding drug-
disease-target networks to generate novel drug repurposing hypotheses. Our model …

Discovery of new pharmaceutical substances is currently boosted by the possibility of
utilization of the Synthetically Accessible Virtual Inventory (SAVI) library, which includes …

The protein kinase catalytic domain is one of the most abundant domains across all
branches of life. Although kinases share a common core function of phosphoryl-transfer …

The study of binding site similarities can be relevant to understand the interaction of different
drugs at several molecular targets. The increasing availability of protein crystal structures …

Background Since the structure of proteins is more conserved than the sequence, the
identification of conserved three-dimensional (3D) patterns among a set of proteins, can be …

The strategy of applying kinase inhibitors as effective therapeutic agents has achieved
unparalleled success in the past decade, while it is still a daunting challenge to develop …

The conserved GxGxxG motif of protein kinases forms a beta turn at the tip of the flexible
glycine‐rich loop and creates much of the ATP pocket binding surface. Notable exceptions …

Background The human kinome contains many important drug targets. It is well-known that
inhibitors of protein kinases bind with very different selectivity profiles. This is also the case …

Drug design of protein kinase inhibitors is now greatly enabled by thousands of publicly
available X-ray structures, extensive ligand binding data, and optimized scaffolds coming off …

L'introduction des inhibiteurs des protéines kinases (IPK) dans le traitement de la Leucémie
Myéloïde Chronique (LMC) a considérablement changé le paradigme de cette pathologie …