Keynote I

This paper discusses about new approaches for protein function identification and ligand screening. To find a robust computational method it develops a ligand homology modeling approach and show that remotely related proteins identified by threading often share a common binding site occupied by chemically similar ligands. Itapply FINDSITELHM to the human kinome and construct structure models that are subsequently subjected to virtual screening against a library of more than 2 million compounds ranked by a hierarchical approach that combines ligand- and structure-based filters.