Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors
Lindsey Burggraaff, Eelke B. Lenselink, Willem Jespers, Jesper van Engelen, Brandon J. Bongers, Marina Gorostiola González, Rongfang Liu, Holger H. Hoos, Herman van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen
Abstract
value of 5.1 for the most active compound. The experimental validation of inhibitors for RET strongly indicates that the multitarget workflow is able to detect novel inhibitors for kinases, and hence, this workflow can potentially be applied in polypharmacology modeling. We conclude that this approach can identify new chemical matter for existing targets. Moreover, this workflow can easily be applied to other targets as well.
Topics & Concepts
KinaseWorkflowContext (archaeology)Virtual screeningComputational biologyComputer scienceDrug discoveryChemistryBiologyBiochemistryPaleontologyDatabaseMelanoma and MAPK PathwaysComputational Drug Discovery MethodsSynthesis and biological activity