Cover Feature: Discovery of CDK8/CycC Ligands with a New Virtual Screening Tool (ChemMedChem 1/2019)
Wei Chen, Xiaodong Ren, Chia‐en A. Chang · ChemMedChem · 2019
The Cover Feature shows the discovery of a novel CDK8/CycC type-II ligand prospectively with a new virtual screening tool. This new tool takes advantage of new findings from thermodynamics analysis on the existing ligands of a target protein to perform the substructure-based database search. The search results are first screened by superposition and a single-point energy evaluation method, and then confirmed by a rigorous free-energy calculation method. This study focuses on the type-II ligands of CDK8/CycC, which are of particular interest because of their prolonged residence time. The cost-efficient tool identified a purchasable compound with a comparable binding affinity to reference ligands. More information can be found in the Full Paper by Chia-en A. Chang et al. on page 107 in Issue 1, 2019 (DOI: 10.1002/cmdc.201800559).