3 years ago

Cover Feature: Discovery of CDK8/CycC Ligands with a New Virtual Screening Tool (ChemMedChem 1/2019)

Wei Chen, Xiaodong Ren, Chia-en A. Chang

Abstract

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).

Publisher URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/cmdc.201800801

DOI: 10.1002/cmdc.201800801

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