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Cover Feature: Discovery of CDK8/CycC Ligands with a New Virtual Screening Tool (ChemMedChem 1/2019)
Author(s) -
Chen Wei,
Ren Xiaodong,
Chang Chiaen A.
Publication year - 2019
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.201800801
Subject(s) - cover (algebra) , virtual screening , cyclin dependent kinase 8 , chemistry , feature (linguistics) , computer science , computational biology , drug discovery , superposition principle , ligand (biochemistry) , combinatorial chemistry , physics , biochemistry , engineering , biology , mechanical engineering , notch signaling pathway , receptor , linguistics , philosophy , quantum mechanics
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).