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- W2908692241 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)." @default.
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- W2908692241 date "2019-01-08" @default.
- W2908692241 modified "2023-09-24" @default.
- W2908692241 title "Cover Feature: Discovery of CDK8/CycC Ligands with a New Virtual Screening Tool (ChemMedChem 1/2019)" @default.
- W2908692241 doi "https://doi.org/10.1002/cmdc.201800801" @default.
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