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Titel:

Identification of Highly Potent Protein Kinase C-Related Kinase 1 Inhibitors by Virtual Screening, Binding Free Energy Rescoring, and in vitro Testing

Dokumenttyp:
Zeitschriftenaufsatz
Autor(en):
Slynko, Inna; Schmidtkunz, Karin; Rumpf, Tobias; Klaeger, Susan; Heinzlmeir, Stephanie; Najar, Abdulkarim; Metzger, Eric; Kuster, Bernhard; Schüle, Roland; Jung, Manfred; Sippl, Wolfgang
Abstract:
Despite the considerable interest in protein kinase C-related kinase 1 (PRK1) as a target in cancer research, there is still a lack of PRK1 inhibitors with suitable selectivity profiles and physicochemical properties. To identify new PRK1 inhibitors we applied a virtual screening approach, which combines ensemble docking, minimization of the protein-ligand complex, binding free energy calculations, and application of quantitative structure-activity relationship (QSAR) models for predicting in vi...     »
Stichworte:
BayBioMS
Zeitschriftentitel:
ChemMedChem
Jahr:
2016
Band / Volume:
11
Heft / Issue:
18
Seitenangaben Beitrag:
2084-2094
Volltext / DOI:
doi:10.1002/cmdc.201600284
Verlag / Institution:
Wiley-Blackwell
E-ISSN:
1860-7179
Publikationsdatum:
29.07.2016
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