Ontology highlight
ABSTRACT:
SUBMITTER: Nnadi CI
PROVIDER: S-EPMC6179444 | biostudies-literature | 2018 Feb
REPOSITORIES: biostudies-literature
Nnadi Chimno I CI Jenkins Meredith L ML Gentile Daniel R DR Bateman Leslie A LA Zaidman Daniel D Balius Trent E TE Nomura Daniel K DK Burke John E JE Shokat Kevan M KM London Nir N
Journal of chemical information and modeling 20180131 2
The success of targeted covalent inhibitors in the global pharmaceutical industry has led to a resurgence of covalent drug discovery. However, covalent inhibitor design for flexible binding sites remains a difficult task due to a lack of methodological development. Here, we compared covalent docking to empirical electrophile screening against the highly dynamic target K-Ras<sup>G12C</sup>. While the overall hit rate of both methods was comparable, we were able to rapidly progress a docking hit t ...[more]