Identifying Dual Kinase Inhibitors
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Case Study 06
Developing Dual Kinase Inhibitors
Regression and classification models built from ChEMBL data were used to screen more than 5 million commercially available molecules and identify the top 100 for each dual-activity pairing among four kinases.
Challenge
The client was interested in developing dual kinase inhibitors involving four kinases of interest. The focus was dual activity across pairings of those four kinases.
What We Did
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1
Prepared kinase datasets
CPI prepared datasets for the four kinases using data from ChEMBL.
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2
Built and validated predictive models
Generated and validated regression and classification models.
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3
Screened commercial molecules
Screened more than 5 million commercially available molecules to identify the top 100 for each dual-activity pairing among the four kinases.