In preparation for our webinar next week, we at CDD have been busy investigating trends across CDD Public datasets. With data on more than two million compounds and unlimited capability for generating custom calculations, there has been no shortage of intriguing findings. For example, when experienced medicinal chemist Chris Lipinski suggested that there may be different thermodynamic contributions in compounds depending on the discovery technique, we came up with a new metric combining physical chemical properties, such as number of rotatable bonds and hydrogen bond donors, to define a simplistic estimate of enthalpy. Surprisingly, we found that this metric was strongly correlated with biological activity. In addition, Chemical Biology Professor Matt Soellner analyzed approved drugs and his own data to find intriguing trends between ratios of cellular and enzymatic activity and ligand efficiency of kinase inhibitors.
We will highlight these trends and discuss their implications at the upcoming webinar – we hope you’ll join us! Register here.
Are your compounds biased by your discovery techniques?
Wed, Oct 22 from 2pm ET, 11am PT, 6pm GMT
Beyond these individual trends, what we have learned is that CDD Vault’s vast trove of public data as well as your own private data and the new CDD Visualization module are a powerful combination for driving drug discovery projects forward. To unlock the full potential, we’re looking to the CDD community. Share with us your experiences and hunches for data analysis. What do you think are the best metrics? Do you have ideas about useful metrics that you would like to test in the CDD Vault? We’d love to collaborate with you! Email us at [email protected].
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This blog is authored by members of the CDD Vault community. CDD Vault is a hosted drug discovery informatics platform that securely manages both private and external biological and chemical data. It provides core functionality including chemical registration, structure activity relationship, chemical inventory, and electronic lab notebook capabilities!
CDD Vault: Drug Discovery Informatics your whole project team will embrace!