CDD to attend Drug Discovery Chemistry Conference in San Diego in April 2014
CDD will be attending the Drug Discovery Chemistry Conference in San Diego between April 23rd & 25th, 2014.
CDD’s Scientific Relations Consultant, Dr. Adam Kallel, is scheduled to present a poster at the Drug Discovery Chemistry Conference in San Diego between April 23rd & 25th. Dr. Kallel’s poster is titled “Leveraging CDD Vault®’s Kinome Data to Build Predictive Models of Kinase Activity”.
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Title: Leveraging CDD Vault®’s Kinome Data to Build Predictive Models of Kinase Activity
Abstract: CDD Vault™ contains hand curated data for over 500 kinases. A random selection of 9 of these kinases were selected and Bayesian binary QSAR models were constructed for each of these kinases. The average accuracy on active compounds was 62.7%. The average accuracy on inactive compounds was 94.2%. The p-values for these models ranged from e-8 to e-52 indicating high significance. We conclude that it is possible to develop a “kinase fingerprint” that is rapidly calculated for compounds registered into CDD Vault™ either for characterization or cross-reactivity checking purposes; however, due to lack of sufficient compounds, some models can be over determined and should be exclude from predictive modeling.
Author: Dr. Adam Kallel, Scientific Relations Consultant, Collaborative Drug Discovery