What is it about?
We used a medicinal chemists scores of over 300 chemical probes to build machine learning models. We validated the models and compared to other metrics for scoring molecules.
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Why is it important?
To our knowledge this was the first time anyone has take this strategy and prospectively tested such models. We show that we can take a medicinal chemists decisions as an input alongside chemical structure and help prioritize other compounds. This could be useful for selecting chemical probes that are medicinal chemistry friendly.
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This page is a summary of: Computational Prediction and Validation of an Expert’s Evaluation of Chemical Probes, Journal of Chemical Information and Modeling, October 2014, American Chemical Society (ACS),
DOI: 10.1021/ci500445u.
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