Panel of Bayesian screening for BIA 10-2474

The around town in drug discovery right this moment seems to be focused on BIA 10-2474, which my frequent collaborator Sean Ekins has weighed in on at the Collaborative Chemistry blog. In a spur of the moment effort to see if we could use some of our work-in-progress technologies to learn something about what’s going on, we ran it through a series of 1800 Bayesian models that we extracted from ChEMBL. For a detailed view, check out this link on molmatinf.com. The file is close to 20MB, so be patient if you’re on a slow connection. Continue reading

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Composite Bayesian models: latest open source project

TOCMy latest publication has just come out as early access in Journal of Chemical Information & Modeling, entitled “Open Source Bayesian Models: 3. Composite Models for Prediction of Binned Responses“. This is an extension of previous work on the Bayesian/fingerprint theme, and in the interim while waiting for peer review, we have some additional developments to share. Continue reading