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One factor that is often overlooked when building a predictive model is the impact of the experimental error on the performance of the ..read more
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One of the most effective ways of understanding structure-activity relationships (SAR) is by comparing pairs of compounds which differ by a ..read more
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Yesterday I posted this tweet, which seemed to resonate with quite a few people.  Ok, at least it got more likes than my tweets usually ..read more
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In this post, I'll talk about how we can use FAISS, an Open Source Library from Facebook, to cluster a large set of chemical structures ..read more
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In Cheminformatics, we frequently run into situations where we want to compare more than two datasets.  When comparing multiple datasets ..read more
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In Cheminformatics, we often deal with distributions.  We may want to look at the distributions of biological activity in one or more ..read more
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In Cheminformatics, we frequently run into situations where we want to select a subset from a larger set of molecules.  K-means clustering ..read more
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I'd like to use this post to provide a few suggestions for those writing papers that report the performance of predictive models.  This ..read more
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It has never been my intent to use this blog as a personal soapbox, but I feel the need to respond to a recent article on AI in drug ..read more
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As I've said before, my goal is not to use this blog as a soapbox.  I prefer to talk about code, but I thought I should respond to Peter ..read more

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