Saturday, 25 October 2014, 02:35:24
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Curios-IT’s website will grow as we add more sparks, which are bits of info that are displayed at random in the right column of each page (e.g. if you refresh this page). Sparks often link to bigger sections Every now and then we expect to add sparks on interesting substructures, SAR-related topics, newly analysed databases, methodologies in AweSuM, and other curiosities. In time, we expect to ‘hide’ some diamonds of knowledge in our website, which you can find if you are curious enough (and/or if you collaborate with us).

 

Spark

To predict or not to predict?

A near-infinite number of endpoints are important before compounds can be released into the environment or market. To name a few: target affinity, solubility, stability and specificity. It is not always possible to build substructure-based models that are sufficiently predictive for each endpoint, but it is always possible to maximise the chemical knowledge that you extract from your data.

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