Model building, genetic algorithms and the SAR Table app

sartable_model1Recent efforts on the subject of model building are getting close to fruition. As mentioned a few months back when I presented a CINF webinar, the SAR Table app has a not-yet-released feature which allows the current set of structures and their activities (“responses”) to be packed off to a webservice, which proceeds to construct a model based on structural features, then predicts values for any structures that don’t have values for that particular property. Continue reading


2012 redux

Now that the Mayan calendar has flipped its highest bit, and as far as I can tell everything is still where it was the day before except for the afterparty mess, it’s as good a time as any to review what has happened over the last year as pertains to Molecular Materials Informatics and its relevant domain, namely the intersection of cheminformatics and mobile+cloud products. Continue reading