I’ve been wondering whether my Matched Series work falls under QSAR, as it does not use a numerical model nor does it make absolute activity predictions. Everything it does is based on relative activity/property orders. So perhaps this is not a Quantitative Structure-Activity Relationship, but rather a Qualitative Structure-Activity Relationship (let’s call it QualSAR for short). Is this a useful distinction? Are there additional areas of cheminformatics that would fall under this (MMPA springs to mind)?
But until the whole QualSAR field takes off as a separate discipline, I guess I’m going to continue to file my work under QSAR. Earlier this year, I was invited to contribute a brief description of the algorithm to the current UK-QSAR newsletter (direct link here).
And last week I presented the Matsy algorithm at UK-QSAR, hosted by Eli Lilly. Here’s the poster I presented, which summarises the recent paper and also has some additional examples of the sort of predictions generated (better quality PDF available here).