SAR by Rgroup decomposition

This workflow showcases a simple way to use Rgroup decomposition for SAR analysis.

Once R-groups are obtained for several sites on the Scaffold, molecular properties like logP, TPSA, number of heavy/hetero-atoms, various kinds of ring counts are calculated.

While medicinal chemistry purists may decry calculating properties for fragments/R-groups, correlating these at each site with Ki (or activity) shows up interesting trends.

It's immediately apparent if increasing logP at a given site increases Ki. i.e It's positive correlation which is not desirable, since Ki should decrease. Similarly using heavy or light groups, RIng types, aromaticity and it's relation to Ki also shows up, hopefully guiding next iterations.