New approach for selecting building blocks from reagent set #RDKit #memo #cheminformatics

At hit to lead(H2L) stage in drug discovery projects, some attractive scaffolds are indentfied and explore SAR activity. And efficient method to select R-Groups from reagent list is requred as cheminformatics / CADD tasks. Selection requirements are variable, for example to get diversity, to keep exit vector and to get novelity etc. It depends on

Predict pKa value with ML&QM #memo #cheminformatics #RDKit

pKa value is one of the important parameter in drug design. It’s describes basicity and acidity of molecules. So there are lots of tools to predict pKa value such as ACD lab, Marvin etc. Compared to commercial packages there are few solutions in open science field. Paul Crodrowski’s group disclosed code for pKa prediction on