Carbonic Anhydrase II Inhibitor RA1
Jiří Brynda, P. Rezacova, Magda Hořejší, Jindřich Fanfrlík · Worldwide Protein Data Bank · 2017
of 0.56-0.77 with the experimental inhibitory activities, benefiting from careful handling of both noncovalent interactions (e.g. charge transfer) and solvation. This proof-of-concept study of SQM/COSMO ranking for metalloprotein-ligand systems demonstrates its potential for hit-to-lead applications.