
A powerful web app to help drug designers accurately predict the pKa value of titratable residues
December 5, 2023, Baltimore, MD – ComputChem, an Early Charm company that develops computational chemistry software for drug design, has just launched its first product, iTitrate.
iTitrate is a web app that accurately predicts the pKa values of titratable residues by simulating an acid-base titration experiment. It computationally allows a protein to adjust its protonation and conformational states to solution pH. This state-of-the-art approach has been rigorously validated through references available on the ComputChem website.