MOL ECULAR PR OPERTIES O PTIMIZATION PROJECT

DISCON

Program DISCON predestines for estimation of pKa values. Prediction of pKa values for new compounds is based on the search of the nearest neihbour in the database of pKa values. The current version of database contains the information about acid-base properties of 2 471 chemicals and 296 drugs. Results of calculations include the number of atom sphere where nearest neighbour are found, the number of found neighbours, minimal and maximal pKa values for neighbours, dispersion of determination and predicted pKa value.