The built-in experimental pKa database was compiled by Tony Slater of pKaData Limited from a collection of IUPAC sources. Each measurement has been individually verified, curated, and assigned a metric of quality. There are more than 30,000 experiments across 12,000 molecules represented. The database is particularly relevant for medicinal chemistry due to the strong preponderance of room temperature aqueous measurements, the many molecules with multiple experimental records, and the presence of over three hundred different heterocycles.
In addition to the provided database, pKa Prospector provides the necessary tools to process and incorporate additional pKa measurements into the application. These measurements, whether from an internal database or external publication, are completely integrated into the search process and results viewer.
pKa Prospector uses a sophisticated, electronically-aware search method that can rapidly identify the most appropriate model compounds from the pool of experimental measurements. These high-quality search results, as opposed to a single context-free prediction from a trained model, provides the user with model compounds upon which to make pKa estimates based on the abundance or paucity of relevant primary data.