A biochemical property prediction system

Computational prediction of pharmacokinetic properties of drug candidates has become an integral tool in development of new drugs. The BioPPSy package assembles a set of tools and databases for predicting the physical properties of small molecules. The program determines the correlation between a given property and a collection of molecular and structural descriptors using a training set of molecules. The models generated by this analysis can then be used to predict the properties of compounds during the development of new and novel drugs. The program and its databases are all open-source.