Accurate pKa prediction and automaticstructure modification is critical for many computational chemistrymethods which are strongly dependent on the tautomerization andprotonation state of the structures, including docking, bindingaffinity estimation, QSAR and ADME modelling, and metabolismprediction.MoKa implements a novel approach for in-silico computation ofpKa values; trained using a very diverse set of more than 25000 pKavalues, it provides accurate and fast calculations using analgorithm based on descriptors derived from GRID molecularinteraction fields.

MetaSite is a computational procedure that predicts metabolictransformations related to cytochrome and flavin-containingmonooxygenase mediated reactions in phase I metabolism. TheMetaSite algorithm is unique in being the only software that is nottraining set dependent, and therefore exhibits improved predictiveperformance for novel pharmaceutical compounds.

Accurate pKa prediction and automaticstructuremodification is critical for many computational chemistrymethodswhich are strongly dependent on the tautomerization andprotonationstate of the structures, including docking, bindingaffinityestimation, QSAR and ADME modelling, andmetabolismprediction.MoKa implements a novel approach for in-silico computation ofpKavalues; trained using a very diverse set of more than 25000pKavalues, it provides accurate and fast calculations usinganalgorithm based on descriptors derived from GRIDmolecularinteraction fields.