An application of two MIFs-based tools (Volsurf+ and Pentacle) to binary QSAR: The case of a palinurin-related data set of non-ATP competitive Glycogen Synthase Kinase 3β (GSK-3β) inhibitors

► MIFs based descriptors can be applied to binary-QSAR to develop pharmakodinamic models. ► Binary activity does not require the use of GRIND but the simplest Volsurf+ method is sufficient to extract the most relevant information from the dataset. ► The combination of an accurate selection of descriptors and a suitable strategy in the developing and validation of the model permits to obtain reliable information. ► A binary-QSAR model of non-ATP competitive GSK-3β for inhibitors, an emergent target in AD therapy, was obtained.