Round 0 An initial attempt by a single OSM contributor to develop a pharmacophore model was based around the known PfATP4 active compounds from the MMV Malaria Box . By using Discovery Studio from Accelrys (now BIOVIA) to screen 28 active compounds with the Common Feature Pharmacophore Generation protocol, 10 four-feature models were produced. These were then narrowed down based on poses and score to one model that was developed further (Fig. ). The 28 active compounds were mapped to the model and a shape feature was created (Fig. ). It was thought that this could give a general idea of the shape of the active site (Fig. ). Exclusion features were next added in areas where high scoring, inactive ligands penetrated outside of the shape figure. Unfortunately, when this model was applied in 2014 to a set of compounds that were evaluated for their ability to dysregulate ion homeostasis, the predictions were found to correlate poorly with the experimental potency results (Fig. ).