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This is the wiki about the predictive modelling done on Open Source Malaria Series 4.

Based on inherited information for Series 4 and follow-up studies, it is suspected that the mechanism of action for the Series 4 triazolopyrazines is via inhibition of the malaria parasites ability to regulate its intracellular Na⁺ concentration using a P-type Na⁺-ATPase transporter (PfATP4). There is correlation between in vitro potency and PfATP4 activity.

The structure of this protein has not yet been generated pure or crystallised. To better design future Series 4 compounds that have potent activity, we have aimed to develop a predictive pharmacophore model. Following initial attempts by Murray Robertson, a competition was launched in 2016 to involve and utilise the expertise of the community. Following the conclusion of the competition and judging of the 6 submissions, two equally well-performing models (created by Ho-Leung Ng and James McCulloch) were awarded prizes. A subsequent round was launched in 2019 involving companies specialising in AI and machine learning.

Further details can be found by navigating the wiki using the sidebar on the right.