Application of molecular topology to the prediction of inhibition of Trypanosoma cruzi Hexokinase by bisphosphonates
Keywords:
Molecular topology, Trypanosoma cruzi hexokinase, Linear discriminant analysis, Virtual screeningAbstract
A topological-mathematical model has been arranged to search for new derivatives of bisphosphonate compounds actingas inhibitors against Trypanosoma cruzi hexokinase. By using linear discriminant analysis, a four-variable function wasachieved allowing an accurate prediction of the IC50 for each compound of the training and test series. After carryingout a virtual screening based upon such a model, new structures potentially actives against T. cruzi are proposedDownloads
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