Molecular modelling studies on triazole-based oxidoreductase inhibitor using 3D-QSAR
European Journal of Molecular & Clinical Medicine,
2020, Volume 7, Issue 11, Pages 4322-4340
Abstract
The biological dataset were retrieved from four series of oxidoreductase inhibitor synthesized by Shu Zhang et al. (2017) and consisted of total 46 (forty six ) oxidoreductase inhibitor. The oxidoreductase inhibitory IC50 values (µM; performed against oxidoreductase from M.tuberculosis) were converted into negative logarithmic units (pIC50). The compounds was further and isoniazide was used as a reference, since its crystallographic structure bound to oxidoreductase is available under PDB 5JFO. Since the inhibitorsare structurally related, the training set and test set were assigned by diversity method as followed. Using this approach, the test set are spread over the whole range of activity values, and there is, at least, one test set from each range of biological activity
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