Support Vector Machine Based Classification Model for Screening Proliferation Inhibitors and Non-Inhibitors

Abstract

There is an urgent need to develop novel anti-malarials in view of the increasing disease burden and growing resistance of the currently used drugs against the malarial parasites. Proliferation inhibitors targeting P. falciparum intraerythrocytic cycle are one of the important classes of compounds being explored for its potential to be novel antimalarials. Support Vector Machine (SVM) based model developed by us can facilitate rapid screening of large and diverse chemical libraries by reducing false hits and prioritising compounds before setting up expensive High Throughput Screening experiment. The SVM model, trained with molecular descriptors of proliferation inhibitors and non-inhibitors, displayed a satisfactory performance on cross validations and independent data set, with an average accuracy of 83% and AUC of 0.88. Intriguingly, the method displayed remarkable accuracy for the recently submitted P. falciparum whole cell screening datasets. The method also predicted several inhibitors in the National Cancer Institute diversity set, mostly similar to the known inhibitors.