Molib: A machine learning based classification tool for the prediction of biofilm inhibitory molecules

Identification of biofilm inhibitory small molecules appears promising for therapeutic intervention against biofilm-forming bacteria. However, the experimental identification of such molecules is a time-consuming task, and thus, the computational approaches emerge as promising alternatives. We developed the 'Molib' tool to predict the biofilm inhibitory activity of small molecules. We curated a training dataset of biofilm inhibitory molecules, and the structural and chemical features were used for feature selection, followed by algorithms optimization and building of machine learning-based classification models. On five-fold cross validation, Random Forest-based descriptor, fingerprint and hybrid classification models showed accuracies of 0.93, 0.88 and 0.90, respectively. The performances of all models were evaluated on two different validation datasets including biofilm inhibitory and non-inhibitory molecules, attesting to its accuracy (≥ 0.90). The Molib web server would serve as a highly useful and reliable tool for the prediction of biofilm inhibitory activity of small molecules.