MLASM: Machine learning based prediction of anticancer small molecules.

Cancer, being the second leading cause of death globally. So, the development of effective anticancer treatments is crucial in the field of medicine. Anticancer peptides (ACPs) have shown promising therapeutic potential in cancer treatment compared to traditional methods. However, the process of identifying ACPs through experimental means is often time-intensive and expensive. To overcome this issue, we employed a machine learning-based approach for the first time to develop an anticancer model using small molecules. Anticancer small molecules (ACSMs) are compounds that have been developed to target and inhibit cancer cells. In this study, we used 10,000 compounds to develop the machine learning models using five algorithms such as, Random Forest (RF), Light gradient boosting machine (LightGBM), K-nearest neighbors (KNN), Decision tree (DT) and Extreme Gradient Boosting (XGB). The developed models were evaluated using the test set and top three models were identified (RF, LightGBM and XGB). Furthermore, to validate the predictive performance of our models, we have performed external validation using an FDA approved anticancer compounds/drugs. Following this analysis, we found that our LightGBM model correctly predicted 9 compounds as active. However, RF and XGB exhibited some limitations by predicting 8 and 7 compounds as active out of 10, respectively. These results demonstrate that, when compared to RF and XGB, the LightGBM model showcase robust prediction capabilities, achieving a superior accuracy of 79% with an AUC of 0.88. These findings provide promising insights into the potential of our approach for predicting anticancer small molecules, highlighting the role of machine learning in advancing cancer treatment research.