LGBMDF: A cascade forest framework with LightGBM for predicting drug-target interactions

Abstract

Prediction of drug-target interactions (DTIs) plays an important role in drug development. However, traditional laboratory methods to determine DTIs require a lot of time and capital costs. In recent years, many studies have shown that using machine learning methods to predict DTIs can speed up the drug development process and reduce capital costs. An excellent DTI prediction method should have both high prediction accuracy and low computational cost. In this study, we noticed that the previous research based on deep forests used XGBoost as the estimator in the cascade, we applied LightGBM instead of XGBoost to the cascade forest as the estimator, then the estimator group was determined experimentally as three LightGBMs and three ExtraTrees, this new model is called LGBMDF. We conducted 5-fold cross-validation on LGBMDF and other state-of-the-art methods using the same dataset, and compared their Sn, Sp, MCC, AUC and AUPR. Finally, we found that our method has better performance and faster calculation speed.

Keywords: LightGBM; deep forest; drug-target interactions; machine learning; prediction.