Ensemble Machine Learning Approach for Quantitative Structure Activity Relationship Based Drug Discovery: A Review

Abstract

This comprehensive review explores the pivotal role of ensemble machine learning techniques in Quantitative Structure-Activity Relationship (QSAR) modeling for drug discovery. It emphasizes the significance of accurate QSAR models in streamlining candidate compound selection and highlights how ensemble methods, including AdaBoost, Gradient Boosting, Random Forest, Extra Trees, XGBoost, LightGBM, and CatBoost, effectively address challenges such as overfitting and noisy data. The review presents recent applications of ensemble learning in both classification and regression tasks within QSAR, showcasing the exceptional predictive accuracy of these techniques across diverse datasets and target properties. It also discusses the key challenges and considerations in ensemble QSAR modeling, including data quality, model selection, computational resources, and overfitting. The review outlines future directions in ensemble QSAR modeling, including the integration of multi-modal data, explainability, handling imbalanced data, automation, and personalized medicine applications while emphasizing the need for ethical and regulatory guidelines in this evolving field.