Leveraging machine learning models in evaluating ADMET properties for drug discovery and development

The evaluation of ADMET properties remains a critical bottleneck in drug discovery and development, contributing significantly to the high attrition rate of drug candidates. Traditional experimental approaches are often time-consuming, cost-intensive, and limited in scalability. This review aims to investigate how recent advances in machine learning (ML) models are revolutionizing ADMET prediction by enhancing accuracy, reducing experimental burden, and accelerating decision-making during early-stage drug development.

This article systematically examines the current landscape of ML applications in ADMET prediction, including the types of algorithms employed, common molecular descriptors and datasets used, and model development workflows. It also explores public databases, model evaluation metrics, and regulatory considerations relevant to computational toxicology. Emphasis is placed on supervised and deep learning techniques, model validation strategies, and the challenges of data imbalance and model interpretability.

ML-based models have demonstrated significant promise in predicting key ADMET endpoints, outperforming some traditional quantitative structure - activity relationship (QSAR) models. These approaches provide rapid, cost-effective, and reproducible alternatives that integrate seamlessly with existing drug discovery pipelines. Case studies discussed in this review illustrate the successful deployment of ML models for solubility, permeability, metabolism, and toxicity predictions.

Machine learning has emerged as a transformative tool in ADMET prediction, offering new opportunities for early risk assessment and compound prioritization. While challenges such as data quality, algorithm transparency, and regulatory acceptance persist, continued integration of ML with experimental pharmacology holds the potential to substantially improve drug development efficiency and reduce late-stage failures.