Predictive Modeling for ATME-TOX Properties of Drug Using Machine Learning: A Review

Author: Anjali S. Patel, Kiran B. Thakor, Megha K. Patel
Published Online: January 30, 2024
DOI: https://doi.org/10.63766/spujstmr.24.000007
Abstract
References

This survey paper comprehensively explores the landscape of predictive modeling for Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties of drugs through the lens of machine learning (ML) techniques. The review encompasses an extensive analysis of methodologies, data sets, advancements in ML algorithms, and their applications in drug discovery and development. Beginning with an overview of the significance of ADMET properties in drug development, the survey delves into various datasets utilized for modeling, encompassing chemical descriptors, biological activities, physicochemical properties, and toxicity endpoints. It scrutinizes the intricacies of feature engineering, emphasizing the importance of selecting informative features for accurate predictions. The survey critically evaluates an array of ML algorithms employed in predictive modeling, ranging from traditional methods to state-of-the-art deep learning architectures. It highlights the strengths, limitations, and applications of these algorithms in predicting ADMET properties, emphasizing the need for robust experimental design and validation protocols. Challenges such as interpretability, data quality, and integration of domain knowledge are addressed, underscoring the significance of standardized frameworks for ensuring reproducibility and generalizing ability of predictive models. Furthermore, the survey showcases successful applications of ML-based predictive modeling in optimizing drug candidate selection, mitigating toxicity risks, and expediting the drug discovery process.

Keywords: Health care, Machine Learning, Deep Learning, ADMET Properties
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