Machine Learning for Drug Discovery and Development
Ans Ibrahim Mahameed, Fatima Ayad Abd Al Zahraa, Ahmed Bahaaulddin A. Alwahhab, Ahmed Abdulmunem Radhi, Bourair Al-Attar, Anna Dronach, Nadheer Mahmoud Ameen · 2025
Machine learning (ML) approaches have been employed to forecast drug-target interactions as an attempt at quick drug discovery. The objective is to analyze several ML models, such as decision trees, SVMs, random forests, and neural networks, on their capacity to predict drug candidates' medical potential based on molecular properties. Data Preprocessing and ML Algorithms: The approach follows a few steps; the first is the preprocessing of a large dataset, which implies drug-target interaction data; after this step, the application of the numerous ML algorithms. The performance of the model is evaluated using important assessment measures such as accuracy, F1-score, and area under the curve (AUC), and the optimum approach is found for drug-target prediction. The results reveal that ensembles, specifically random forests, outperform other approaches in predicting accuracy and robustness. The results underline the potential of employing machine learning algorithms to assist the drug discovery process by permitting speedier and more precise identification of therapeutic candidates, thereby decreasing the time and cost associated with current experimental approaches. It is crucial to highlight that while there are significant limitations to this study, including difficulties of model interpretability and dataset generalization, it is obvious that ML can help the drug discovery process overall. Overall, this study adds to the growing body of literature in the domain of computational drug discovery, with possible implications for the more accurate prediction of pharmacological efficacy and toxicity through machine learning methodologies. Indeed, the next natural step would be to combine multi-omics data with clinical information to refine medication predictions and enable tailored therapy.