Harnessing Machine Learning Potential for Personalised Drug Design and Overcoming Drug Resistance

Drug resistance in cancer treatment presents a significant challenge, necessitating innovative approaches to improve therapeutic efficacy. Integrating machine learning (ML) in cancer research is promising as ML algorithms outrival in analysing complex datasets, identifying patterns, and predicting treatment outcomes. Leveraging diverse data sources such as genomic profiles, clinical records, and drug response assays, ML uncovers molecular mechanisms of drug resistance, enabling personalised treatment, maximising efficacy and minimising adverse effects. Various ML algorithms contribute to the drug discovery process— Random Forest and Decision Trees predict drug-target interactions and aid in virtual screening, and SVM classify leads on bioactivity data. Neural Networks model QSAR to optimise lead compounds and K-means clustering group compounds with similar chemical properties aiding compound selection. Gaussian Processes predict drug responses, Bayesian Networks infer causal relationships, Autoencoders generate novel compounds, and Genetic Algorithms optimise molecular structures. These algorithms collectively enhance efficiency and success rates in drug design endeavours, from lead identification to optimisation and are cost-effective, empowering clinicians with real-time treatment monitoring and improving patient outcomes. This review highlights the immense potential of ML in revolutionising cancer care through effective drug design to reduce drug resistance, and we have also discussed various limitations and research gaps to understand better.