Examining the Development of Personalized Medicine Strategies Through the Application of Computational Chemistry and Pharmacogenomics

Abstract

Background: Personalized medicine has gained prominence due to its potential to tailor therapeutic strategies based on individual genetic profiles; however, its clinical integration remains limited by a lack of comprehensive, data-driven frameworks combining pharmacogenomics and computational modeling. bjective: This study aimed to develop and evaluate personalized medicine strategies through the integration of pharmacogenomics, computational chemistry, and machine learning, assessing genetic variants, drug response, and clinical outcomes in cancer patients. Methods: A cross-sectional observational study was conducted among 430 cancer patients (n = 120 breast, n = 100 lung, n = 80 colorectal; age range: 20–85 years, mean age: 55 years). Patients were selected based on histologically confirmed diagnosis and absence of prior genotype-based therapy. Genomic and pharmacogenomic data were obtained via next-generation sequencing and analyzed using bioinformatics tools (BLAST, ClustalW, MUSCLE) and pharmacogenomic databases (PharmGKB, ClinVar, dbSNP). Protein-ligand dynamics were studied through AutoDock, GROMACS, and Gaussian. Machine learning models (SVM, Random Forest) were employed for predictive analytics. Statistical analysis was performed using SPSS, including logistic regression and ROC analysis. The study was approved by the Institutional Review Board and conducted in accordance with the Declaration of Helsinki. Results: Among participants, 75% exhibited ≥1 drug-response–related genetic variant; 40% carried high-risk genotypes linked to adverse drug reactions. Notably, CYP2D6 and CYP3A4 variants were most frequent. The CYP2D6 *4 genotype significantly reduced tamoxifen response (80% vs. 50%; p < 0.01). Machine learning models predicted treatment outcomes with 85% accuracy, achieving a 70% overall response rate and 30% reduction in treatment costs. Conclusion: Integrating pharmacogenomics and computational modeling enables effective prediction of treatment outcomes and enhances clinical decision-making, demonstrating significant promise for cost-effective, personalized cancer therapy.