Computational methods refer to the use of mathematical and statistical analysis tools to handle data, study data and come up with solutions to different problems. In the pharmaceuticals and biotechnology fields, these methods have various applications. In this study, we analyze five important methods widely applied in the healthcare industry: surface thermodynamic theory and empirical and correlative theories to determine surface tension of drugs, R factor method to analyze quality of molecular models and finally chemometric methods called Principal Component Analysis (PCA) and Partial Least Squares Regression. The results obtained investigate the effectiveness of these methods and conclude that they are vital in the pharmaceutical and biotechnology industries.