Drug pKa value prediction - Using graph eccentricity

Abstract

Aim: This study aims to predict drug pKa value using graph eccentricity. Materials and Methods: pKa values of drugs prescribed for specific disease are used for determining a linear equation using regression analysis. Results and Discussion: The pKa value of any new drug for the same disease can be determined using the linear equation and graph eccentricity. Conclusion: A study determines that the pKa value can be predicted using graph eccentricity.