MLR Study of IC50 values for Cephalosporin derivatives by MS Excel

In this paper there is a study of multiple linear regression analysis (MLR) to develop a regression equation for prediction of IC50 values of cephalosporin derivatives. IC50 values are considered in their ?log IC50 i.e. pIC50 terms. MLR is applied in stepwise regression analysis by means of forward selection method. 22 compounds of cephalosporin were selected for present study. 3D structures of these compounds were prepared with the help of chemsketch and saved as a mol file. Various indices like winer, detour, randic, harary, balban, schultz molecular topological indices, topological distance indices T(N-N), T(N-S), T(N-O), 3D Morse indices, Sum of Keir-Hall electro topological state (Ss), various combinations of 3D Morse and Keir Hall topological state, (NS)X, αXX were calculated with the help of Dragon software. The IC50 values in terms of pIC50 were collected from literature. Then a stepwise regression analysis between pIC50 and selected indices was carried out by Microsoft excel software. A multiple linear regression equation was developed. There occurs strong correlation (R2 = 0.642, pearson product moment correlation coefficient, r2 = 0.801) between observed and predicted values of pIC50 by developed regression equation. The developed equation/ model can be employed for suggesting some other cephalosporin molecules with improved IC50 which can be proposed for further practical study/ verification.