ALI NIAZI - Department of Chemistry, Faculty of Sci ence, Islamic A zad University-Arak Branch , Arak, Iran
ALI KHALILI - Department of Chemistry, Faculty of Sci ence, Islamic A zad University-Arak Branch , Arak, Iran
AHMAD AKRAMI - Department of Chemistry, Faculty of Sci ence, Islamic A zad University-Arak Branch , Arak, Iran
SAMANEH GHANEINASAB - Department of Chemistry, Faculty of Sci ence, Islamic A zad University-Arak Branch , Arak, Iran

A quantitative structure-activity relationship (QSAR ) study is suggested for the prediction of struct ure of dihy dropyridine (DHP). Ab initio theor y was used to calculate some qua ntum chemical descript ors including electrostatic potentials and local c harges at ea ch atom, HOMO and LUMO energies, etc .One of the cha llenges in the field of quantitative structure-activity relatio nship (QS R) analysis is the co rrect classification of a chemical compound to an appro priate model for the pre diction of activity.The aim of this m odel is to obtain information from one class of numerical descriptors that descript molecular structure. Using information that is provided a relation between stru cture and biological activation has occurred.Structure of th ese compou nds first design in ChemDraw softw are and improve in Chem۳D softw are with AM۱ semi e xperimental war. By he lping improved structu re catch gr eat amount of Dragon software descriptor. Related descriptor deleted taking advantage of PCA. With methods PL S, Mean-centering- PLS, OSC-PL S and Mean -centering-O SC-PLS tri ed to achieve best score and loading plot.

OSC, PLS,Mean-centering, d ihydropyrid ine