Quantitative structu re-activity relationship study ofdihydro pyridined erivatives bymetho ds topological descriptors and chemometrics

سال انتشار: 1391
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 90

متن کامل این مقاله منتشر نشده است و فقط به صورت چکیده یا چکیده مبسوط در پایگاه موجود می باشد.
توضیح: معمولا کلیه مقالاتی که کمتر از ۵ صفحه باشند در پایگاه سیویلیکا اصل مقاله (فول تکست) محسوب نمی شوند و فقط کاربران عضو بدون کسر اعتبار می توانند فایل آنها را دریافت نمایند.

استخراج به نرم افزارهای پژوهشی:

لینک ثابت به این مقاله:

شناسه ملی سند علمی:

ISPTC15_0232

تاریخ نمایه سازی: 11 دی 1400

چکیده مقاله:

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.

کلیدواژه ها:

نویسندگان

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