Using Linear Method and Genetic Algorithm for QSAR modeling of Bisphosphonates Based on DFT Method

Safarpour, M. A. and Mostofipour, H. (2008) Using Linear Method and Genetic Algorithm for QSAR modeling of Bisphosphonates Based on DFT Method. In: 11th Iranian Physical Chemistry Seminar-July 2008, July 2008, Ardabil, Iran.

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Abstract

In the present investigation, a set of bisphosphonate derivatives consisting of 29 molecules was used for QSAR study. The density functional theory (DFT) method at B3LYP/6-31G (d) level of theory was used to calculate molecular descriptors. Chemical and quantum chemical descriptors were used to derive a quantitative relationship between the antitumor activity of the drugs and structural properties. An equation containing five descriptors with good statistical quality was obtained by multiple linear regression (MLR) using stepwise method. Also, GA-MLR regression was used to model more accurately. The results showed that the results obtained by GA-MLR are similar to MLR.

Item Type: Conference or Workshop Item (Paper)
Persian Title: Using Linear Method and Genetic Algorithm for QSAR modeling of Bisphosphonates Based on DFT Method
Persian Abstract: -
Subjects: Divisions > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Divisions: Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Subjects > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Date Deposited: 17 Jun 2019 05:31
Last Modified: 17 Jun 2019 05:31
URI: http://repository.uma.ac.ir/id/eprint/6817

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