원문정보
초록
영어
Cancer has emerged as one of the leading cause of deaths worldwide. A three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis was performed on a series of quinazoline-based anticancer agents. Purpose of the study is to understand the structural basis for their inhibitory activity. Comparative molecular field analysis (CoMFA) technique was employed to develop 3D-QSAR model. Ligand-based alignment scheme was used to generate a reliable CoMFA model. The model produced statistically significant results with a cross-validated correlation coefficient (q2) of 0.589 and a non-cross-validated correlation coefficient (r2) of 0.928. Model was further validated by bootstrapping and progressive scrambling analysis. This study could assist in the design of novel and more potent anticancer agents.
목차
1. Introduction
2. Experimental Section
2.1. Data Set
2.2. CoMFA
3. Results and Discussion
3.1. CoMFA Model
3.2. CoMFA Contour Maps
4. Conclusions
Acknowledgements
References