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- W2379212100 abstract "3D-QSAR and molecular modeling were conducted on a series of DNA-binding potential antitumor agents using comparative molecular field analysis(CoMFA) and comparative molecular similarity indices analysis(CoMSIA). Systematic optimizations of some parameters in the process of model building were performed to search for the best 3D-QSAR model. The calculated results showed that a 3D-QSAR model from CoMSIA was superior to those from CoMFA. Using the best model from CoMSIA analysis, a statistically significant model was obtained from the training set(20 compounds; q2 and r2 values equal to 0.666 and 0.916, respectively), and the predicted antitumor activities of the four compounds in the test set were in good agreement with the measured values. Contour maps of the molecular fields were also presented using the best model." @default.
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- W2379212100 date "2006-01-01" @default.
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- W2379212100 title "3D-QSAR study on a series of acridine derivatives as DNA-binding potential antitumor agents using CoMFA and CoMSIA" @default.
- W2379212100 hasPublicationYear "2006" @default.
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