Computational Study of Estrogen Receptor-Alpha Antagonist with Three-Dimensional Quantitative Structure-Activity Relationship, Support Vector Regression, and Linear Regression Methods
Figure 3
Results obtained by modeling MCF-7 cell inhibitory activity based on 3D QSAR methods. (a) Superimposed steric fields determined by CoMFA (mesh) and CoMSIA (solid) methodologies, in which green contours indicate regions where a relatively bulky substituent would increase inhibitory activity, whereas the yellow contours indicate areas where a bulkier substituent would decrease inhibitory activity. Compound 55 is displayed in the background for reference. The Cartesian coordinate frame is given. (b) Superimposed electrostatic fields determined by CoMFA (mesh) and CoMSIA (solid) methodologies, in which blue contours indicate regions where a positively charged substituent would increase inhibitory activity, whereas the red contours indicate regions where a negatively charged substituent would increase inhibitory activity. Compound 25 is displayed in the background for reference. (c) Hydrogen bond donor field, in which a cyan region favors hydrogen bond donors while a purple region disfavors hydrogen bond donors. Compound 25 is displayed in the background for reference. (d) Hydrogen bond acceptor field, in which a pink region favors hydrogen bond acceptors, while a red region disfavors hydrogen bond acceptors. Compound 25 is displayed in the background for reference.
