Figure 5.

Contour maps of CoMFA fields contributing to ligand binding generated by PLS analysis in model G (HT-29). Compound 45 (ball-and-stick model) is shown as a reference to depict the field region. (A) Contour map of steric field. Green areas present the favored steric interaction from the ligands, and the yellow areas show the regions that disfavored steric contribution. (B) Contour map of electrostatic field. Blue areas depict favored electrostatic regions; increasing positive charge will contribute to higher activity. Red areas show the disfavored electrostatic areas, where higher ligand binding does not like higher positive charge.