Figure 3.

The best AutoGPA model obtained from the training set of PDK1 inhibitors. (a) The pharmacophore query of the best model is shown together with 56 molecules in the training set. (b) AutoGPA steric and electrostatic contours field plot. The position and the structure of molecule35 are superposed. Green and yellow contours indicate regions where bulky groups increase and decrease activity, respectively. Blue and red contours indicate regions where positive and negative electrostatic groups increase activity, respectively. (c) The interactions between the molecule 35 and PDK1 observed in the crystal structure (PDB code: 2PE1).