Figure 2

Profile of solution space of the final archive from the ligands of PDB entry 1MCR. A total of 65 solutions are reserved in the archive. (a) 3D grid surface landscape of Pareto solutions projected on the 3-objective space. The colors are varied according to the Geometric Dissimilarity (GD, represented by RMSD to initial conformation) values as the color bar legend labelled. Three low GD valleys are labelled as the black arrows. (b) 3D scatter points representation of the Pareto solutions in 3-objective space. (c) 2D contour representation of Pareto solutions in 3-objective space. The colors are deepened as the GD values increase. The 65 conformers are projected on the space with black points, whose size varies according to their GD values respectively. The overlapped solutions are marked with red ovals as outliers.