Cartoon representation of the relationship between molecules and conformers. Mi, i = 1, 2, 3, 4 represent the molecules (bags), circled by dashed lines. The solid triangles in M1, circles in M2, squares in M3, and stars in M4 represent conformers for different molecules. Molecules 2, 3, and 4 were biologically active since they had at least one bioactive conformer, whereas molecule 1 was inactive since none of its conformers was bioactive. The distance between two molecules, M1 and M3, was calculated by the minimum distance D(M1, M3).
Fu et al. BMC Bioinformatics 2012 13(Suppl 15):S3 doi:10.1186/1471-2105-13-S15-S3