Figure 1
From: Implementation of multiple-instance learning in drug activity prediction
Cartoon representation of the relationship between molecules and conformers. M i , i = 1, 2, 3, 4 represent the molecules (bags), circled by dashed lines. The solid triangles in M 1 , circles in M 2 , squares in M 3 , and stars in M 4 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, M 1 and M 3 , was calculated by the minimum distance D(M 1 , M 3 ).