Figure 6
From: Drug activity prediction using multiple-instance learning via joint instance and feature selection
Comparison of native ligand conformation and one of a very closely related molecule. Receptor grid based alignment (left), native ligand in green, selected conformer in grey. Pharmacophore based alignment (right), native ligand cyan, selected conformer in orange. Perfect alignments are found in both cases, repesenting the ability of this approach to find the bioactive conformer.