Chemical space projections

Moonshot_Chemical_Space_Projections.pdf (407.6 KB)

Hi there, what algorithm was used for the projection?

An analysis of which protein residues the ligands interact with is potentially interesting but more complex because some of the ligands exhibit conformers which interact with different residues. However, few of the molecules made have sufficient binding affinities to be useful.

An analysis based on 2D properties is meaningless without knowledge of how the molecules were selected for synthesis as this eliminates large partitions of property and functional group space.