Figure 6: Diversity and molecular properties analysis of compounds created in SD and SE phases by de novo branching cascades approach.
From: De novo branching cascades for structural and functional diversity in small molecules
(a) Structures of 17 diverse scaffolds that make up the core frameworks in the compound collection. (b) Relative tanimoto similarity coefficients for 17 scaffolds (1.0 represents perfect similarity and 0.0 totally distinct scaffolds), for a tanimoto-matrix analysis with different connectivity (see Supplementary Fig. 2). (c) Molecular properties of the compounds generated in SD and SE phases. (d) Principal moment of inertia (PMI) plot. The molecular shape of the compounds generated in SD and SE phases with branching cascade approach (blue squares) and comparison with 20 natural products (green square) and 20 drugs (red squares).
