Figure 7

Similarity score matrix for selected histamine H1 receptor antagonist anti-inflammatory drugs. The lower triangle of the score matrix corresponds to the 2-D similarity computed using the PubChem fingerprint. The upper triangle corresponds to the 3-D similarity ST/CT scores. The matrix elements in red text indicate a 2-D similarity ≥ 0.75 or 3-D similarity with ST ≥ 0.74 and ComboT ≥ 1.0. The first ten diverse conformers per molecule were superimposed using shape-based optimization and the single conformer-pair per compound-pair with the largest ComboT retained.