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 r...
This makes each set reference conformer like a bit in a binary fingerprint, however; in this case, additional information (the superposition) is also retained. One can imagine that these shape fingerprints are a little like coordinates in shape space, mapping where a given conformer is located....