Structure comparison of histamine receptor ligands
The molecular similarities between histamine and other 46 chemicals were calculated from SMILES of the chemicals. The structural similarity was calculated and represented as the Tanimoto distance of each molecule from histamine. The Tanimoto coefficient for pairwise comparison of molecules is the most widely used measure of molecular structural similarity. This coefficient is defined as Tc = Nab/(Na + Nb - Nab), with Nab being the number of common bits, Na the unique bits in molecule a, and Nb the unique bits in molecule b, using a molecular fingerprint [13]. In this study, the molecular similarity was calculated as the Tanimoto coefficient using the 38-bit set.