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About PHCD

PHCD is a free database offering information on the structures and properties of phytochemical compounds present in native Persian medicinal herbs. PHCD contains two data sets on herb and compound information. The herb information (e.g. scientific name, common name, medicinal use(s), and the lists of phytochemical ingredients found in each herb) has been manually extracted from published books and scientific journals. The compound information has been automatically calculated using various software. PHCD offers various identifiers (e.g. SMILES, InChI, InChIKey, CDK fingerprint), pharmacophore properties (e.g. number of rotatable bonds, number of hydrogen bond acceptors and donors, logP, etc.), as well as some calculated electronic properties (HOMO-LUMO gap, electric dipole moments, ionization potentials, etc.) for the indexed phytochemical constituents. Further information is provided on the 3D structures of the compounds based on quantum mechanical calculations, which can be used for docking simulations. The information in the database can be accessed through searches based on text, value and structure entries, providing researchers with various possibilities in terms the nature of the information required. There is no need to state that PHCD is a dynamically developing database and hence your invaluable comments and reports on the possible bugs and shortcomings, which can be submitted through the links in Your comments and Data Submission sections are always welcomed.
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