Sixty-Four Free Chemistry Databases

Title: Sixty-Four Free Chemistry Databases


Full Text & Source:

The Internet, Online, 18/9/2015

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The open Web offers a rich collection of diverse chemical data sources – if you know where to look.

PubChem “… organized as three linked databases … PubChem Substance, PubChem Compound, and PubChem BioAssay.”

ZINC “… a free database of commercially-available compounds for virtual screening. ZINC contains over 13 million purchasable compounds in ready-to-dock, 3D formats.”

eMolecules “eMolecules discovers sources of chemical data by searching the Internet, and receives submissions from data providers such as chemical suppliers and academic research institutions.”

ChEBI “Chemical Entities of Biological Interest (ChEBI) is a freely available dictionary of molecular entities focused on ‘small’ chemical compounds.”

NIST Chemistry WebBook “…provides thermochemical, thermophysical, and ion energetics data compiled by NIST under the Standard Reference Data Program.”

ChemExper “This database contains chemicals with their physical characteristics. Everybody can submit chemical information and retrieve information with a Web browser.”

Compendium of Common Pesticide Names “This Compendium is believed to be the only place where all of the ISO-approved standard names of chemical pesticides are listed. It also includes more than 300 approved names from national and international bodies for pesticides that do not have ISO names.”

NMRShiftDB “… a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. Last not least, it features peer-reviewed submission of datasets by its users.”

DrugBank “… a unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information. The database contains 6707 drug entries including 1436 FDA-approved small molecule drugs, 134 FDA-approved biotech (protein/peptide) drugs, 83 nutraceuticals and 5086 experimental drugs.”

ChemBank “… includes freely available data derived from small molecules and small-molecule screens, and resources for studying the data so that biological and medical insights can be gained. ChemBank is intended to guide chemists synthesizing novel compounds or libraries, to assist biologists searching for small molecules that perturb specific biological pathways, and to catalyze the process by which drug hunters discover new and effective medicines.”

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