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Found 5 result(s)

Pitt Quantum Repository

PQR

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PQR is an online database of molecular properties predicted from quantum mechanics with integrated capabilities for molecular visualization and data sharing. ased on the number of molecules, PQR is currently the largest open database of molecular quantum calculations. PQR features interactive high-quality rendering of molecular structures and properties on computers, tablets, and cell phones and allows to efficiently share data via digital object identifiers (DOI) and scannable QR barcodes.

American Mineralogist Crystal Structure Database

AMCSD

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AMCSD is an interface to a crystal structure database that includes every structure published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy and Physics and Chemistry of Minerals, as well as selected datasets from other journals. The database is maintained under the care of the Mineralogical Society of America and the Mineralogical Association of Canada, and financed by the National Science Foundation. You may search by a mineral of your choice, or choose a mineral from a complete list to help aid your research.

TOXNET

Toxicology Data Network

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<<<!!!<<<The repository is no longer available <<<!!!<<< TOXNET has moved. Most content will continue to be collected and reviewed; selected information is accessible through PubChem, PubMed, and Bookshelf. If you have questions, please contact NLM Customer Support at https://support.nlm.nih.gov/ >>>!!!>>>

Chemical Carcinogenesis Research Information System

CCRIS

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The repository is no longer available. <<<!!!<<< CCRIS information is migrated to PubChem (https://www.ncbi.nlm.nih.gov/pcsubstance?term=%22Chemical%20Carcinogenesis%20Research%20Information%20System%20(CCRIS)%22%5BSourceName%5D%20AND%20hasnohold%5Bfilt%5D) Help for CCRIS Users in PubChem: https://www.nlm.nih.gov/toxnet/Accessing_CCRIS_Content_from_PubChem.html or PDF: https://www.nlm.nih.gov/toxnet/Accessing_CCRIS_Content_from_PubChem.pdf. >>>!!!>>>

PSnpBind

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PSnpBind is a large database of protein–ligand complexes covering a wide range of binding pocket mutations and small molecules’ landscape. This database can be used as a source of data for different types of studies, for example, developing machine learning algorithms to predict protein–ligand affinity or mutation's effect on it which requires an extensive amount of data with a wide coverage of mutation types and small molecules. Also, studies of protein-ligand interactions and conformer orientation changes across different mutated versions of a protein can be established using data from PSnpBind.