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ChEMBL or ChEMBLdb is a manually curated chemical database of bioactive molecules with drug inducing properties. [1] It is maintained by the European Bioinformatics Institute (EBI), of the European Molecular Biology Laboratory ( EMBL ), based at the Wellcome Trust Genome Campus , Hinxton, UK.
Benzylisoquinoline Alkaloid Database "BIAdb". 846 BindingDB The Binding Database Skaggs School of Pharmacy and Pharmaceutical Sciences at the University of California, San Diego noncovalent association of molecules in solution ChEMBL SMILES InChiKey targets "BindingDB". BindingMOAD Binding Mother of All Databases protein ligand structures
A chemical database is a database specifically designed to store chemical information. This information is about chemical and crystal structures , spectra, reactions and syntheses, and thermophysical data.
database of protein similarities computed using FASTA: Protein model databases Swiss-model: server and repository for protein structure models Protein model databases AAindex: database of amino acid indices, amino acid mutation matrices, and pair-wise contact potentials Protein model databases BioGRID: Samuel Lunenfeld Research Institute
ChEMBL Database version 33 record biological activities for 2,431,025 distinct molecules. [9] [10] Chemical libraries used for laboratory-based screening for compounds with desired properties are examples for real-world chemical libraries of small size (a few hundred to hundreds of thousands of molecules).
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The InChI has been adopted by many larger and smaller databases, including ChemSpider, ChEMBL, Golm Metabolome Database, and PubChem. [18] However, the adoption is not straightforward, and many databases show a discrepancy between the chemical structures and the InChI they contain, which is a problem for linking databases. [19]
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