Tag: chemical structure

ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.

PubChem is organized as three linked databases within the NCBI's Entrez information retrieval system. These are PubChem Substance, PubChem Compound, and PubChem BioAssay. PubChem also provides a fast chemical structure similarity search tool. More in ...

MetaboLights is a database for metabolomics studies, their raw experimental data and associated metadata. The database is cross-species and cross-technique and it covers metabolite structures and their reference spectra as well as their biological ro ...

The Small Molecule Pathway Database (SMPDB) contains small molecule pathways found in humans, which are presented visually. All SMPDB pathways include information on the relevant organs, subcellular compartments, protein cofactors, protein locations, ...

Originally developed by the International Union of Pure and Applied Chemistry (IUPAC), the IUPAC International Chemical Identifier (InChI) is a machine-readable string generated from a chemical structure. InChIs are unique to the compound they descri ...

Drug-related information: medical indications, adverse drug effects, drug metabolism and Gene Ontology terms of the target proteins.

nmrCV is a MSI-sanctioned NMR controlled vocabulary, created within the COSMOS EU project, to support the nmrML data standard for nuclear magnetic resonance data in metabolomics with standardized meaningful data descriptors. This CV is the successor ...

nmrML is an open mark-up language for NMR raw and spectral data. It is has recently seen its first proper release, ready for public use. The development of this standard was previously coordinated by the COSMOS - COordination Of Standards In MetabOlo ...

canSAR is an integrated cancer research and drug discovery resource that brings together large-scale data from different disciplines and allows query and exploration to help cancer research and drug discovery.

Toxin and Toxin Target Database (T3DB) is a bioinformatics resource that combines detailed toxin data with comprehensive toxin target information.

The Golm Metabolome Database (GMD) provides gas chromatography (GC) mass spectrometry (MS) reference spectra, reference metabolite profiles and tools for one of the most widespread routine technologies applied to the large scale screening and discove ...

Protein-Chemical Structural Interactions provides information on the 3-dimensional chemical structures of protein interactions with low molecular weight.

SureChEMBL is a publicly available large-scale resource containing compounds extracted from the full text, images and attachments of patent documents. The data are extracted from the patent literature according to an automated text and image-mining p ...

The Yeast Metabolome Database (YMDB) is a manually curated database of small molecule metabolites found in or produced by Saccharomyces cerevisiae (also known as Baker’s yeast and Brewer’s yeast). This database covers metabolites described in textboo ...

SuperDRUG2, an update of the previous SuperDrug database, is a unique, one-stop resource for approved/marketed drugs, containing more than 4,600 active pharmaceutical ingredients. Drugs are annotated with regulatory details, chemical structures (2D a ...

SwissLipids is an expert-curated resource that provides a framework for the integration of lipid and lipidomic data with biological knowledge and models. SwissLipids is updated daily.

SCRIPDB is a chemical structure database designed to make patent metadata accessible. We index public-domain chemical information contained in U.S. patents, and provide the full patent text, reactions, and relationships described within any individua ...

The Chemical Component Dictionary is an external reference file describing all residue and small molecule components found in Protein Data Bank entries. It contains detailed chemical descriptions for standard and modified amino acids/nucleotides, sma ...

HELM (Hierarchical Editing Language for Macromolecules) enables the representation of a wide range of biomolecules (e.g. proteins, nucleotides, antibody drug conjugates) whose size and complexity render existing small-molecule and sequence-based info ...

ChemIDplus is a web-based search system that provides access to structure and nomenclature authority files used for the identification of chemical substances cited in National Library of Medicine (NLM) databases. It also provides structure searching ...

The Nuclear Magnetic Resonance Extracted Data Format (NMReDATA) associates NMR parameters extracted from 1D and 2D spectra of organic compounds to the proposed chemical structure. The format includes chemical shift values, signal integrals, intensiti ...

ChemSpider is a freely available collection of compound data from across the web, which aggregates chemical structures and their associated information into a single searchable repository entry. These entries are supplemented with additional properti ...

MolMeDB is an open chemistry database concerning the interaction of molecules with membranes.

ICM binary file Format is used in databases pertaining to structural biology and protein families. This format can be used for the graphical representation of RNA, DNA, and proteins interactions.