Tag: chemical entity

Found 37 sources
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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.

Comparative Toxicogenomics Database

Database that aims to advance understanding about how environmental exposures affect human health. It provides manually curated information about chemical–gene/protein interactions, chemical–disease and gene–disease relationships. These data are inte ...

The Human Metabolome Database

The Human Metabolome Database (HMDB) is a database containing detailed information about small molecule metabolites found in the human body.It contains or links 1) chemical 2) clinical and 3) molecular biology/biochemistry data.

Minimal Information Required In the Annotation of Models

The Minimal Information Required In the Annotation of Models (MIRIAM), initiated by the BioModels.net effort, is a set of guidelines for the consistent annotation and curation of computational models in biology. It is suitable for use with any struct ...

Search Tool for Interactions of Chemicals

STITCH is a resource to explore known and predicted interactions of chemicals and proteins. Chemicals are linked to other chemicals and proteins by evidence derived from experiments, databases and the literature.


Rhea is a comprehensive and non-redundant resource of expert-curated chemical and transport reactions of biological interest. Rhea can be used for enzyme annotation, genome-scale metabolic modeling and omics-related analysis. Rhea describes enzyme-ca ...

Small Molecule Pathway Database

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, ...

BioAssay Ontology

The BioAssay Ontology (BAO) describes chemical biology screening assays and their results including high-throughput screening (HTS) data for the purpose of categorizing assays and data analysis.

IUPAC International Chemical Identifier

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 ...

Minimum Information About a Simulation Experiment

The MIASE Guidelines, initiated by the BioModels.net effort, are a community effort to identify the Minimal Information About a Simulation Experiment, necessary to enable the reproducible simulation experiments. Consequently, the MIASE Guidelines lis ...

TDR Targets

TDR Targets integrates chemical and genomic information and allows users to prioritize targets and compounds to develop and repurpose new drugs and chemical tools for human pathogens. The TDR Target Project was started in 2005 after a call for applic ...

Minimum Information about a Molecular Interaction Experiment

MIMIx is a community guideline advising the user on how to fully describe a molecular interaction experiment and which information it is important to capture. The document is designed as a compromise between the necessary depth of information to desc ...

Core Information for Metabolomics Reporting

This document specifies the minimal guidelines reporting metabolomics work. It does so in a textual form and seeks in the long term to cover all application areas and analysis technologies.

Nuclear Magnetic Resonance Markup Language

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 ...

National Drug File

The National Drug File Reference Terminology contains a novel reference hierarchy to describe physiologic effects (PE) of drugs.


data.eNanoMapper.net is a public database hosting nanomaterials characterization data and biological and toxicological information. The database provides various possibilities to search and explore information, and to download data in various standar ...


TargetMine integrates many types of data for human, rat and mouse. Flexible queries, export of results and data analysis are available.

eNanoMapper Ontology

The eNanoMapper ontology covers the full scope of terminology needed to support research into nanomaterial safety. It builds on multiple pre-existing external ontologies such as the NanoParticle Ontology.

Pharmacogenomic Relationships Ontology

The PHArmacogenomic RElationships Ontology (or PHARE) proposes concepts and roles to represent relationships of pharmacogenomics interest.

CDISC Laboratory Data Model

LAB provides a standard model for the acquisition and exchange of laboratory data, primarily between labs and sponsors or CROs. The LAB standard was specifically designed for the interchange of lab data acquired in clinical trials.

Suggested Ontology for PHARMacogenomics

SO-Pharm is a formal ontology that represent domain knowledge in pharmacogenomics. To achieve this goal, SO-Pharm articulates ontologies from sub domains of phamacogenomics (i.e. genotype, phenotype, drug, trial representations). SO-Pharm enables to ...

Chemical Component Dictionary

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 ...

Toxicology Data Markup Language

ToxML is an open data exchange standard that allows the representation and communication of toxicological and related data in a well-structured electronic format. The status of this format is uncertain as the homepage is no longer accessible.

Hierarchical Editing Language for Macromolecules

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 ...

Ligand Expo

Ligand Expo is a data resource for finding information about small molecules bound to proteins and nucleic acids. Tools are provided to search the PDB dictionary for chemical components, to identify structure entries containing particular small molec ...

Chemotion repository

The Chemotion-repository is a repository for chemistry research data. The repository was founded at the Karlsruhe Institute of Technology (KIT) in Germany as a project funded by the German Research Foundation. The repository is domain specific, offer ...

Three-Dimensional Structure Database of Natural Metabolites

3DMET is a database of three-dimensional structures of natural metabolites. This resource has been marked as Uncertain because its project home can no longer be found. Please get in touch if you have any information about this resource.

Chemical Abstracts Service Registry

CAS REGISTRY is the most authoritative collection of disclosed chemical substance information. It covers substances identified from the scientific literature from 1957 to the present, with additional substances going back to the early 1900s. CAS REGI ...

Epoch Clinical Trial Ontology

The Epoch Clinical Trial Ontology is a standard, originally curated from data in BioPortal. It encodes knowledge about the clinical trial domain that is relevant to trial management applications. It has been created to support semantic interoperation ...

National Drug Data File

The National Drug Data File vocabulary supports clinical research and patient care. Please note that we have been unable to confirm the current status of NDDF and its relationship with FDB MedKnowledge. Until that time, the FAIRsharing team has marke ...

Master Drug Data Base Clinical Drugs

Master Drug Data Base provides comprehensive and current drug information from a single source. The resource provides pricing and descriptive drug information on name brand, generic, prescription and OTC medications, and herbal products. It includes ...

Patent Data Resources

Patent data resources at the EBI contain patent abstracts, patent chemical compounds, patent sequences and patent equivalents. Multiple sets of patent sequences are available at EBI. Patent proteins cover sequences of EPO (European Patent Office) pro ...

CAS Registry Number

Identifier used by the Chemical Abstracts Service Registry. A CAS Registry Number is a numeric identifier that can contain up to 10 digits, divided by hyphens into three parts. The right-most digit is a check digit used to verify the validity and uni ...

Inist Periodic Table of the Elements Trilingual Thesaurus

This trilingual thesaurus (French, English, Spanish) deals with the 118 chemical elements of the periodic table recognized by the IUPAC. It is aligned with ChEBI, wikidata, wikipedia, DBpedia.

MolMeDB: Molecules on Membranes Database

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


ChemTHEATRE is an online resource for browsing and analyzing curated and user-contributed data sets of environmental contaminants. ChemTHEATRE also stores metadata of the samples and of the experimental methods.

European Registry of Materials Identifier

Identifier project to uniquely identify nanomaterials, allowing them to identify materials in experimental designs, data, reports, project deliverables, and scholarly publications.

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