This is a list of websites that contain lists of chemicals, or databases of chemical information. There is further detail on the content of these and other resources in a Wikibook of information sources.
abbreviation | full name | operator | selects | contains | id prefix | quality | link | entries |
---|---|---|---|---|---|---|---|---|
ACToR | Environmental Protection Agency | toxicology information; occurrence | "ACToR". | 893,280 | ||||
AtomWork | Inorganic Material Database | National Institute for Materials Science | crystal structures | "AtomWork" . | 82,000 | |||
Beilstein | Beilstein database | Elsevier | organic compounds | properties | closed access | |||
BIAdb | 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 | "BindingMOAD". | 36047 | ||||
BMDB | Bovine Metabolome Database | Collaborative Drug Discovery | BMDB | manually selected and checked | "BMDB". | 7859 | ||
BMRB | Biological Magnetic Resonance Data Bank | University of Wisconsin | biological molecules including ligands, cofactors, peptides, saccharides | NMR spectroscopy | "BMRB". | |||
BRENDA | Technical University of Braunschweig | enzymes ligands | "BRENDA". | |||||
Carotenoids Database | carotenoids | CA | "Carotenoids". | 1195 | ||||
CCCBDB | Computational Chemistry Comparison and Benchmark DataBase | National Institute of Standards and Technology | gas phase molecules | "CCCDBD" | 2069 | |||
CCRIS | Chemical Carcinogenesis Research Information System | National Library of Medicine | substances that affect tumors | CCRIS | from primary literature, reviewed by experts | "CCRIS subset of PubChem". | 9562 [1] [2] | |
CDD Public | drug candidates | limited access | 3,000,000 | |||||
ChEBI | Chemical Entities of Biological Interest | ELIXIR | small chemical compounds | from PDBeChem ChEMBL KEGG IntEnz | "ChEBI". | 60,000 | ||
Chematica | Merck | organic chemicals | reaction pathway calculation; Beilstein CAS SMILES | proprietary | 7,000,000 | |||
ChEMBL | Chemicals from European Molecular Biology Laboratory | EMBL | molecules with drug-like properties | "ChEMBL". | 1,961,000 | |||
cheML.io | Departments of Computer Science and Chemistry at Nazarbayev University | de novo molecules generated by ML models | SMILES, computed properties | artificially generated | "cheML.io". [3] | 2,800,000 | ||
ChemDB | chemical database | small molecules | "ChemDB". | 5,000,000 | ||||
ChemExper | Chemexper Chemical Directory | catalogue chemicals | CASno Structure SMILES | "ChemExper". | ||||
Chemical Book | East West University | commercially available compounds | CASno, suppliers, properties | "Chemical Book". | 200,000 | |||
Chemical Register | from 20,000 vendors | CASno mainly from larger-scale suppliers | "Chemical Register". | 1,750,000 | ||||
ChemIDplus | National Library of Medicine | other NLM databases; regulated substances | CASNo UNII structure | https://chem.nlm.nih.gov/chemidplus/chemidlite.jsp | 400,000 | |||
ChemSpider | Royal Society of Chemistry | from 275 data sources | "ChemSpider". | 88,000,000 | ||||
COD | Crystallography Open Database | Vilnius University | small molecules (open source) | crystal structure atomic coordinates | COD | curated | "COD". | 478,715 |
Common Chemistry | American Chemical Society | structure CAS SMILES InCh | https://commonchemistry.cas.org/ [4] | ~500,000 | ||||
Compendium of Pesticide Common Names | British Crop Production Council | Pesticides with ISO common names | structure, CASNo, IUPAC name, SMILES, InChI | curated | "Compendium of Pesticide Common Names". | 1,800 | ||
CompTox | CompTox Chemicals Dashboard | US Environmental Protection Agency | chemicals evaluated for potential health risks | "CompTox". | ||||
CosIng | Cosmetic Ingredients | European Commission | cosmetic ingredients | "CosIng". | ||||
CrystalWorks | Science and Technology Facilities Council | "CrystalWorks" . | ||||||
CSD | Cambridge Structural Database | Cambridge Crystallographic Data Centre | "CSD". | 1,038,250 | ||||
CSDB | Carbohydrate Structure Database | Zelinsky Institute of Organic Chemistry | carbohydrates | structures references | CSDB ID | "CSDB". | ||
CTD | Comparative Toxicogenomics Database | Department of Biological Sciences at North Carolina State University | MeSH CASNo ChEBI PubChem genes, pathways | "CTD". | ||||
DDB | Dortmund Data Bank | pure compounds, mixtures, gas hydrates | physical properties | "DDB" . | ||||
Dissociation Constants | IUPAC Digitized pKa Dataset | IUPAC | dissociation constants | "Dissociation Constants". GitHub . | ||||
DETHERM | DECHEMA | thermophysical properties | "DETHERM" . | 75,000 | ||||
DrugBank | University of Alberta | drugs | "DrugBank". | |||||
DrugCentral | pharmaceuticals | products containing substance | "DrugCentral". | |||||
DTP/NCI | DTP Open Compound collection | National Cancer Institute Development Therapeutics Program | Cancer therapeutics | Cancer Chemotherapy National Service Center number | "DTP/NCI". | 250,000 | ||
ECHA | REACH database | European Chemicals Agency | EINECS ELINCS NLP | CASNo HPhrases pictograms tonnage | "ECHA/REACH". | 245,000 | ||
EAWAG-BBD | Biocatalysis/Biodegradation Database | Eawag: Swiss Federal Institute of Aquatic Science and Technology | CAS SMILES pubchem pathways | "EAWAG-BBD". | 1396 | |||
eMolecules | drug screening chemicals | list of suppliers and catalog numbers | "eMolecules". | 8,000,000 [5] | ||||
ENCS | Japanese Existing and New Chemical Substances Inventory | regulated chemicals | "ENCS (in Japanese)". | |||||
Evaluated Kinetic Data | IUPAC | rate constants | curated | "Evaluated Kinetic Data". | ||||
FDA SRS | Food and Drug Administration Substance Registration System | U.S. National Library of Medicine | ingredients in FDA regulated products | UNII inchikey | "FDA SRS". | 781,000 | ||
FEMA | Flavor Ingredient Library | Flavor and Extract Manufacturers Association | CAS CFR FEMA number | "FEMA". | ||||
FooDB | Food Database | University of Alberta | Food components and additives | "FooDB". | 70926 | |||
GlyTouCan | international glycan structure repository | Ministry of Education, Culture, Sports, Science & Technology | glycans | WURCS GlycoCT PubChem CID | G | "Glycan Repository". | 122194 | |
Gmelin | Gmelin database | Elsevier | inorganic and organometallic compounds | closed access | 1,500,000 | |||
G-SRS | Global Substance Registration System | CAS PubChem ChEMBL INN UNII | "G-SRS". | 109,260 | ||||
GMD | Golm Metabolome Database | GC/MS of metabolites | "GMD". | |||||
Guide to PHARMACOLOGY | IUPHAR | drugs and targets | INN CAS ChEBI ChEMBL DrugBank PubChem | "Guide to PHARMACOLOGY". | ||||
Henry's law constants | Max Planck Institute for Chemistry | volatile compounds | Henry's law constants | from literature | "Henry's law constants". | 46434 | ||
HMDB | Human Metabolome Database | Genome Canada | metabolites found in the human body | biochemical data, clinical data | HMDB | "HMDB". | 114,222 [6] | |
HugeMDB | Huge Molecular Database | Elegant Mathematics LLC | Small molecules (most of entries have <100 atoms) | major conformers with its 3D and easy search on them | M | good correlated with PubChem on data that is available on PubChem | "HugeMDB". | 102 million |
ICSC | ILO International Chemical Safety Cards | International Labour Organization | CAS, EC number, UNnumber | "ICSC". | 1784 | |||
ICSD | Inorganic Crystal Structure Database | FIZ Karlsruhe GmbH | "ICSD". | 161,030 | ||||
IEDB | Immune Epitope Database | National Institute of Allergy and Infectious Diseases | Epitopes mainly peptides and carbohydrates | "IEDB". | 3,002 non-peptides | |||
IUPAC-NIST Solubility Database | https://srdata.nist.gov/solubility/index.aspx | |||||||
JECDB | Japan Existing Chemical Database | CAS EINECS RTECS SDBS TSCA graph of number of articles per year | "JECDB". | |||||
J-GLOBAL | Nikaji | Japan Science and Technology Agency | "J-GLOBAL". | |||||
KEGG | Kyoto Encyclopedia of Genes and Genomes | Kyoto University Bioinformatics Center | Compounds Glycans (also enzymes, reactions, pathways) | CAS ChEBI ChEMBL MASSBANK NIKKAJI PubChem PDB-CCD | "KEGG". | |||
Ki Database | PDSP | ligand binding | "Ki Database". | |||||
KNApSAcK | Nara Institute of Science and Technology | InChI CAS SMILES organisms | C00 | "KNApSAcK". | ||||
LINCS | Library of Integrated Network-based Cellular Signatures | small molecules | PubChem ChEMBL SMILES InChI | LSM | "LINCS". | 43,700 | ||
LipidBank | Japanese Conference on the Biochemistry of Lipids | lipids | "LipidBank". | 7,009 | ||||
LMSD | LIPID MAPS Structure Database | Lipids | HMDB ChEBI PubChem InChI | LMFA | "LMSD". | 44701 | ||
LOLI | List of Lists | safety data sheets, regulation | "LOLI" . | |||||
Mcule | supplied chemicals | InChI, SMILES, SDF, physichochemical properties | "Mcule". | 45,000,000 | ||||
MediaDB | Institute for Systems Biology | growth media | "MediaDB". | 288 | ||||
Merck Index | Royal Society of Chemistry | drugs | "Merck-Index" . | 11,500 | ||||
MeSH | Medical Subject Headings | US National Library of Medicine | biomedical thesaurus | hierarchy of descriptors to literature with MeSH ID | "MeSH". | |||
MetaCyc | SRI International | metabolic pathways; metabolites | "MetaCyc". | |||||
MetaboLights | EMBL-EBI | MTBL | "MetaboLights". | |||||
MetaNetX | SIB Swiss Institute of Bioinformatics | metabolic networks, metabolites, biochemical reactions, cellular compartments | metabolic models, SBML, InChI, InChIKey, SMILES | MNXM | unified namespace for metabolites and biochemical reactions in the context of metabolic models | "MetaNetX". | 240 metabolic models, 1292154 metabolites, 74613 reactions, 44 compartments | |
METLIN | Metabolite and Chemical Entity Database | tandem mass spectrometry of metabolites | "METLIN" . | 960,000 | ||||
MINAS | Metal Ions in Nucleic AcidS | University of Zurich | https://www.minas.uzh.ch/ | |||||
ModelSeed | KEGG MetaCyc metabolic pathways | CPD | "ModelSeed" . | |||||
MolPort | catalog chemicals | "MolPort". | ||||||
MoNA | Mass Bank of North America | mass spectra | splash legg chemspider pubchem chebi CAS | "MoNA". | 200,000 | |||
npatlas | The Natural Products Atlas | Simon Fraser University | microbial and fungal products | smiles, organism | NPA | npatlas [7] | 33434 | |
NIOSH pocket guide | NIOSH Pocket Guide to Chemical Hazards | National Institute for Occupational Safety and Health | commonly used chemicals | exposure limits | "NIOSH". | 677 | ||
NIST Webbook | NIST Chemistry Webbook | National Institute of Standards and Technology | spectra CAS ionization energy mass spectrum, InChI | C+CAS | "NIST Webbook". | |||
NMRShiftDB | University of Cologne | organic | nuclear magnetic resonance spectra | "NMRShiftDB". | 43,581 | |||
NORMAN SLE | NORMAN Suspect List Exchange | environmental monitoring | "NORMAN SLE". | 110,000 | ||||
OrgSyn | Organic Syntheses | Organic Syntheses, Inc. | Reliable chemical reactions | Searchable experimental procedures | Peer reviewed | "OrgSyn search". | ||
PDB PDBe | Protein Data Bank in Europe | EMBL-EBI | has some chemicals as well as proteins | "PDBe". | ||||
PATENTSCOPE | WIPO | "PATENTSCOPE". | 16,000,000 | |||||
PDB | RSCB Protein Data Bank | "PDB". | 166,891 | |||||
PharmGKB | Shriram Center for Bioengineering and Chemical Engineering | drugs targets | prescribing info | curated | "PharmGKB". | |||
Phenol-Explorer | polyphenols found in food | "Phenol-Explorer". | 500 | |||||
Phosida | PHOsphorylation SIte DAtabase | protein modifications | "Phosida". | |||||
PoLyInfo | Polymer Database | National Institute for Materials Science | physical properties | "PoLyInfo" . | 26,000 | |||
PPDB | Pesticide Properties Database | Agriculture & Environment Research Unit, University of Hertfordshire | Pesticides and their metabolites | Chemical structure, physicochemical properties, human health and ecotoxicological data | curated | "PPDB". | 2000 [8] | |
ProCarDB | Prokaryotic Bacterial Carotenoid DataBase | IMTECH | spectra references | "ProCarDB". | 1800 | |||
PubChem | National Library of Medicine National Center for Biotechnology Information | from 748 data sources | Structures, Names and Identifiers, Chemical and Physical Properties, Spectral Information, Related Records, Chemical Vendors, Pharmacology and Biochemistry, Use and Manufacturing, Safety and Hazards, Toxicity, Literature, Patents, Biomolecular Interactions and Pathways, Biological Test Results | "PubChem". | 103,000,000 | |||
Reaxys | Elsevier | chemical compounds | Searchable chemical reactions | "About Reaxys" . | 118,000,000 | |||
Ref-DB | Re-referenced Protein Chemical shift Database | proteins from BioMagResBank | Re-referenced NMR shift | "Ref-DB". | 2162 | |||
Rhea | Swiss Institute of Bioinformatics | biochemical reactions | ChEBI | curated | "Rhea". | |||
RÖMPP | Thieme Gruppe | "RÖMPP" . | ||||||
RTECS | Registry of Toxic Effects of Chemical Substances | Dassault Systèmes | Toxicity, Literature | "Biovia-RTECS" . | 160,000 | |||
RxNav | U.S. National Library of Medicine | drugs | interactions | "RxNav". | ||||
SciFinder | Chemical Abstracts Service of American Chemical Society | organic, inorganic chemicals, proteins | CASNo | paid access only | 130,000,000 | |||
ScrubChem | scraped from PubChem | "ScrubChem" . | 2,282,992 | |||||
SDBS | Spectral Database for Organic Compounds | National Institute of Advanced Industrial Science and Technology (AIST), Japan | Organic compounds | Spectra:IR Raman MASS ESR 1H NMR 13C NMR | SDBS No | curated | "SDBS". | 34,000 |
Serum Metabolome Database | The Metabolomics Innovation Centre | found in blood serum | "Serum Metabolome DB". | 4,651 | ||||
Solvent Selection Tool | ACS Green Chemistry Institute | Solvents | Principal components analysis of physical properties | curated | "Solvent Selection Tool". | 272 [9] | ||
SPRESIweb | InfoChem Gesellschaft für chemische Information mbH | organic molecules and reactions | organic structures | from literature | "SPRESI" . | 5,800,000 | ||
SpringerMaterials | Springer | solid materials | CAS InChI physical properties | from literature | "SpringerMaterials" . | 155,165 + 494,942 | ||
STITCH | EMBL | from Biocarta, BioCyc, GO, KEGG, and Reactome | Chemical-Protein Interactions | curated and predicted | "STITCH". | 500,000 | ||
SuperDRUG2 | Structural Bioinformatics Group | drugs targets | targets, dose, side effects, Canonical SMILES, Standard InChI, Standard InChIKey, DrugBank, ChEMBL, DrugCentral, KEGG, PubChem, CASRN | SD | "SuperDRUG2". | 4,600 | ||
Super Natural II | natural product chemicals | SMILES vendors | SN00 | "Super Natural II". | 325,508 | |||
SureChEMBL | European Molecular Biology Laboratory | substances in patents | patent text | "SureChEMBL". | ||||
SwissLipids | Swiss Institute of Bioinformatics | lipids | SLM: | "SwissLipids". | ||||
TDR Targets | Tropical Disease Research | Trypanosomatics Laboratory | drugs and targets | "TDR Targets". | 2,000,000 | |||
TTD | Therapeutic Targets Database | Zhejiang University | drugs and targets | SMILES InChI CAS PubChem | "TTD". | 37,316 | ||
T3DB | Toxin and Toxin-Target Database Toxic Exposome Database | University of Alberta | toxins and toxin targets | T3D | "T3DB". | 3,678 | ||
UniProt | UniProt Knowledgebase | proteins | sequence, modifications, location, organism, similar | "UniProt". | ||||
US DOT | US Department of transport | Emergency response guidebook DOT + others | bulk transported chemicals | UNnumber United Nations ID number, hazard response guide | "Emergency response guidebook" (PDF). | 3000 | ||
UV/VIS Spectral Atlas | The MPI-Mainz UV/VIS spectral atlas of gaseous molecules of atmospheric interest | Max Planck Institute for Chemistry | gaseous molecules | absorption cross sections | from literature | "UV/VIS Spectral Atlas". | 7313 | |
YMDB | Yeast Metabolome Database | The Metabolomics Innovation Centre | metabolites of yeast | 48 data fields | YMDB | "YMDB". | 16042 | |
ZINC | ZINC is not commercial | University of California, San Francisco | purchasable substances | EPA DSS TOX, ChEMBL, HMDB, KEGG, PDB, SMILES | "ZINC". | 200,000,000 |
A carcinogen is any substance, radionuclide, or radiation that promotes carcinogenesis. This may be due to the ability to damage the genome or to the disruption of cellular metabolic processes. Several radioactive substances are considered carcinogens, but their carcinogenic activity is attributed to the radiation, for example gamma rays and alpha particles, which they emit. Common examples of non-radioactive carcinogens are inhaled asbestos, certain dioxins, and tobacco smoke. Although the public generally associates carcinogenicity with synthetic chemicals, it is equally likely to arise from both natural and synthetic substances. Carcinogens are not necessarily immediately toxic; thus, their effect can be insidious.
Butylated hydroxytoluene (BHT), also known as dibutylhydroxytoluene, is a lipophilic organic compound, chemically a derivative of phenol, that is useful for its antioxidant properties. BHT is widely used to prevent free radical-mediated oxidation in fluids and other materials, and the regulations overseen by the U.S. F.D.A.—which considers BHT to be "generally recognized as safe"—allow small amounts to be added to foods. Despite this, and the earlier determination by the National Cancer Institute that BHT was noncarcinogenic in an animal model, societal concerns over its broad use have been expressed. BHT has also been postulated as an antiviral drug, but as of December 2022, use of BHT as a drug is not supported by the scientific literature and it has not been approved by any drug regulatory agency for use as an antiviral.
A CAS Registry Number is a unique identification number, assigned by the Chemical Abstracts Service (CAS) in the US to every chemical substance described in the open scientific literature, in order to index the substance in the CAS Registry. This registry includes all substances described since 1957, plus some substances from as far back as the early 1800s; it is a chemical database that includes organic and inorganic compounds, minerals, isotopes, alloys, mixtures, and nonstructurable materials. CAS RNs are generally serial numbers, so they do not contain any information about the structures themselves the way SMILES and InChI strings do.
Metabolomics is the scientific study of chemical processes involving metabolites, the small molecule substrates, intermediates, and products of cell metabolism. Specifically, metabolomics is the "systematic study of the unique chemical fingerprints that specific cellular processes leave behind", the study of their small-molecule metabolite profiles. The metabolome represents the complete set of metabolites in a biological cell, tissue, organ, or organism, which are the end products of cellular processes. Messenger RNA (mRNA), gene expression data, and proteomic analyses reveal the set of gene products being produced in the cell, data that represents one aspect of cellular function. Conversely, metabolic profiling can give an instantaneous snapshot of the physiology of that cell, and thus, metabolomics provides a direct "functional readout of the physiological state" of an organism. There are indeed quantifiable correlations between the metabolome and the other cellular ensembles, which can be used to predict metabolite abundances in biological samples from, for example mRNA abundances. One of the ultimate challenges of systems biology is to integrate metabolomics with all other -omics information to provide a better understanding of cellular biology.
The metabolome refers to the complete set of small-molecule chemicals found within a biological sample. The biological sample can be a cell, a cellular organelle, an organ, a tissue, a tissue extract, a biofluid or an entire organism. The small molecule chemicals found in a given metabolome may include both endogenous metabolites that are naturally produced by an organism as well as exogenous chemicals that are not naturally produced by an organism.
A biological target is anything within a living organism to which some other entity is directed and/or binds, resulting in a change in its behavior or function. Examples of common classes of biological targets are proteins and nucleic acids. The definition is context-dependent, and can refer to the biological target of a pharmacologically active drug compound, the receptor target of a hormone, or some other target of an external stimulus. Biological targets are most commonly proteins such as enzymes, ion channels, and receptors.
N-Nitrosonornicotine (NNN) is a tobacco-specific nitrosamine produced during the curing and processing of tobacco.
ChemSpider is a freely accessible online database of chemicals owned by the Royal Society of Chemistry. It contains information on more than 100 million molecules from over 270 data sources, each of them receiving a unique identifier called ChemSpider Identifier.
The Reference Sequence (RefSeq) database is an open access, annotated and curated collection of publicly available nucleotide sequences and their protein products. RefSeq was introduced in 2000. This database is built by National Center for Biotechnology Information (NCBI), and, unlike GenBank, provides only a single record for each natural biological molecule for major organisms ranging from viruses to bacteria to eukaryotes.
Receptor expression-enhancing protein 5 is a protein that in humans is encoded by the REEP5 gene. Receptor Expression Enhancing Protein is a protein encoded for in Humans by the REEP5 gene.
Druggability is a term used in drug discovery to describe a biological target that is known to or is predicted to bind with high affinity to a drug. Furthermore, by definition, the binding of the drug to a druggable target must alter the function of the target with a therapeutic benefit to the patient. The concept of druggability is most often restricted to small molecules but also has been extended to include biologic medical products such as therapeutic monoclonal antibodies.
The Human Metabolome Database (HMDB) is a comprehensive, high-quality, freely accessible, online database of small molecule metabolites found in the human body. It bas been created by the Human Metabolome Project funded by Genome Canada and is one of the first dedicated metabolomics databases. The HMDB facilitates human metabolomics research, including the identification and characterization of human metabolites using NMR spectroscopy, GC-MS spectrometry and LC/MS spectrometry. To aid in this discovery process, the HMDB contains three kinds of data: 1) chemical data, 2) clinical data, and 3) molecular biology/biochemistry data (Fig. 1–3). The chemical data includes 41,514 metabolite structures with detailed descriptions along with nearly 10,000 NMR, GC-MS and LC/MS spectra.
Anne M. Andrews is an American academic, the Richard Metzner Endowed Chair in Clinical Neuropharmacology, Professor of Chemistry & Biochemistry, and Professor of Psychiatry & Behavioral Sciences at the University of California, Los Angeles. Andrews is known for her work on the study of the serotonin system with a special focus on how the serotonin transporter modulates complex behaviors including anxiety, mood, stress responsiveness, and learning and memory.
Gabriela S. Schlau-Cohen is a Thomas D. and Virginia W. Cabot Career Development Associate Professor at MIT in the Department of Chemistry.
David S. Wishart is a Canadian researcher and a Distinguished University Professor in the Department of Biological Sciences and the Department of Computing Science at the University of Alberta. Wishart also holds cross appointments in the Faculty of Pharmacy and Pharmaceutical Sciences and the Department of Laboratory Medicine and Pathology in the Faculty of Medicine and Dentistry. Additionally, Wishart holds a joint appointment in metabolomics at the Pacific Northwest National Laboratory in Richland, Washington. Wishart is well known for his pioneering contributions to the fields of protein NMR spectroscopy, bioinformatics, cheminformatics and metabolomics. In 2011, Wishart founded the Metabolomics Innovation Centre (TMIC), which is Canada's national metabolomics laboratory.
Lacto-N-tetraose is a complex sugar found in human milk. It is one of the few characterized human milk oligosaccharides (HMOs) and is enzymatically synthesized from the substrate lactose. It is biologically relevant in the early development of the infant gut flora.
5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile, also known as ROY (red-orange-yellow), is an organic compound which is a chemical intermediate to the drug olanzapine. It has been the subject of intensive study because it can exist in multiple well-characterised crystalline polymorphic forms.
B. Jill Venton is a professor of chemistry at University of Virginia, where she serves as the department chair since 2019. Venton's research focuses on developing analytical chemistry methods to enable detection of molecules in the brain.
Secernin-3 (SCRN3) is a protein that is encoded by the human SCRN3 gene. SCRN3 belongs to the peptidase C69 family and the secernin subfamily. As a part of this family, the protein is predicted to enable cysteine-type exopeptidase activity and dipeptidase activity, as well as be involved in proteolysis. It is ubiquitously expressed in the brain, thyroid, and 25 other tissues. Additionally, SCRN3 is conserved in a variety of species, including mammals, birds, fish, amphibians, and invertebrates. SCRN3 is predicted to be an integral component of the cytoplasm.
SIRIUS is a Java-based open-source software for the identification of small molecules from fragmentation mass spectrometry data without the use of spectral libraries. It combines the analysis of isotope patterns in MS1 spectra with the analysis of fragmentation patterns in MS2 spectra. SIRIUS is the umbrella application comprising CSI:FingerID, CANOPUS, COSMIC and ZODIAC.