References

Other databases

• PubChem: pubchem.ncbi.nlm.nih.gov
• ChemSpider: www.chemspider.com
• T3DB: www.t3db.ca
• KNApSAcK: www.knapsackfamily.com
• Food and drug administration: precision.fda.gov
• Wikidata: www.wikidata.org
• Kyoto Encyclopedia of Genes and Genomes: www.kegg.jp
• European Bioinformatics Institute: www.ebi.ac.uk
• CompTox Chemicals Dashboard: comptox.epa.gov
• Comparative Toxicogenomics Database: www.ctdbase.com
• Developmental therapeutics program: dtp.cancer.gov
• Molecular recognition database, BindingDB: www.bindingdb.org
• Wikipedia: en.wikipedia.org

QSAR Web servers and software

• VEGA.
  Software link: www.vegahub.eu/about-vegahub/

• VEGA-NRMEA.
  Software link: www.vegahub.eu/portfolio-item/vega-nrmea/

• vNN ADMET. Variable Nearest Neighbor.
  Web server link: vnnadmet.bhsai.org/vnnadmet/login.xhtml

• ADMETSAR2.
  Web server link: lmmd.ecust.edu.cn/admetsar2/

• PKCSM.
  Web server link: biosig.lab.uq.edu.au/pkcsm/prediction

• ADMETlab 2.0. Web server link: admetmesh.scbdd.com/

• SwissADME. Web server link: www.swissadme.ch/

Bibliography

• K.F Nielsen, J. Smedsgaard
  Fungal metabolite screening: database of 474 mycotoxins and fungal metabolites for dereplication by standardised liquid chromatography–UV–mass spectrometry methodology.
  J. Chromatogr. A. 2003.
  doi.org/10.1016/S0021-9673(03)00490-4
• M. Sulyok, D. Stadler, D. Steiner, R. Krska
  Validation of an LC-MS/MS-based dilute-and-shoot approach for the quantification of > 500 mycotoxins and other secondary metabolites in food crops: challenges and solutions.
  Anal. Bioanal. Chem. 2020;412:2607–2620
  doi.org/10.1007/s00216-020-02489-9
• D. Habauzit, P. Lemée, L.M. Botana, V. Fessard
  Toxicity Predictions for Mycotoxins: A Combined In Silico Approach on Enniatin-Like Cluster.
  Expo Health (2022)
  doi.org/10.1007/s12403-022-00492-2
• P. Lemée, V. Fessard, D. Habauzit
  Prioritization of mycotoxins based on mutagenicity and carcinogenicity evaluation using combined in silico QSAR methods. Environment Pollution.
  (2023) 323:121284
  doi.org/10.1016/j.envpol.2023.121284

Algorithms

• Smiles Drawer
  

  Daniel Probst and Jean-Louis Reymond
  SmilesDrawer: Parsing and Drawing SMILES-Encoded Molecular Structures Using Client-Side JavaScript.
  J. Chem. Inf. Model. 2018;58:1–7
  doi.org/10.1021/acs.jcim.7b00425

• Maphilight
  

  github.com/kemayo/maphilight

• RWD Image Maps
  

  github.com/stowball/jQuery-rwdImageMaps

Acknowledgements

We are grateful to Pierre Lemée and to Alkante for the Webserver development.