SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules.

Détails

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Etat: Public
Version: Final published version
Licence: CC BY-NC 4.0
ID Serval
serval:BIB_37625953AF4B
Type
Article: article d'un périodique ou d'un magazine.
Collection
Publications
Institution
Titre
SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules.
Périodique
Nucleic acids research
Auteur⸱e⸱s
Daina A., Michielin O., Zoete V.
ISSN
1362-4962 (Electronic)
ISSN-L
0305-1048
Statut éditorial
Publié
Date de publication
02/07/2019
Peer-reviewed
Oui
Volume
47
Numéro
W1
Pages
W357-W364
Langue
anglais
Notes
Publication types: Journal Article ; Research Support, Non-U.S. Gov't
Publication Status: ppublish
Résumé
SwissTargetPrediction is a web tool, on-line since 2014, that aims to predict the most probable protein targets of small molecules. Predictions are based on the similarity principle, through reverse screening. Here, we describe the 2019 version, which represents a major update in terms of underlying data, backend and web interface. The bioactivity data were updated, the model retrained and similarity thresholds redefined. In the new version, the predictions are performed by searching for similar molecules, in 2D and 3D, within a larger collection of 376 342 compounds known to be experimentally active on an extended set of 3068 macromolecular targets. An efficient backend implementation allows to speed up the process that returns results for a druglike molecule on human proteins in 15-20 s. The refreshed web interface enhances user experience with new features for easy input and improved analysis. Interoperability capacity enables straightforward submission of any input or output molecule to other on-line computer-aided drug design tools, developed by the SIB Swiss Institute of Bioinformatics. High levels of predictive performance were maintained despite more extended biological and chemical spaces to be explored, e.g. achieving at least one correct human target in the top 15 predictions for >70% of external compounds. The new SwissTargetPrediction is available free of charge (www.swisstargetprediction.ch).
Mots-clé
Amino Acid Sequence, Animals, Binding Sites, Databases, Chemical, Datasets as Topic, Drug Discovery/methods, Humans, Internet, Ligands, Mice, Protein Binding, Protein Conformation, alpha-Helical, Protein Conformation, beta-Strand, Protein Interaction Domains and Motifs, Proteins/agonists, Proteins/antagonists & inhibitors, Proteins/chemistry, Proteins/metabolism, Rats, Small Molecule Libraries/chemistry, Small Molecule Libraries/pharmacology, Software
Pubmed
Web of science
Open Access
Oui
Création de la notice
25/05/2019 11:02
Dernière modification de la notice
15/01/2021 7:08
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