SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules.

Détails

Ressource 1Télécharger: srep42717.pdf (1280.77 [Ko])
Etat: Serval
Version: Final published version
ID Serval
serval:BIB_8806AF61D608
Type
Article: article d'un périodique ou d'un magazine.
Sous-type
Synthèse (review): revue aussi complète que possible des connaissances sur un sujet, rédigée à partir de l'analyse exhaustive des travaux publiés.
Collection
Publications
Titre
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules.
Périodique
Scientific reports
Auteur(s)
Daina A., Michielin O., Zoete V.
ISSN
2045-2322 (Electronic)
ISSN-L
2045-2322
Statut éditorial
Publié
Date de publication
03/03/2017
Peer-reviewed
Oui
Volume
7
Pages
42717
Langue
anglais
Notes
Publication types: Journal Article ; Research Support, Non-U.S. Gov't
Publication Status: epublish
Résumé
To be effective as a drug, a potent molecule must reach its target in the body in sufficient concentration, and stay there in a bioactive form long enough for the expected biologic events to occur. Drug development involves assessment of absorption, distribution, metabolism and excretion (ADME) increasingly earlier in the discovery process, at a stage when considered compounds are numerous but access to the physical samples is limited. In that context, computer models constitute valid alternatives to experiments. Here, we present the new SwissADME web tool that gives free access to a pool of fast yet robust predictive models for physicochemical properties, pharmacokinetics, drug-likeness and medicinal chemistry friendliness, among which in-house proficient methods such as the BOILED-Egg, iLOGP and Bioavailability Radar. Easy efficient input and interpretation are ensured thanks to a user-friendly interface through the login-free website http://www.swissadme.ch. Specialists, but also nonexpert in cheminformatics or computational chemistry can predict rapidly key parameters for a collection of molecules to support their drug discovery endeavours.
Mots-clé
Drug Discovery/methods, Small Molecule Libraries/adverse effects, Small Molecule Libraries/chemistry, Small Molecule Libraries/pharmacokinetics, Small Molecule Libraries/pharmacology, Software
Pubmed
Web of science
Open Access
Oui
Création de la notice
14/03/2017 12:49
Dernière modification de la notice
08/05/2019 21:31
Données d'usage