ADME chemicals conformal prediction in silico machine learning pharmacokinetics prediction toxicokinetics

Journal

Xenobiotica; the fate of foreign compounds in biological systems
ISSN: 1366-5928
Titre abrégé: Xenobiotica
Pays: England
ID NLM: 1306665

Informations de publication

Date de publication:
Feb 2022
Historique:
pubmed: 4 3 2022
medline: 23 4 2022
entrez: 3 3 2022
Statut: ppublish

Résumé

Pharmacokinetic/toxicokinetic (PK/TK) information for chemicals in humans is generally lacking. Here we applied machine learning, conformal prediction and a new physiologically-based PK/TK model for prediction of the human PK/TK of 65 chemicals from different classes, including carcinogens, food constituents and preservatives, vitamins, sweeteners, dyes and colours, pesticides, alternative medicines, flame retardants, psychoactive drugs, dioxins, poisons, UV-absorbents, surfactants, solvents and cosmetics.About 80% of the main human PK/TK (fraction absorbed, oral bioavailability, half-life, unbound fraction in plasma, clearance, volume of distribution, fraction excreted) for the selected chemicals was missing in the literature. This information was now added (from

Identifiants

pubmed: 35238270
doi: 10.1080/00498254.2022.2049397
doi:

Substances chimiques

Pharmaceutical Preparations 0

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

113-118

Auteurs

Urban Fagerholm (U)

Prosilico AB, Huddinge, Sweden.

Sven Hellberg (S)

Prosilico AB, Huddinge, Sweden.

Jonathan Alvarsson (J)

Department of Pharmaceutical Biosciences and Science for Life Laboratory, Uppsala University, Uppsala, Sweden.

Ola Spjuth (O)

Department of Pharmaceutical Biosciences and Science for Life Laboratory, Uppsala University, Uppsala, Sweden.

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Classifications MeSH