Perspectives on the use of machine learning for ADME prediction at AstraZeneca.
Xenobiotica
; 54(7): 368-378, 2024 Jul.
Article
em En
| MEDLINE
| ID: mdl-39166404
ABSTRACT
A drug's pharmacokinetic (PK) profile will determine its dose and the frequency of administration as well as the likelihood of observing any adverse drug reactions.It is important to understand these PK properties as early as possible in the drug discovery process, ideally, to accurately predict these prior to synthesising the molecule leading to significant improvements in efficiency.In this paper, we describe the approaches used within AstraZeneca to improve our ability of predicting the preclinical and human pharmacokinetic profiles of novel molecules using machine learning and artificial intelligence.We will show how combining chemical structure-based approaches with experimentally derived properties enables improved predictions of in vivo pharmacokinetics and can be extended to molecules that go beyond the classical Lipinski's rule-of-five space.We will also discuss how combining these in vitro and in vivo predictive models could ultimately improve our ability to predict the human outcome at the point of chemical design.
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Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Aprendizado de Máquina
Limite:
Humans
Idioma:
En
Revista:
Xenobiotica
Ano de publicação:
2024
Tipo de documento:
Article