Health AI Central
Peer-Reviewed Publication
ACS Omega2026;11(9):14158-14167.March 10, 2026Journal Article

Toward a Mechanistic Framework for Intestinal Drug Permeability: Integrating In Silico Modeling with Biorelevant Assays.

Fábio J N Ferreira1, Tallita Marques Machado1, Fernanda Guilhon-Simplicio1,2
1Faculty of Pharmaceutical Sciences, Federal University of Amazonas, Manaus, Amazonas 69080-900, Brazil.
2Center for Innovation in Artificial Intelligence for Health (CIIA - Saúde/UFMG), Belo Horizonte 31270-901, Brazil.
PubMed PMC DOI PDF

Abstract

Predicting oral bioavailability remains a central challenge in pharmaceutical sciences, primarily limited by the phenomenological nature of traditional predictive models that provide correlations without mechanistic insight. While molecular dynamics (MD) simulations provide detailed atomistic insights into drug-membrane interactions, they require rigorous experimental validation. Conversely, biore…

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