[HTML][HTML] Best practices in current models mimicking drug permeability in the gastrointestinal tract-An UNGAP review

JP O'Shea, P Augustijns, M Brandl, DJ Brayden… - European Journal of …, 2022 - Elsevier
The absorption of orally administered drug products is a complex, dynamic process,
dependant on a range of biopharmaceutical properties; notably the aqueous solubility of a …

The trends and future prospective of in silico models from the viewpoint of ADME evaluation in drug discovery

H Komura, R Watanabe, K Mizuguchi - Pharmaceutics, 2023 - mdpi.com
Drug discovery and development are aimed at identifying new chemical molecular entities
(NCEs) with desirable pharmacokinetic profiles for high therapeutic efficacy. The plasma …

DruMAP: A novel drug metabolism and pharmacokinetics analysis platform

H Kawashima, R Watanabe, T Esaki… - Journal of Medicinal …, 2023 - ACS Publications
We developed a novel drug metabolism and pharmacokinetics (DMPK) analysis platform
named DruMAP. This platform consists of a database for DMPK parameters and programs …

Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand-and structure-based virtual screening, in silico ADME, and molecular …

B Das, AT Mathew, ATK Baidya, B Devi, RR Salmon… - Molecular Diversity, 2023 - Springer
Alzheimer's disease (AD) is a severe, growing, multifactorial disorder affecting millions of
people worldwide characterized by cognitive decline and neurodegeneration. The …

Reliable prediction of Caco-2 permeability by supervised recursive machine learning approaches

G Falcón-Cano, C Molina, MÁ Cabrera-Pérez - Pharmaceutics, 2022 - mdpi.com
The heterogeneity of the Caco-2 cell line and differences in experimental protocols for
permeability assessment using this cell-based method have resulted in the high variability of …

Optimizing pharmacokinetic property prediction based on integrated datasets and a deep learning approach

X Wang, M Liu, L Zhang, Y Wang, Y Li… - Journal of Chemical …, 2020 - ACS Publications
Oral bioavailability (OBA)-related pharmacokinetic properties, such as aqueous solubility,
lipophilicity, and intestinal membrane permeability, play a significant role in drug discovery …

Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential …

B Devi, SS Vasishta, B Das, ATK Baidya, RS Rampa… - Molecular Diversity, 2024 - Springer
Protein tyrosine phosphatases (PTPs) are the group of enzymes that control both cellular
activity and the dephosphorylation of tyrosine (Tyr)-phosphorylated proteins. Dysregulation …

Utilizing public and private sector data to build better machine learning models for the prediction of pharmacokinetic parameters

M Kuroda, R Watanabe, T Esaki, H Kawashima… - Drug Discovery …, 2022 - Elsevier
One solution to compensate for the shortage of publicly available data is to collect more
quality-controlled data from the private sector through public–private partnerships. However …

Combined data-driven and mechanism-based approaches for human-intestinal-absorption prediction in the early drug-discovery stage

K Handa, S Sugiyama, M Kageyama, T Iijima - Digital Discovery, 2023 - pubs.rsc.org
It is important to precisely predict the intestinal absorption ratio (Fa) at an early stage in the
discovery of orally available drugs because it directly influences drug efficacy …

A public–private partnership to enrich the development of in silico predictive models for pharmacokinetic and cardiotoxic properties

H Komura, R Watanabe, H Kawashima, R Ohashi… - Drug Discovery …, 2021 - Elsevier
Highlights•A framework for a public-private (PP) partnership was established in Japan.•This
PP partnership consortium was constructed by private and public sectors.•Pharmacokinetic …