Computational approaches in preclinical studies on drug discovery and development

F Wu, Y Zhou, L Li, X Shen, G Chen, X Wang… - Frontiers in …, 2020 - frontiersin.org
Because undesirable pharmacokinetics and toxicity are significant reasons for the failure of
drug development in the costly late stage, it has been widely recognized that drug ADMET …

Physiologically based pharmacokinetic modelling for first-in-human predictions: an updated model building strategy illustrated with challenging industry case studies

NA Miller, MB Reddy, AT Heikkinen, V Lukacova… - Clinical …, 2019 - Springer
Physiologically based pharmacokinetic modelling is well established in the pharmaceutical
industry and is accepted by regulatory agencies for the prediction of drug–drug interactions …

Evaluation of the success of high-throughput physiologically based pharmacokinetic (HT-PBPK) modeling predictions to inform early drug discovery

D Naga, N Parrott, GF Ecker… - Molecular …, 2022 - ACS Publications
Minimizing in vitro and in vivo testing in early drug discovery with the use of physiologically
based pharmacokinetic (PBPK) modeling and machine learning (ML) approaches has the …

The development process for discovery and clinical advancement of modern antimalarials

TD Ashton, SM Devine, JJ Mohrle, B Laleu… - Journal of Medicinal …, 2019 - ACS Publications
Malaria is a devastating disease caused by Plasmodium parasites, resulting in
approximately 435000 deaths in 2018. The impact of malaria is compounded by the …

In silico resources to assist in the development and evaluation of physiologically-based kinetic models

JC Madden, G Pawar, MTD Cronin, S Webb… - Computational …, 2019 - Elsevier
Since their inception in pharmaceutical applications, physiologically-based kinetic (PBK)
models are increasingly being used across a range of sectors, such as safety assessment of …

Computational modeling of human oral bioavailability: what will be next?

MÁ Cabrera-Pérez, H Pham-The - Expert opinion on drug …, 2018 - Taylor & Francis
Introduction: The oral route is the most convenient way of administrating drugs. Therefore,
accurate determination of oral bioavailability is paramount during drug discovery and …

The adsorption effects of biochar on carbofuran in water and the mixture toxicity of biochar-carbofuran in rats

N Cao, X Zong, X Guo, X Chen, D Nie, L Huang, L Li… - Chemosphere, 2024 - Elsevier
Carbofuran, a widely used carbamate insecticide, is frequently detected in water. In this
study, a high-performance adsorbent (WAB4) for carbofuran was obtained from laboratory …

A deep neural network: mechanistic hybrid model to predict pharmacokinetics in rat

F Führer, A Gruber, H Diedam, AH Göller… - Journal of computer …, 2024 - Springer
An important aspect in the development of small molecules as drugs or agrochemicals is
their systemic availability after intravenous and oral administration. The prediction of the …

[图书][B] Physiologically Based Pharmacokinetic (PBPK) Modeling: methods and applications in toxicology and risk assessment

JW Fisher, JM Gearhart, Z Lin - 2020 - books.google.com
Physiologically Based Pharmacokinetic (PBPK) Modeling: Methods and Applications in
Toxicology and Risk Assessment presents foundational principles, advanced techniques …

Assessing dose-exposure–response relationships of miltefosine in adults and children using physiologically-based pharmacokinetic modeling approach

SJ Madu, K Wang, SK Chirumamilla, DB Turner… - Pharmaceutical …, 2023 - Springer
Objectives Miltefosine is the first and only oral medication to be successfully utilized as an
antileishmanial agent. However, the drug is associated with differences in exposure patterns …