Characterisation of data resources for in silico modelling: benchmark datasets for ADME properties

KR Przybylak, JC Madden… - Expert Opinion on …, 2018 - Taylor & Francis
Introduction: The cost of in vivo and in vitro screening of ADME properties of compounds has
motivated efforts to develop a range of in silico models. At the heart of the development of …

Relative performance of volume of distribution prediction methods for lipophilic drugs with uncertainty in logP value

AL Coutinho, R Cristofoletti, F Wu, A Al Shoyaib… - Pharmaceutical …, 2024 - Springer
Purpose The goal was to assess, for lipophilic drugs, the impact of logP on human volume of
distribution at steady-state (VDss) predictions, including intermediate fut and Kp values, from …

Plasma vs heart tissue concentration in humans–literature data analysis of drugs distribution

Z Tylutki, S Polak - Biopharmaceutics & Drug Disposition, 2015 - Wiley Online Library
Little is known about the uptake of drugs into the human heart, although it is of great
importance nowadays, when science desires to predict tissue level behavior rather than to …

Prediction of drug distribution in rat and humans using an artificial neural networks ensemble and a PBPK model

P Paixão, N Aniceto, LF Gouveia, JAG Morais - Pharmaceutical research, 2014 - Springer
Purpose To develop a QSAR model, based on calculated molecular descriptors and an
Artificial Neural Networks Ensemble (ANNE), for the estimation of rat tissue-to-blood partition …

Prediction of the partition coefficient between adipose tissue and blood for environmental chemicals: from single QSAR models to an integrated approach

CI Cappelli, S Manganelli, C Toma… - Molecular …, 2021 - Wiley Online Library
The adipose tissue: blood partition coefficient is a key‐endpoint to predict the
pharmacokinetics of chemicals in humans and animals, since other organ: blood affinities …

Electrochemical quantification of the thermodynamic equilibrium constant of the tenoxicam-β-cyclodextrin inclusion complex formed on the surface of a poly-β …

DS Guzmán-Hernández, M Palomar-Pardavé… - Electrochimica …, 2014 - Elsevier
In this work it is shown that when a carbon paste electrode, CPE, is modified with a β-
cyclodextrin polymer, the tenoxicam oxidation becomes an adsorption controlled process …

Linear relationships between partition coefficients of different organic compounds and proteins in aqueous two-phase systems of various polymer and ionic …

NR da Silva, LA Ferreira, PP Madeira, JA Teixeira… - Polymers, 2020 - mdpi.com
Analysis of the partition coefficients of small organic compounds and proteins in different
aqueous two-phase systems under widely varied ionic compositions shows that logarithms …

Novel Methods to Assess the In Vivo and In Vitro Performance and Selection of Amorphous Solid Dispersions of Poorly-Water Soluble Drugs

ALM Coutinho - 2024 - search.proquest.com
The number of poorly water-soluble drugs in the pipeline has increased, and they are often
not well absorbed by the gastrointestinal tract. Amorphous solid dispersion (ASD) is an …

Analysis of the distribution of organic compounds and drugs between biological tissues in the framework of solute partitioning in aqueous two-phase systems

LA Ferreira, VN Uversky, BY Zaslavsky - Molecular BioSystems, 2016 - pubs.rsc.org
Partition coefficients of non-ionic essentially nonpolar compounds between air and rat
biological tissues and between blood and other tissues were examined and found to be …

Development towards prospective modelling of in vivo rabbit QTc prolongation

GJ Lewis - 2017 - stax.strath.ac.uk
This thesis describes a series of experimental studies (in vitro, ex vivo, in vivo) conducted
and integrated using modelling/scaling approaches to develop compartmental and …