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Applying machine learning techniques for ADME-Tox prediction: a review
Introduction: Pharmacokinetics involves the study of absorption, distribution, metabolism,
excretion and toxicity of xenobiotics (ADME-Tox). In this sense, the ADME-Tox profile of a …
excretion and toxicity of xenobiotics (ADME-Tox). In this sense, the ADME-Tox profile of a …
Shedding light on the puzzle of drug-membrane interactions: Experimental techniques and molecular dynamics simulations
D Lopes, S Jakobtorweihen, C Nunes… - Progress in lipid …, 2017 - Elsevier
Lipid membranes work as barriers, which leads to inevitable drug-membrane interactions in
vivo. These interactions affect the pharmacokinetic properties of drugs, such as their …
vivo. These interactions affect the pharmacokinetic properties of drugs, such as their …
ADME properties evaluation in drug discovery: prediction of Caco-2 cell permeability using a combination of NSGA-II and boosting
The Caco-2 cell monolayer model is a popular surrogate in predicting the in vitro human
intestinal permeability of a drug due to its morphological and functional similarity with human …
intestinal permeability of a drug due to its morphological and functional similarity with human …
In Silico Assessment of ADME Properties: Advances in Caco-2 Cell Monolayer Permeability Modeling
One of the main goals of in silico Caco-2 cell permeability models is to identify those drug
substances with high intestinal absorption in human (HIA). For more than a decade, several …
substances with high intestinal absorption in human (HIA). For more than a decade, several …
Employing comparative QSAR techniques for the recognition of dibenzofuran and dibenzothiophene derivatives toward MMP-12 inhibition
Among various matrix metalloproteinases (MMPs), MMP-12 is one of the potential targets for
cancer and other diseases. However, none of the MMP-12 inhibitors has passed the clinical …
cancer and other diseases. However, none of the MMP-12 inhibitors has passed the clinical …
Development of a hierarchical support vector regression-based in silico model for caco-2 permeability
GH Ta, CS Jhang, CF Weng, MK Leong - Pharmaceutics, 2021 - mdpi.com
Drug absorption is one of the critical factors that should be taken into account in the process
of drug discovery and development. The human colon carcinoma cell layer (Caco-2) model …
of drug discovery and development. The human colon carcinoma cell layer (Caco-2) model …
Similar molecular descriptors determine the in vitro drug permeability in endothelial and epithelial cells
JJ Hakkarainen, J Pajander, R Laitinen… - International Journal of …, 2012 - Elsevier
Endothelial and epithelial cells are commonly used for assessing blood–brain barrier (BBB)
permeability of the drug candidates. However, the additional value provided by the …
permeability of the drug candidates. However, the additional value provided by the …
Asymmetric bioreduction of β-ketoesters derivatives by Kluyveromyces marxianus: influence of molecular structure on the conversion and enantiomeric excess
SSS Oliveira, ML Bello, CR Rodrigues… - Anais da Academia …, 2017 - SciELO Brasil
This study presents the bioreduction of six β-ketoesters by whole cells of Kluyveromyces
marxianus and molecular investigation of a series of 13 β-ketoesters by hologram …
marxianus and molecular investigation of a series of 13 β-ketoesters by hologram …
[PDF][PDF] Development of a hierarchical support vector regression-based in silico model for CACO-2 permeability. Pharmaceutics. 2021; 13: 174
GH Ta, CS Jhang, CF Weng, MK Leong - Regional Intestinal Drug …, 2021 - mdpi.com
Drug absorption is one of the critical factors that should be taken into account in the process
of drug discovery and development. The human colon carcinoma cell layer (Caco-2) model …
of drug discovery and development. The human colon carcinoma cell layer (Caco-2) model …
[PDF][PDF] In silico assessment of ADME properties: Advances in Caco-2 Cell Permeability Modeling
One of the main goals of in silico Caco-2 cell permeability models is to identify those drug
substances with high intestinal absorption in human (HIA). For more than a decade, several …
substances with high intestinal absorption in human (HIA). For more than a decade, several …