Computer methods and programs in biomedicine
Jan 15, 2021
BACKGROUND AND OBJECTIVE: The purpose of this study was to develop a quantitative structure-activity relationship (QSAR) model for the prediction of blood brain barrier (BBB) permeability by using artificial neural networks (ANN) in combination with ...
Permeation through the blood-brain barrier (BBB) is among the most important processes controlling the pharmacokinetic properties of drugs and other bioactive compounds. Using the fragmental (substructural) descriptors representing the occurrence num...
The intra-axonal water exchange time (τ), a parameter associated with axonal permeability, could be an important biomarker for understanding and treating demyelinating pathologies such as Multiple Sclerosis. Diffusion-Weighted MRI (DW-MRI) is sensiti...
The rapid development of computational methods and the increasing volume of chemical and biological data have contributed to an immense growth in chemical research. This field of study is known as "chemoinformatics," which is a discipline that uses m...
The in vitro-in vivo extrapolation (IVIVE) approach for predicting total plasma clearance (CL) has been widely used to rank order compounds early in discovery. More recently, a computational machine learning approach utilizing physicochemical descrip...
International journal of molecular sciences
May 19, 2020
The vast majority of marketed drugs are orally administrated. As such, drug absorption is one of the important drug metabolism and pharmacokinetics parameters that should be assessed in the process of drug discovery and development. A nonlinear quant...
Monolayers of cancer-derived cell lines are widely used in the modelling of the gastrointestinal (GI) absorption of drugs and in oral drug development. However, they do not generally predict drug absorption in vivo. Here, we report a robotically hand...
The Journal of pharmacy and pharmacology
Nov 14, 2019
OBJECTIVES: The aim of this study was to use Gaussian process regression (GPR) methods to quantify the effect of experimental temperature (T ) and choice of diffusion cell on model quality and performance.
Core-shell microcapsules as one type of the most attractive carriers and reactors have been widely applied in the fields of drug screening and tissue engineering owing to their excellent biocompatibility and semi-permeability. Yet, the spatial organi...
The low intensity ultrasound has been adopted by researchers to enhance the bactericidal effect against bacteria in vitro and in vivo. Although the mechanism is not completely understood, one dominant opinion is that the permeability increases becaus...
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