相关论文: Data-driven equation for drug-membrane permeabilit…
Unraveling the relation between the chemical structure of small drug-like compounds and their rate of passive permeation across lipid membranes is of fundamental importance for pharmaceutical applications. The elucidation of a comprehensive…
Purpose. This study investigates in silico the contribution of the hair follicle to the overall dermal permeability of small molecules, as published experimental work provides inconclusive information on whether the follicular route favours…
To shorten the time required to find effective new drugs, like antivirals, a key parameter to consider is membrane permeability, as a compound intended for an intracellular target with poor permeability will have low efficacy. Here, we…
The efficiency of active learning (AL) approaches to identify materials with desired properties relies on the knowledge of a few parameters describing the property. However, these parameters are unknown if the property is governed by a high…
Lipophilicity is one of the factors determining the permeability of the cell membrane to a drug molecule. Hence, accurate lipophilicity prediction is an essential step in the development of new drugs. In this paper, we introduce a novel…
The introduction of computational techniques to analyze chemical data has given rise to the analytical study of biological systems, known as "bioinformatics". One facet of bioinformatics is using machine learning (ML) technology to detect…
Design and characterisation of capsules is not an easy task owing to the multiple involved preparation factors and parameters. Here, a novel method to characterise capsule membrane permeability to solute molecules by an inverse approach is…
We present a unique, multitask dataset comprising 143 drug and drug candidate molecules, each evaluated on in vitro, parallel artificial-membrane permeability assays (PAMPA) using six different model membranes. Using this resource, we…
We study a phenomenological electropermeabilization model in a periodic medium representing biological tissue. Starting from a cell-level model describing the electric potential and the degree of porosity, we perform dimension analysis to…
We investigate the permeability of lipid membranes for fluorescence dyes and ions. We find that permeability reaches a maximum close to the chain melting transition of the membranes. Close to transitions, fluctuations in area and…
Rational design of interface passivators for perovskite solar cells is hindered by the entanglement of intrinsic molecular efficacy with extrinsic platform-dependent performance - a confounding factor that obscures true chemical advances.…
Machine learning (ML) models for predicting gas permeability through polymers have traditionally relied on experimental data. While these models exhibit robustness within familiar chemical domains, reliability wanes when applied to new…
We study the permeability and selectivity (`permselectivity') of model membranes made of polydisperse polymer networks for molecular penetrant transport, using coarse-grained, implicit-solvent computer simulations. The permeability…
The partitioning of small molecules in cell membranes---a key parameter for pharmaceutical applications---typically relies on experimentally-available bulk partitioning coefficients. Computer simulations provide a structural resolution of…
Human skin oils are a major sink for ozone in densely occupied indoor environments. Understanding how the resulting volatile and semivolatile organic oxidation products influence indoor air chemistry requires accurate representations not…
Local drug delivery has received much recognition in recent years, yet it is still unpredictable how drug efficacy depends on physicochemical properties and delivery kinetics. The purpose of the current study is to provide a useful…
The lack of reliable methods for identifying descriptors - the sets of parameters capturing the underlying mechanisms of a materials property - is one of the key factors hindering efficient materials development. Here, we propose a…
We propose a theoretical approach to estimate the permeability coefficient of substrates (permeants) for crossing membranes from donor (D) phase to acceptor (A) phase by means of molecular dynamics (MD) simulation. A fundamental aspect of…
Gas transport across cell membrane is a very important process in biochemistry which is essential for many crucial tasks, including cell respiration pH regulation in the cell. In the late 1990's, the suggestion that gasses are transported…
Liposomes that achieve a heterogeneous and spatially organized surface through phase separation have been recognized to be a promising platform for delivery purposes. However, their design and optimization through experimentation can be…