期刊
MOLECULAR INFORMATICS
卷 39, 期 1-2, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/minf.201900071
关键词
PAMPA; Fick's law; QSPR; regression model; middle molecule
类别
资金
- National Institute of Advanced Industrial Science and Technology (AIST)
- Japan Agency for Medical Research and Development (AMED)
- Ministry of Economy, Trade, and Industry (METI) of Japan
Membrane permeability is an important property of drugs in adsorption. Many prediction methods work well for small molecules, but the prediction of middle-molecule permeability is still difficult. In the present study, we modified a classical permeability model based on Fick's law to study passive membrane permeability. The model consisted of the distribution of solute from water to membrane and the diffusion of solute in each solvent. The diffusion coefficient is the inverse of the resistance, and we examined the inertial resistance in addition to the viscous resistance, the latter of which has been widely used in permeability prediction. Also, we examined three models changing the balance between the diffusion of solute in membrane and the conformational change of solute. The inertial resistance improved the prediction results in addition to the viscous resistance. The models worked well not only for small molecules but also for middle molecules, whose structures have more conformational freedom.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据