Publisher: Bentham Science Publishers
E-ISSN: 1875-533x|25|9|1073-1089
ISSN: 0929-8673
Source: Current Medicinal Chemistry, Vol.25, Iss.9, 2018-03, pp. : 1073-1089
Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.
Abstract
Methods: We elaborated on ligand-based and structure-based models that have been described to predictthe blood-brain barrier permeability. Results: Multiple 2D and 3D QSPR/QSAR models and integrative approaches have been published toestablish quantitative and qualitative relationships with the blood-brain barrier permeability. We explaineddifferent types of descriptors that correlate with passive diffusion along with data analysismethods. Moreover, we discussed the applicability of other types of molecular structure-based simulations,such as molecular dynamics, and their implications in the prediction of passive diffusion. Challengesand limitations of experimental measurements of permeability and in silico predictive methodswere also described. Conclusion: Improvements in the prediction of blood-brain barrier permeability from different typesof in silico models are crucial to optimize the process of Central Nervous System drug discovery anddevelopment.
Related content
Recent Advances in Delivery Through the Blood-Brain Barrier
Current Topics in Medicinal Chemistry, Vol. 14, Iss. 9, 2014-05 ,pp. :
By Oztas B.
Pharmacological Research, Vol. 37, Iss. 3, 1998-03 ,pp. :
Insulin and the Blood-Brain Barrier
Current Pharmaceutical Design, Vol. 9, Iss. 10, 2003-04 ,pp. :
In Vitro Modeling of the Blood-Brain Barrier: Simplicity Versus Complexity
Current Pharmaceutical Design, Vol. 17, Iss. 26, 2011-09 ,pp. :