This review attempts to summarise present knowledge related to the theoretical modelling of
drug transport across the blood–brain barrier. Several computational protocols are …

The inability of molecules to permeate the BBB is a significant source of attrition in Central
Nervous System (CNS) drug discovery. Given the increasing medical drivers for new and …

The tissue: plasma (P t: p) partition coefficients (PCs) are important drug‐specific input
parameters in physiologically based pharmacokinetic (PBPK) models used to estimate the …

Aim: To build up a theoretical model of organic compounds for the prediction of the activity of
small molecules through the blood-brain barrier (BBB) in drug design. Methods: A training …

In this study, the multivariate partial least-squares projections to latent structures (PLS)
technique was used for modeling the brain− blood concentration ratio (BB) of 61 structurally …

Tissue: plasma (P t: p) partition coefficients (PCs) are important parameters describing tissue
distribution of drugs. The ultimate goal in early drug discovery is to develop and validate in …

The distribution of compounds between blood and brain is a very important consideration for
new candidate drug molecules. In this paper, we describe the derivation of two linear …

Quantitative Structure-Activity Relationships (QSARs) are increasingly used to predict the
harmful effects of chemicals to humans and the environment. The increased use of these …

This paper has two objectives: first to develop an in silico model for the prediction of blood
brain barrier permeability of new chemical entities and second to find the role of active …

Literature values of the in vivo distribution (BB) of drugs from blood, plasma, or serum to rat
brain have been assembled for 207 compounds (233 data points). We find that data on in …