The complexity of the human brain poses a substantial challenge for the development of
models of the CNS. Current animal models lack many essential human characteristics (in …

Variable selection is a procedure used to select the most important features to obtain as
much information as possible from a reduced amount of features. The selection stage is …

The blood-brain barrier (BBB) is formed by specialized tight junctions between endothelial
cells that line brain capillaries to create a highly selective barrier between the brain and the …

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 …

Approximately 40%-60% of developing drugs failed during the clinical trials because of
ADME/Tox deficiencies. Virtual screening should not be restricted to optimize binding affinity …

The blood-brain barrier (BBB) remains one of the greatest challenges for the discovery and
development of treatments for CNS disorders, which to this day remains one of the riskiest …

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 …

Among the absorption, distribution, metabolism, elimination, and toxicity properties
(ADMET), unfavorable oral bioavailability is indeed an important reason for stopping further …

Using the largest available database of 328 blood− brain distribution (logBB) values, a
quantitative benchmark was proposed to allow for a consistent comparison of the predictive …