PAINS Model

PAINS Model Baell and Holloway published a set of substructure filters for removal of what they termed “Pan Assay Interference Compounds (PAINS)” from screening collections [J. Med. Chem. 2010 53(7) pp. 2719-2740]. These define functional groups that are known to...

Human Volume of Distribution Models

Human Volume of Distribution Models The volume of distribution (VDss) is an in vivo pharmacokinetic parameter representing the hypothetical volume into which the dose of drug would have to be evenly distributed to give rise to the same concentration observed in the...

Shen BBB Models

Shen BBB Models Blood-brain barrier (BBB) penetration is a measure of the ratio between the compound concentration in brain and blood. Good BBB penetration is required for compounds intended for targets in the central nervous system (CNS). Alternatively, for...