by Marina Chenery | Apr 26, 2018 | Downloads, Models
Flavour and Fragrance Models: Skin Absorption Modelling Fragrance materials are widely used in cosmetics and other consumer products. The safety assessment of these ingredients includes skin absorption as this is an important parameter in estimating systemic exposure....
by Marina Chenery | Apr 26, 2018 | Downloads, Models
Flavour and Fragrance Models: Leffingwell Odour Threshold To be smelt a compound has to have a low enough vapour pressure to be in the gaseous state and have sufficient affinity/efficacy at olfactory receptors. A related measure of volatility is odour threshold. Data...
by Marina Chenery | Apr 25, 2018 | Downloads, Models
Flavour and Fragrance Models: Kovats Indices Odour type is an important property for the Flavour industry. It has been observed that compounds with a similar volatility may have similar odour profiles. Kovats Indices (Gas Chromatography peaks) are routinely used...
by Marina Chenery | Nov 14, 2016 | Downloads, Models
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...
by Marina Chenery | Jun 1, 2013 | Downloads, 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...
by Marina Chenery | May 12, 2013 | Downloads, 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...