Shen BBB models
Blood-brain barrier (BBB) penetration is a measure of the ratio between the compound concentration in brain and blood. Good BBB…
For example, I realised after the fact that the data contains a continuous value (1.23, 34.35, etc) but also “>100”.
Yes, StarDrop will parse out any greater than or less than symbols. It will take the value as if it were exact, so >100 will be taken as 100 during the model building process.
More models resources
PAINS Model
Baell and Holloway published a set of substructure filters for removal of what they termed “Pan Assay Interference Compounds (PAINS)” from…
P-gp Transporter models
P-glycoprotein (P-gp) is an ATP driven efflux pump encoded by the MDR1 gene, capable of transporting a wide spectrum of…