Package chemaxon.calculations.bbb
BBB score calculator.
The used physico-chemical properties are the following:
- Number of aromatic rings (ARO_R)
- Number of heavy atoms (HA)
- MWHBN (
MW^(-0.5) * (HBN), where HBN = HBA + HBD
- topological polar surface area (TPSA)
- PKa calculation for bbb score
Links:
- Scientific paper: https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.9b01220
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Class Summary Class Description BBB BBB score calculator.BBB.Property Simple DTO that contains the predicted value, its BBB score and the BBB score multiplied with the corresponding BBB multiplier. -
Enum Summary Enum Description BBBFunction Base phys-chem property calculators and its score functions for BBB score calculation.