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

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.