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
- Scientific paper: https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.9b01220
Class Summary Class Description BBBBBB score calculator. BBB.PropertySimple DTO that contains the predicted value, its BBB score and the BBB score multiplied with the corresponding BBB multiplier.
Enum Summary Enum Description BBBFunctionBase phys-chem property calculators and its score functions for BBB score calculation.