Package chemaxon.calculations.bbb

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:

  • 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.
    BBBFunction
    Base phys-chem property calculators and its score functions for BBB score calculation.