Package chemaxon.calculations.cnsmpo

package chemaxon.calculations.cnsmpo
CNS MPO score calculator.

Wager and his co-researchers at Pfizer built a CNS Multiparameter Optimization (MPO) algorithm for generating a score that used 6 common physico-chemical properties to build a relationship between the CNS property space and CNS drug-likeness.
The used physico-chemical properties are the following:

  • molecular weight (MW)
  • logP
  • logD at pH 7.4
  • topological polar surface area (TPSA)
  • number of H-bond donors (HBD)
  • pKa of the most basic center


  • Class
    CNS MPO score calculator.
    Simple DTO that contains the predicted value and its CNS MPO score.
    Base phys-chem property calculators and its score functions for CNS MPO calculation.