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
Links:
- User documentation: https://docs.chemaxon.com/display/docs/cns-mpo-score.md
- Scientific paper: https://pubs.acs.org/doi/pdf/10.1021/acschemneuro.6b00029
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Class Summary Class Description CnsMpo CNS MPO score calculator.CnsMpo.Property Simple DTO that contains the predicted value and its CNS MPO score. -
Enum Summary Enum Description CnsMpoFunction Base phys-chem property calculators and its score functions for CNS MPO calculation.