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

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

Related Packages

Package	Description
chemaxon.calculations	Contains chemical computation modules.

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