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Multi Pararmeter Optimization


Multi Parameter Optimzation (MPO) is a method that can be used to derive a score for the relative importance of a number of different chemical properties. You can create your own scores or use the ones built into ICM.

For example:

  • Lipinski Rules (LopP, MW, Nof(HBD), Nof(HBA).
  • CNS - Blood brain barrier permeation LogP, PSA, MW, pKa of most basic group, Nof(HBD)
  • QED - Quantitative Estimate of DrugLikeness (see https://doi.org/10.1038/nchem.1243)

About the MPO Method

  • Multi Parameter Optimization (MPO) = set of properties + set of desirability functions
  • The desirability function is an approach for combining multiple responses in a single optimization equation.
  • A desirability function maps the value of a property onto a score in the range [0-1] that represents how desirable a compound with this property value would be.
  • Total desirability (MPO score) index can be then calculated as an average.

About the MPO desirability functions in the MPO table The MPO is grouped into a table where each row represents a single property:

  • Low, High and SlopeRun: define shape of the desirability function
  • Weight : importance
  • Formula : expression for automatic calculation
  • Value : for discrete columns (e.g. string arrays)
  • Name, Color

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