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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