Multiparameter optimization (MPO) scoring functions are popular tools for providing guidance on how to design desired molecules in medicinal chemistry. The utility of a probabilistic MPO (pMPO) scoring function and its application as a scoring function for CNS projects will be discussed. This new scoring metric attempts to minimize the number of parameters that define MPO scores while maintaining a high level of predictive power. Results obtained from a test-set of orally approved drugs show that the pMPO approach can be used to separate blood–brain barrier penetrant drugs from the peripherally restricted ones. The application of this scoring function in medicinal chemistry projects that require CNS penetration will be discussed in this presentation.

Probabilistic MPO (pMPO) and its application in CNS drug discovery

2019 Fall National Meeting

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