Central Nervous System Multiparameter Optimization (CNS MPO)

This workflow is based on the supplementary data given with the paper below. It includes known drugs as well as drug candidates, and six different physicochemical parameters (molecular properties). We reproduced the central nervous system multiparameter optimization (CNS MPO) algorithm that has been published in the paper to assess druglikeness in KNIME, and compare our results top theirs.

Publication:
Moving beyond Rules: The Development of a Central Nervous System Multiparameter Optimization (CNS MPO) Approach To Enable Alignment of Druglike Properties
Travis T. Wager*, Xinjun Hou, Patrick R. Verhoest, and Anabella Villalobos
ACS Chem. Neurosci. 2010, 1, 6, 435–449

External resources

• Link to publication