Macs in Chemistry

Insanely Great Science

Scripting Vortex 19

 

This is another Vortex script, this one is used to implement a central nervous system penetration (CNS) algorithm described in the literature.

It is clear from many publications that a number of physicochemical properties influence central nervous system (CNS) penetration and it is often possible to play off one property against another in an effort to improve CNS penetration. An interesting paper from Wagner et al Moving beyond Rules: The Development of a Central Nervous System Multiparameter Optimization (CNS MPO) Approach To Enable Alignment of Druglike Properties describes an algorithm to score compounds with respect to CNS penetration.

The CNS MPO score was built based on six fundamental physicochemical properties: ClogP, ClogD, MW, TPSA, HBD, and pKa each weighted from 0 to 1.0 full details of the script are here.

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