Macs in Chemistry

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Scripting Vortex 19 Updated

 

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

Update

One of the popular features in Vortex is to colour code columns, this is done automatically but sometimes you want to customise the colouring. For example in one set of values smaller values might be better, in another columns (perhaps an off-target activity) larger numbers might be better. Chatting to Sune Askjær, the author of the Unichem Script, it seemed that this might be a nice addition to this script.

The updated script is here.

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