Think about SAR analysis.

I lost a chance of participation in RDKIT-UGM because ticket was sold out. ;-(
I’ll try next year….

SAR analysis is key for drug discovery.
MMPA is one of major tool, I like the method.
Because MMPA is easy to check effect of substituent in molecule.
But sometime, it difficult to understand why the parameter is changed.
I found interesting way to analyse SAR using MMP, it’s called ‘non-additive SAR’.
Link is following.

‘Non-additive’ means …. If the effect of adding a specific substituent to position A depends on the presence of another substituent in position B.

I met this situation sometime.
…Hmm this part increase activity dramatically when the scaffold has this substituent.

So, I think non-additive SAR is useful for med-chem.

The author described some example about non-additive SAR in drug discovery project.
And source code can get from supporting information.

I customise the code and apply for my project.
The results seems to interesting. ;-)


Published by iwatobipen

I'm medicinal chemist in mid size of pharmaceutical company. I love chemoinfo, cording, organic synthesis, my family.

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