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.
http://pubs.acs.org/doi/abs/10.1021/acs.jcim.5b00018
‘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. 😉
