Simple chemistry generates novel compounds! #memo #paper #chemoinformatics

If you are chemist, amide formation seems one of easy reaction. It’s really simple, can the reaction make novel compounds?

Recently I found very interesting article in ChemRxiv written by researchers of AZ. ‘Can “easy” chemistry produce complex, diverse and novel molecules?’

The author used in-house ELN dataset for analysis, compare compounds which were made with amidation and other reactions. Table1 shows that Amide formation set had higher complexity compared to other reaction sets. And also they compared amidation set compound and ChEMBL dataset and they showed that very small fraction of the compounds found in ChEMBL. It means that most of compounds has novelty.

I think compound novelty, complexity are depends on not only reactions but also reagents. Recently there are many novel amine block and carboxylic acid blocs are available such as spiro compounds, F containing compounds etc. Increased availability of these BB by progress of organic chemistry i.e. photo-redox reaction etc.

New reactions open the door of novel compounds for medicinal chemists to access new building blocks. I hope these technologies help researcher to develop new drugs rapidly for patients.

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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