Wednesday, January 17, 2018

Drug design: My latest paper explained without the jargon

Our latest paper has appeared in the latest issue of Chemical Science. It's ultimately related to making better drugs so first some background.

Background
Making complex drug candidates for testing is usually done in several steps where new chemical groups are added at each step. There are usually several reactive atoms and the challenge is to predict the most reactive one. This is currently done mostly by chemical intuition and related literature examples – an approach that often fails, which contributes significantly to the cost of making new drugs. So, there is a need for a fast, yet powerful and easy-to-use tool to predict the most reactive atom in a molecule. 

The New Study
For this study we collaborated with the pharmaceutical company Lundbeck A/S to develop a user-friendly tool to predict the most reactive atoms for one of the most often used chemical reaction within drug design.  We compared our predictions against published results for more than 500 different kinds of molecules and found that we made correct predictions in 96% of the cases.
We have made the software is available free to anyone and also made an easy-to-use web interface at regiosqm.org.  We are now working on extending the method to other types of reactions.




This work is licensed under a Creative Commons Attribution 4.0
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