Nice review about ML for drug discovery #memo #chemoinfomatics

Here is a nice review of Machine learning(ML) in drug discovery. If reader has interested in ML and drug discovery, I recommend to read the article ;)

The article describes how ML is used in drug discovery. Recently DL is used in wide are in drug discovery target identification and validation, compound screening and lead discovery, preclinical development and clinical development.

Fig2 in the article summaries the applications of ML in drug discovery. I think the figure is well summarized.
As aforementioned, this article covers wide range and it is very informative for me because I’m not familiar to bioinformatics. So I’m not sure how to use ML in bioinformatics area.

And also the article describes ML in chemofinromatics area.

In the section of small-molecule design and optimization where is the most interested part for me, and I agree the authors opinion at the part.

Applications of machine learning in drug discovery and development

An unresolved challenge in the field of small-molecule design is how to best represent the chemical structure. A plethora of representations exist, from simple cir- cular fingerprints such as the extended-connectivity fingerprint (ECFP) to sophisticated symmetry functions (Fig. 3). It is still not clear which structure represen- tation works best for which small-molecule design problem. Therefore, it will be interesting to see if the rise in ML studies in the field of cheminformatics will give more guidance about the best choice for structure representation.

Recent trend of the representation of molecule is graph based representation. But it is not the best way to molecular representation. It has still room for inprovement.

Recently we can see the word ‘AI drug discovery’ but it is hype I think.

If AI work so well in the drug discovery project, compound production step will be bottle neck. Lab automation, robotics is very important and attractive area for pharma I think.

I hope AI drug discovery will be good tool for drug discovery not hype.

And the science keep human health.

I appreciate the authors for writing such a nice review about ML in drug discovery area.


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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