A compound I synthesized was briefly an exciting lead as an anti-asthma drug. Turns out the reaction had not gone to completion and a precursor was covalently binding the target.
Note lesson here for deep learning, in @Dereklowe’s analysis.https://twitter.com/curiouswavefn/status/1166740485827747840 …
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I did AI for drug discovery in the mid-90s. Most of the work was data cleaning. J. Med. Chem. papers routinely included impossible structures. How believable were their assay values then? Cc
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Isn’t in silico drug discovery just an extrapolation of ignorance?
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Mostly, but it sometimes works.
10:36 AM - 28 Aug 2019
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