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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All true… at the time, we were the only ones using neural networks, or a sane shape representation, so differentiation wasn’t an issue. And we did have some proprietary data sets—but their quality was probably worse than the academic literature even.https://pubs.acs.org/doi/abs/10.1021/jm00041a010 …
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