4 ms·
We did something like that for a more continuous property, like logP, which is easy to predict with cheminformatics. We are working on metrics that reflect drug
by rgbombarelli 10y ago
We did something like that for a more continuous property, like logP, which is easy to predict with cheminformatics. We are working on metrics that reflect drug-likeness better.
- pizza 10y agoInteresting. If I'm not mistaken, logP is a type of property where it is easy to look up constituents' "contribution" for the purpose of predicting logP with substitutions/alterations of the example molecule.
- rgbombarelli 10y agoExactly, we have a good understanding that logP is additive (as a matter of fact, one predicts it using group contributions). The AE noticed this and started adding halogens to already high logP molecules. The interesting part is that it stops before going totally crazy and per-halogenating the molecule. This is probably because it has an intuition about how molecules look like and hasn't really seen that kind of substitution pattern.
- Houshalter 10y agoWait, what is logP? I assumed you meant log probability, since that is the standard error metric for text prediction tasks like this.
- rgbombarelli 10y agoIt's the water-octanol partition coefficient, a basic molecular descriptor of the physiological distribution of a drug. It is one of the multiple targets one aims to optimize in a novel drug-like compound. https://en.wikipedia.org/wiki/Partition_coefficient https://en.wikipedia.org/wiki/Partition_coefficient