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AI suggested 40k new possible chemical weapons in just six hours
- jleyank 5y ago2D and 3D chemical similarity concepts and tools have been available for decades, including those built on neural nets. Given one or more of (non-)toxic compounds, generating a set of novel compounds “just like these” computationally is trivial. Given crystal structures, virtual screening winnows the set down to candidates for “can this be made?”. It’s cynically called “patent breaking” or in marketing terms “fast follow-on”. This article could have been written in the 80’s except that “hours” would not have been the correct units. And that’s just Moore’s law. Check the literature for the work of Gasteiger’s group all the way to the development of QSAR by Corwin and Hansch.