I actually like *in silico* synthesis - though I don't think I've seen it before - but I can imagine a chemist finding it objectionable. I would probably use "virtual library enumeration"
-greg On Fri, Sep 25, 2020 at 7:21 AM Bennion, Brian via Rdkit-discuss < rdkit-discuss@lists.sourceforge.net> wrote: > hello > > I have a paper in review and is intended for a large audience that has > synthetic chemists, biologist and comp chem. > One reviewer had issues with the term in-silico syntheses. > I used rdkit and smarts reactions to generate large libraries of compounds > for our research project. Is there a better term to use? I feel "chemical > enumeration" is just as foreign. > > The abstract is below. > > The current standard treatment for organophosphate poisoning primarily > relies on the use of small molecule-based oximes that can efficiently > restore acetylcholinesterase (AChE) activity. Despite their efficacy in > reactivating AChE, the action of drugs like 2-pralidoxime (2-PAM) is > primarily limited to the peripheral nervous system (PNS) and, thus, > provides no protection to the central nervous system (CNS). This lack of > action in the CNS stems from the ionic nature of the drugs; they cannot > cross the blood-brain barrier (BBB) to access to any nerve > agent-inhibited AChE therein. In this report, we present a small > molecule oxime, called LLNL-02, that can diffuse across the BBB for > reactivation of nerve agent-inhibited AChE in the CNS. Our > candidate-development > approach utilizes a combination of parallel chemical and in - silico > syntheses, computational modeling, and a battery of detailed in vitro and in > vivo assessments that have identified LLNL-02 as a top CNS-active candidate > against nerve agent poisoning. Additional experiments to determine acute > and chronic toxicity as required for regulatory approval are ongoing. > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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