Without your more detailled explanation of what that term specifically means I was wondering too at first. But then I did the most obvious thing: search for it online and found https://scholar.google.com/scholar?q=%22in+silico+synthesis%22&hl=en&as_sdt=0&as_vis=1&oi=scholart . Looks to me other people use the term and in similar fashion as you too
On Fri, 25 Sep 2020 at 06:21, 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 _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
