I recall the first time I heard the term was in a project meeting in RiboTargets back in around 1999/2000. One of our modelling group used it after hearing discussion of results of in vitro and in vivo studies being discussed. My recollection is that there was a certain amount of amusement at the time as it was a term none of us had heard previously, along with some friendly discussion as to whether in fact wet chemistry was performed in silico, given that glass is made from silicates. I wonder if anyone has come across an earlier use of the term?
Steve <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> Virus-free. www.avast.com <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> On Fri, 25 Sep 2020 at 08:09, Hannes Loeffler <hannes.loeff...@gmail.com> wrote: > 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 >
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