Hi Brian, commercial tools usually use the term "reaction-based enumeration" or "reaction-based library design".
Best Regards, Thomas ________________________________ Von: Bennion, Brian via Rdkit-discuss <rdkit-discuss@lists.sourceforge.net> Gesendet: Freitag, 25. September 2020 07:19 An: RDKit Discuss <rdkit-discuss@lists.sourceforge.net> Betreff: [Rdkit-discuss] proper technical term for generating virtual compounds with rdkit and smarts 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.
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