From owner-chemistry@ccl.net Fri Feb 3 08:46:00 2023 From: "Wendy Anne Warr wendy|warr.com" To: CCL Subject: CCL: precisionFDA Tautomers Challenge Message-Id: <-54847-230203055148-22524-NAG2vceZH+4k+LSydivX4g . server.ccl.net> X-Original-From: "Wendy Anne Warr" Date: Fri, 3 Feb 2023 05:51:45 -0500 Sent to CCL by: "Wendy Anne Warr" [wendy=warr.com] Tautomers The date fast approaches for submitting your data to precsisionFDA: The FDA in partnership with InChI Trust and the IUPAC Tautomer Working Group will invite scientists in industry, government, and academia to test how well the InChI algorithm agrees with experimental determination of tautomers in chemical databases. The crowdsourced evaluation of InChI-based tautomer identification (the precisionFDA challenge platform at https://precision.fda.gov/) starts on November 1, 2022 and ends on March 1, 2023. Participants will use the InChI tool to identify tautomers within a library of chemical structures and compare the results with known experimental or analytical results. The results of the analysis will be compiled and submitted on precisionFDA. Participants will be individuals or organizations having a dataset of small molecule structures for which there are experimental data (NMR, UV, MS, or IR spectroscopy, or X-ray crystallography, etc.), computational data (energy computation), or expert knowledge that can be used to validate tautomeric interconversion.PrecisionFDA is a secure cloud-based portal developed and run by FDA. Yulia Borodina spoke about this at the Chicago ACS meeting. The above is an extract from my latest report. Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel. +44 (0)1477 533837 wendy|-|warr.com http://orcid.org/0000-0002-7064-4739 https://www.warr.com Skype: wendyannewarr Twitter: |-|WendyAnneWarr