CCL: Free report on NIH workshop on reaction informatics

 Sent to CCL by: "Wendy Anne Warr" [wendy#,]
 National Institutes of Health (NIH) Workshop on Reaction Informatics
 The final report is now on ChemRxiv.
 The virtual workshop took place on May 18-20, 2021. It was a follow-up
 > from the December 2020 NIH Workshop on Ultra Large Chemistry Databases. A
 major theme emerging from the December 2020 workshop was the fact that
 all the databases of a billion or more structures are virtual. For each
 virtual molecule the question then arises of whether, or how, it can be
 synthesized. The organizers therefore assembled speakers to give
 presentations about how reaction-related data are represented, captured,
 managed in databases, analyzed, used for drug design, applied in
 robotics, and exchanged locally as well as globally. This report
 summarizes talks from 27 practitioners in the reaction informatics field.
 The aim is to represent as accurately as possible the information that
 was delivered by the speakers; the report does not seek to be evaluative.
 The themes, in the order used for this report, were reaction
 representations, file formats, and standards; sources of reaction data;
 AI and machine learning applications of reaction-related data in de novo
 drug design, synthetic accessibility, synthesis planning, reaction
 prediction etc.; and automation and progression toward autonomous
 Dr. Wendy A. Warr
 Wendy Warr & Associates
 6 Berwick Court, Holmes Chapel
 Cheshire, CW4 7HZ, England
 Tel. +44 (0)1477 533837
 Skype: wendyannewarr
 Twitter: -$-WendyAnneWarr