CCL: Free report on NIH workshop on reaction informatics
- From: "Wendy Anne Warr" <wendy|,|warr.com>
- Subject: CCL: Free report on NIH workshop on reaction
informatics
- Date: Tue, 24 Aug 2021 16:24:46 -0400
Sent to CCL by: "Wendy Anne Warr" [wendy#,#warr.com]
National Institutes of Health (NIH) Workshop on Reaction Informatics
The final report is now on ChemRxiv.
https://chemrxiv.org/engage/chemrxiv/article-
details/611cf1a6ac8b499b36458d19
Abstract
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
synthesis.
Wendy
Dr. Wendy A. Warr
Wendy Warr & Associates
6 Berwick Court, Holmes Chapel
Cheshire, CW4 7HZ, England
Tel. +44 (0)1477 533837
wendy-$-warr.com
http://orcid.org/0000-0002-7064-4739
http://www.warr.com
Skype: wendyannewarr
Twitter: -$-WendyAnneWarr