HazELNut

Version 3.3.1 [202205]

Export, Normalize and Exploit Reactions from ELNs

Synthetic chemistry is at the core of pharmaceutical drug discovery. Although small molecule informatics is well understood and supported by multiple vendors, the field of reaction informatics is relatively under-developed. Unlike molecular modelers and computational chemists, real bench chemists have relatively few software tools to assist them in the process of making molecules (efficiently, the first time, and in sufficient yield). A better understanding of chemical reactions can be used to improve the design-make-test cycle, both for in-house synthesis and outsourcing to contract research organizations (CROs).

NextMove Software's HazELNut suite of tools is designed to help pharmaceutical companies unlock and exploit the wealth of knowledge in their own in-house Electronic Lab Notebook (ELN) systems. The raison d'etre of most ELNs is to capture intellectual property, such as assisting in patent filings, with data analysis and exploitation often overlooked or afterthought. As a result, these systems are optimized from fail-safe transactions, audit logs and fine-grain security, making even simple queries and analysis difficult, slow or impossible.

Whilst initially designed to assist in the export of reaction databases as reaction SMILES, MDL RXN or MDL RD files (containing experimental data such as reactant volumes, temperature, product yields and experimental write-ups) from Perkin Elmer Informatics' (formerly CambridgeSoft's) e-Notebook ELN and BioVia's (formerly Accelrys/Symyx) ELN systems, the HazELNut suite has evolved to also encompass downstream reaction processing independent of the data source; operations such as reaction normalization and classification, duplicate checking/elimination, atom-mapping analysis, role assignment, 2D co-ordinate generation, reaction similarity searching and so on.

As of spring 2022, HazELNut has successfully been used at eleven out of the top fifteen pharmaceutical companies.

• A presention describing NameRxn presented at the American Chemical Society (ACS) National Meeting in Atlanta, August 2021
• A presentation describing HazELNut presented at the American Chemical Society (ACS) National Meeting in Boston, August 2015
• A presentation describing HazELNut presented at the Sheffield chemoinformatics conference, July 2013
• A poster describing the HazELNut suite of tools at BioIT World & Expo, April 2013
• A presentation comparing atom mapping algorithms presented at the American Chemical Society (ACS) National Meeting in Philadelphia, August 2012
• A presentation describing HazELNut presented at the American Chemical Society (ACS) National Meeting in San Diego, March 2012