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Casandra

Version 3.6 [202204]

Reactive Hazard Alerting

Laboratory safety information is traditionally found using (Material) Safety Data Sheets, Standard Operating Procedures, literature (Bretherick's), and prior knowledge. However, the large number of resources can make it difficult for a chemist to find the most relevant information efficiently. By providing concise and relevant information to an experimentalist, critical risk assessment becomes faster, easier, and more accurate.

NextMove Software's Casandra is a server that provides real time alerting of reactive chemical hazards. The server is deployed to an internal network and is configured with an in-house warning set. Warnings are specified in a flexible XML format encoding a variety of conditions including occurrence of specific compounds, occurrence or count of functional groups, physical quantity thresholds, and logical combinations of the other conditions. Integration with NextMove Software's CaffeineFix technology provides chemical name spelling-correction and structure lookup.

Casandra Architecture

The server is intended to be used with an Electronic Laboratory Notebook (ELN) plug-in that sends reaction schemes to the server (when modified) and receives a response of identified hazards.

Further Information

John May and Roger Sayle. Reactive Chemical Hazard Alerting in Pharmaceutical Electronic Lab Notebooks. Presented at BioIT World & Expo. April 2015. [PDF]
John May and Roger Sayle. Encoding Reactive Chemical Hazards and Incompatibilities in an Alerting System. 250^th American Chemical Society National Meeting & Exposition. Aug 2015. [PDF]
Roger Sayle and John May. GHS and NFPA diamonds: where they come from and how they can be useful. 252^nd American Chemical Society National Meeting & Exposition. Aug 2016. [PDF]
Roger Sayle and John May. Pharmaceutical industry best practices in lessons learned: ELN implementation of Merck’s reaction review policy. 254^th American Chemical Society National Meeting & Exposition. Aug 2017.[PDF]

Arthor provides fast state-of-the-art substructure and chemical similarity search capabilities for ultra-large databases of hundreds of millions of compounds, using SMARTS optimization, Just-In-Time compilation and/or GPUs.

CaffeineFix is used to rapidly match chemical names or terms against a dictionary or grammar (e.g. a grammar for IUPAC names). As well as use in text-mining, it can be used to provide autocomplete functionality and spell-correction.

Casandra is a server for delivering real time safety warnings of experimental hazards straight to the pharmaceutical electronic laboratory notebooks (ELNs).

HazELNut is a suite of tools used to extract, normalize and analyse information in Electronic Lab Notebooks (ELNs). This can be used to implement a search interface, find/eliminate duplicates, find similar reactions and so on.

LeadMine extracts chemical names and terms from text. It incorporates NextMove's CaffeineFix technology to find terms that match appropriate dictionaries or grammars. It has enhanced functionality to handle the patent literature.

Matsy is a set of tools for creating and analysing Matched Molecular Series (the general form of Matched Molecular Pairs). In particular, it can be used to suggest what compound to make next in a Medicinal Chemistry program.

MPSearch rapidly searches a database to find Matched Pairs related to a query molecule. This type of search is used to explore previous medicinal chemistry strategies.

NameRXN is used to classify and name reactions. It is particular useful in the context of ELN analysis but also as a plugin to chemical drawing software. NameRXN builds on NextMove Software's Patsy technology.

Patsy is used to speed up SMARTS pattern matching by creating optimized SMARTS patterns or source code. Speed gains are particularly large when multiple SMARTS patterns are matched against a single structure.

Pistachio is a reaction dataset browser providing loading, querying, and analytics of chemical reactions. With over 9 million chemical reactions extracted from US & EPO patents, it demonstrates an AI interface to faceted (structure) search

SmallWorld is an index of chemical space based on more than 230 billion molecular substructures. It can be used to measure similarity based on graph-edit distance, find the MCS of two or more molecules, analyse HTS results and much more.

Sugar & Splice can be used to perceive and depict biopolymer structure. It makes it easy to interconvert between small-molecule representations (e.g. SMILES, MOL) and biopolymer representations (HELM, IUPAC line notation).