2 November 2022

ICSYNTH 4.0 Beta - The Next Generation Retrosynthetic Planning Software

DeepMatter introduces a new user interface, data quality enhancements, updated content and new transform libraries for its retrosynthesis software, ICSYNTH.

For the past 10 years ICSYNTH has been the most flexible retrosynthesis software available using the world’s fastest chemical search engine ICFSE. Using our years of experience of working with a host of blue chip pharmaceutical companies, DeepMatter’s new ICSYNTH 4.0 Beta is now even more user friendly. Read on to discover how the new features will enable you to get new synthetic routes to your target compounds faster, better and cheaper.

ICSYNTH has been at the forefront of computational approaches to synthesis design using machine learning to generate sets of chemical rules (also known as transform libraries) from reaction databases, including proprietary and confidential reaction data in electronic laboratory notebooks (ELNs). In this way, chemists can create their own proprietary transform libraries, providing ideas for novel synthetic routes. The end result being more efficient pathways to the required target.

DeepMatter has been constantly evolving ICSYNTH and the new UI version brings a whole host of new features and benefits to process and discovery chemistry.

Data Quality Enhancements

All literature reactions have been re-processed with a new mapper version to minimize:

  • systematic abstraction errors
  • former mapper errors
  • multistep overall reactions

All transform libraries have been re-created with optimized algorithms. These processes reduce the number of errors in suggested precursors

Content - Update

A collection of reviewed current reactions from the primary literature from SynFacts, from Thieme, have been added and updated with a further 10,000 reactions.

A specific subset of rules generated from SPRESI has also been added containing the most common named reactions (circa 270,000 reactions).

This information delivers high quality transforms that keep the system up to date in terms of rules (chemical knowledge) and examples (precedents) for new published chemistry.

Content – New Transform Libraries

The RHEA expert-curated knowledgebase of chemical and transport reactions of biological interest has been processed to obtain rules derived from approximately 12,000 biochemical transformations.

A new transform library focused on high quality reliable chemistry generated from a subset of the SPRESI library with rules derived from a SPRESI subset (circa 3 million reactions) obtained applying deliberate filters to exclude less reliable incomplete / multi-step reactions

Both of these expand chemical knowledge, offering tailored transform libraries for customer specific necessities.

ICSYNTH's new UI offers an intuitive user experience during query submission and for the analysis of results.

As well as the layout many features have been enhanced including:

  • Query submission forms (pre-defined and expert modes)
  • Clear overview of projects and associated queries
  • Analysis of results (Reactions)
  • Analysis of results (Disconnections)
  • Filtering Criteria
  • Filtering Named Reactions

All of these new enhancements to ICSYNTH make it the most flexible planning tool on the market and significantly improves the ICSYNTH product which already has the following features:

Idea Generator giving original suggestions for new and known molecules. Analysis of all target molecule disconnections and simple one click look-up in literature.

Collaboration Platform allows sharing of results with co-workers and the ability to inform management on project progress.

Flexibility – with ICSYNTH there are no limits to content integration from any available chemical reaction source (bio, green, etc.) and repositories of building blocks both commercial and proprietary.

Multiple user-interaction using Web GUI, workflow components plus APIs.

Delivery - IT-security compliant provider, cloud or on-prem installations.

ICSYNTH 4.0 Beta improves innovation and creativity, significantly reducing costs and time and increasing the success of your synthesis.