Dotmatics 5.2

The Dotmatics Suite 5.2 release contains a completely redesigned Chemselector application for searching large databases as well as significant new capabilities in Reaction Workflows and Register. There are expanded APIs and new out-of-the-box integrations between Dotmatics and third-party software. The improvements in 5.2 are designed to enhance the end user experience, making scientists more productive in their daily work. The improvements will also benefit research IT administrators and developers by providing more options to integrate Dotmatics with third party software already existing within organizational informatics landscapes.

ChemSelector: Compound/Reagent Sourcing and Large Database Search

Dotmatics Chemselector provides very high performance search of very large databases

  • Search eMolecules highly curated multi-million compound reagent and screening collections, filter by properties, substructure as well as supplier and availability data
  • Search by exact, substructure, similarity, sub-similarity and match molecular pairs
  • Select compounds or packages for purchase, or for input to chemistry design tools
  • Integrated with Vortex and Reaction Workflows
  • Bring large public databases (e.g. SureChemBL, PubChem) in-house so that scientists do not have to send proprietary queries over public internet

Reaction Workflows: Graphical Scientific Data Processing

Dotmatics Reaction Workflows is a graphical environment that lets scientists build and execute data processing workflows to perform common cheminformatics tasks, such as library enumeration, structure normalization and compound profiling. New in 5.2:

  • Integration with Studies Notebook: automatically generate notebook experiments for single compounds or parallel libraries directly from an enumeration workflow
  • Portal: deploy workflows to a wider audience with a simple portal webpage allowing users to upload starting reagents/molecules and download the products
  • Integration with ChemSelector - populate reagent nodes with the results of reagent searches direct from Chemselector for generating virtual or synthesis libraries

Dotmatics Register: New User Interface and Third Party Cartridge Integration

  • New user interfaces in Dotmatics Register to streamline the registration process for single compounds and batches
  • Optional curation/registrar workflow for within company or CRO submissions
  • Register can now be configured to use 3rd party chemical cartridges for structure deduplication and storage
  • Structure normalization rules defined by an administrator can be applied to single and batch registration
  • New option to user Chemaxon MarvinJS within Register submission pages

eln chemaxon

Dotmatics Studies Notebook: Integration of Chemaxon Registration into Chemistry ELN

The Studies Notebook chemistry templates can now be configured to use Chemaxon registration rather than Dotmatics Register, for those companies who have already standardized on the former. Seamless integration using both vendors RESTFul APIs allows scientists to submit registrations  and receive the assigned Chemaxon molecule and batch IDs all from within the Studies Notebook user interface.

Infrastructure and APIs

  • Browser datasources can now be created from remote resources that provide access via RESTFul API rather than SQL, allowing forms to be populated via that API
  • Expanded APIs with the suite enhance the ability to integrate with other software and allow for the automation of processes