Chemistry

E-WorkBook Chemistry, developed in collaboration with some of the world’s leading R&D organizations, combines award-winning chemistry technology with the power of IDBS’ E-WorkBook, creating a next-generation cloud-based chemistry platform.

E-WorkBook Chemistry extends The E-WorkBook Cloud platform to provide organizations with the capability to record chemical structures and the synthesis of target compounds.

Built upon the foundation of the enterprise E-WorkBook Cloud platform, E-WorkBook Chemistry provides a simple and intuitive interface that supports the comprehensive workflows of organic chemistry synthesis, using industry-leading ChemAxon™ technology for molecular representation and reaction indexing.

 

More about E-WorkBook Chemistry

E-WorkBook Chemistry provides the modern chemist with advanced capabilities in an intuitive and simple-to-use interface. Throughout the software design process, we have sought independent guidance and input from chemists at top R&D organizations, to ensure the workflow requirements of both the chemist and collaborator are met.

Our strategic partnership with ChemAxon™ provides access to world-leading representation of chemical and biological molecules, IUPAC naming, compliance checking, compound registration and more.

E-WorkBook Chemistry helps you design your experimental reactions quickly, by leveraging intuitive interfaces and enabling chemists to work with existing applications, such as ChemDraw™, BioviaDraw™ and MarvinSketch™. Chemists are able to look up reagents from inventory sources, or registered compounds from the ChemAxon registration system to populate the reaction canvas. The comprehensive interface allows users to perform dynamic stoichiometric calculations to determine the required quantities of materials.

Separate sections of the application allow for further collation of data, such as multi-step conditions, Health & Safety of the reagents and risks of the reaction, together with the procedure and observations. Once synthesis is complete, analytical tests can be performed and compounds can be registered to a corporate repository.

The future of laboratory informatics is simplicity. We recognize that the modern, integrated R&D environment requires transfer of data to and from corporate inventory, analytical and registration systems, which is why we developed standardized RESTful application interfaces.

The intelligent software solution has been specifically designed to support the workflows of the medicinal chemist, and this approach helps to reduce the barriers to adoption, whilst being easy to integrate to your research IT environment.

 

Technical

  • Enter your molecules or reactions using the web-based ChemAxon™ MarvinJS drawing tool, or your favorite desktop structure editor, such as ChemDraw™, BioviaDraw™ or MarvinSketch™
  • Calculate the required quantities of reagents, using equivalents based on mass, volume, density or concentration, using forward or reverse reaction planning, with the ability to change the stoichiometry engine behavior to reflect additions of reagents
  • Support for bulk synthesis with the ability to calculate the weight of solutions of known concentration
  • Eliminate drawing of molecules by simply querying inventory sources by synonym, identifier, or exact/substructure match. Reagent lookups can be configured against a variety of sources including CSV/SDF files, chemically indexed databases e.g. ChemACX™ or web services to internal or online sources e.g. ChemSpider™. Chemists can also lookup registered intermediates from the ChemAxon Registration system, by searching for registration ID, textual metadata or structure
  • Rapid write-up of the experimental procedure, using keyboard shortcuts to reaction components and pre-defined phrases, with automatic synchronization to the components of the stoichiometry table
  • Leverage user-specific/notebook-specific sequence identifiers in experiment title generation
  • Capture Health & Safety information, along with the precise stepwise experimental conditions for reproducibility
  • Create samples for your analytical testing service, with workflows to manage the returned results
  • Submit product structures and metadata to your corporate registration system, with a seamless integration to ChemAxon™ chemical registration system (single sign-on supported), or an existing in-house registration system, or commercial system e.g. Perkin Elmer™ or ActivityBase™
  • Ability to register individual batches of products, with logic to guide the user if the product structure is changed after registration has occurred
  • Transfer of data from the stoichiometry table to the spreadsheet, to allow users to create additional bespoke calculations, or invoke other services
  • Parallel synthesis of compounds, with enumeration either to individual experiments or as a single table
  • Advanced chemical searching with combined experimental and reaction chemical entity data

Key benefits

MODERN USER INTERFACE

Allows for rapid data entry and calculations, all within a web client that can be run on different platforms and devices

ADDRESSING COMPLEX WORKFLOWS

Designed by chemists for chemists, complex synthesis and analytical testing operations are supported

ROBUST STOICHIOMETRY ENGINE

Users can dynamically change the calculation behavior to reflect actual additions, and work with a variety of solid and liquid reagents

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