Putting Powerful Enumeration and Cheminformatics Analysis into the Hands of Chemists

Dotmatics has announced Reaction Workflows (RW), a major new application within the Dotmatics 5.1 suite that lets scientists quickly and easily define and execute common cheminformatics tasks, such as library enumeration, structure normalization and compound profiling, in a graphical workflow environment. 

RW, part of the integrated Dotmatics 5.1 informatics suite, allows scientists to produce an easily understandable graphical record for sharing scientific best practices and knowledge retention within an organization. Scientists can develop workflows quickly and easily using an intuitive, drag-and-drop web-based interface without programming or scripting experience. 

“Reaction Workflows provides the ability for any chemist within a company to easily perform an important set of cheminformatics tasks,” said Dotmatics’ Director and Chief Scientific Officer Mike Hartshorn, Ph.D. “This application complements the enhanced user experience and increased accessibility in our 5.1 platform suite by allowing scientists to perform their own ad-hoc analysis without the need for additional resources. This removes a common and time-consuming roadblock to meeting their goals.”

Intuitive User Interface

Within RW, workflows are built from nodes that provide inputs and outputs or perform actions. Using the drag-and-drop interface, the nodes are joined together to define a data process to perform. This makes designing or modifying workflows significantly faster and less prone to error than manual development without requiring specialized technical skills. 

Immediate Productivity

The application includes a variety of chemically intelligent nodes including ones to perform reaction-, scaffold-, and transform-based enumeration. Nodes for performing structure normalization, property calculation, substructure annotation and filtering are also available. Other nodes read and write chemical structures and visualize the results or send them to Dotmatics Vortex for further analysis. The ability to perform the different types of enumeration in combination with property/structure annotation and filtering means it can be used for many common medicinal chemistry use cases. Nodes come populated with external content to ensure that chemists can be immediately productive. For example:

• The reaction node provides an extensive list of pre-built chemical reactions that are commonly used in synthetic and medicinal chemistry.

• The transform node provides a set of structural changes that are performed in medicinal chemistry to alter structures. Further reactions, transforms or scaffolds can be added easily. 

• The reagent node is preconfigured with common sets of chemical reagents from Dotmatics Chemselector.

Chemistry teams or individuals can add and share additional reactions and other content to these stores based on proprietary corporate knowledge.

Address Wide Variety of Tasks

Reaction Workflows is a highly flexible application where multiple cheminformatics nodes can be joined together to build workflows quickly and thoroughly. Typical use cases include reaction-based enumeration, Markush-based enumeration, virtual library-enumeration, and profiling and structure normalization for registration. The application also allows scientists to create workflows for lead hopping, filtering and profiling sets of structures by properties and substructures.  It even allows for the creation of workflows that address the important but mundane task of chemistry file cleanup, which allows cheminformaticians to automate the correction of errors and inconsistencies in data and structure files, prior to their use in design.

Integrates with Dotmatics Applications

RW is integrated into the Dotmatics Suite. Browser hit lists, for example, sets of reagents, can be used as input into the reagents node. A Vortex node can be inserted into a workflow so that the results of an enumeration and an interactive selection in Vortex can provide input to the next node in the workflow.