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Reaction Workflows

Graphical workflows for scientific data processing

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

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What it does

Users build workflows in a drag-and-drop environment by selecting and connecting nodes that provide inputs (e.g a list of reagents) and outputs (e.g. view in Dotmatics Vortex) or perform actions (e.g. perform a reaction), configuring them with data and then executing the workflow to produce results.

Many different tasks can be configured including:

  • Synthetic library enumeration for an ELN experiment
  • Virtual library enumeration and profiling for virtual screening
  • Structure normalization for registration
  • Idea generation via lead hopping or to avoid liabilities
  • Chemistry file clean up

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Benefits

  • Efficient development – graphical programming is faster and more efficient than scripting for cheminformaticians, and produces a self-documented result that's better for reuse and sharing
  • Captures best practice – the workflows allow experts to capture their best practice and then distribute to non-experts to configure with their own data and execute
  • No programming skills required – easy-to-use for scientists to produce their own ad-hoc workflows without any knowledge of programming or scripting
  • Immediate productivity – the easy-to-learn graphical environment combined with extensive content already built into the nodes means that users will be up and running very quickly
  • Integrated – seamlessly integrated into the Dotmatics suite – Dotmatics Browser hitlists become data sources in the reagent node and, push and pull to Dotmatics Vortex for analysis and visual selection
  • Accessible – the client is web-based for easy deployment, server can be hosted in the cloud or on-premise

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Key Features

  • A rich set of data processing nodes to build workflows
    • Cheminformatics action nodes – reaction-based enumeration, chemical transformation, scaffold-based enumeration, structure normalization
    • Calculate/filter nodes – by properties and substructures
    • Visualization nodes – structure grid visualizer, view/select in Dotmatics Vortex
    • Input/output – SD, smiles, CSV files or interactive molecular drawing
    • Note – document the workflow for sharing
  • Nodes are populated with extensive content (Stores) to allow uses to be productive straightaway
    • 50+ standard literature reactions, 100+ standard transformations, more than 1500 library scaffolds and 60+ normalization rules
    • Common eMolecules reagents lists from Dotmatics ChemSelector
    • Common property profiles such as rule of 3/5 and substructure profiles such as PAINS filters
  • Stores can be augmented with user/group/company data and collections