Dotmatics Puts Powerful Enumeration and Cheminformatics Analysis into the Hands of Chemists – The Edgelands
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Dotmatics Puts Powerful Enumeration and Cheminformatics Analysis into the Hands of Chemists

Graphical workflow environment lets scientists easily build and
execute data processing workflows

BISHOP’S STORTFORD, England–(BUSINESS WIRE)–#bioinformaticsDotmatics,
a leading provider of scientific informatics solutions and services,
today 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.

An Introducing Dotmatics Reaction Workflows webinar will be held
Thursday, April 6, 2017, from 10:30-11:30 am Eastern Time. A What’s
New in Dotmatics 5.
1 webinar will be held May 9, 2017, from
10:30-11:30 am Eastern Time. Dotmatics presenters Phil Mounteney, head
of application science, North America and Gianpaolo Bravi, senior
scientist and one of the lead developers of RW, will provide a product
overview and lead a demonstration. To register for the April 6 webinar
click here.
To register for the May 9 webinar click here.
A video of 5.1 including Reaction Workflows is available here.

About Dotmatics:

Dotmatics is a leading global scientific informatics software and
services provider, delivering solutions tailored to the modern, highly
collaborative and mobile scientific environments. The company provides
solutions to several vertical markets, including the pharmaceutical,
biotechnology, academia, food and beverage, oil and gas, and
agrochemical industries. Dotmatics’ enterprise solutions are flexible,
scalable and configurable, providing effective scientific information
management across entire organisations, from discovery research to
development and early manufacturing. Dotmatics has significant expertise
in scientific informatics, including database management for chemistry
and biologics, electronic laboratory notebooks, chemical and biological
registration, screening data management, SAR analysis, reporting, and
visualisation. Dotmatics solutions are available for local or cloud
deployment and supported on Microsoft Windows, Mac OS X and Linux. For
more information visit dotmatics.com.

Contacts

Dotmatics
Marla Kertzman, +1 209-852-9027
pr@dotmatics.com

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