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Rapidly Explore Available Chemistry Space in Spark V10.2

Published: Friday, November 15, 2013
Last Updated: Friday, November 15, 2013
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Powerful tool for finding biologically equivalent replacements for key moieties in users molecule.

Cresset has announced the release of Spark V10.2. This release enhances Spark’s capabilities in the lead optimization phase of a drug discovery program by recommending new molecules to make from the immediately accessible chemistry space.

Spark is a powerful tool for generating novel and diverse structures for users project. It searches chemical databases for biologically equivalent replacements for key moieties in users molecule.

It has been successfully employed in scaffold hopping and the search for bioisosteres, providing novel, usable solutions for projects that have ADME, toxicological or intellectual property issues.

New in Spark V10.2 are databases of fragments derived from chemical reagents and building blocks. These enable Spark to scan the immediately available chemical space for the best possible move.

The databases come from the processing of sets of commercially-available reagents with simple, chemically intuitive rules for generation of R groups.

Using these rules on the reagents that they have access to gives the synthetic chemist the ability to search across of all the possible molecules that they could make.

Spark presents the results in a simple table with the physicochemical properties of the molecules summarized in a new radial plot.

“Spark has always generated novel and diverse structures in new areas of chemical space. With these new databases, medicinal and computational chemistry researchers can customize the search space to focus on results that they know they can synthesize with reagents they already have in their labs,” explains Dr Tim Cheeseright, Director of Products at Cresset.

Dr Cheeseright adds, “Intuitive visual tools make an incredible difference to interpreting and unlocking the value of our scientific results. The novel radial plot feature makes it easy and intuitive to rank Spark’s suggestions on multiple physicochemical properties.”

The new radial plots summarize the properties of Spark result molecules in an instantly readable and interpretable way. They enable the rapid visual profiling of new bioisosteres against physicochemical properties and are totally customizable and sortable.

The user can create a corporate or project based profile that can be used in every Spark experiment, reducing the time taken to choose the best possible synthetic direction for a drug discovery project.


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