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Rapidly explore available chemistry space in Spark V10.2
The new radial plots are an intuitive way of ranking Spark’s suggestions on multiple physicochemical properties.
Cresset, innovative provider of chemistry software and services, announces 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 your project. It searches chemical databases for biologically equivalent replacements for key moieties in your 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 today. 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 customise the search space to focus on results that they know they can synthesise 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.
Spark is a powerful way of generating novel and diverse structures for your project. Spark uses Cresset’s field technology to find biologically equivalent replacements for key moieties in your molecule, finding new structures in unexplored chemical space.
Use Spark to optimize your leads and improve your IP position, or to switch scaffolds completely while retaining activity and minimizing ADME and toxicity issues.
Cresset develops software for calculating and comparing the molecular field characteristics of chemical compounds. Cresset also offers consultancy services which enable companies to outsource computational chemistry work to achieve high value, on-demand expertise, particularly in the areas of library design, virtual screening, scaffold hopping, lead optimization and patent analysis.
Cresset’s field technology uses the surface properties of molecules to evaluate their activities and properties, rather than relying on 2D structure similarity, which enables Cresset’s users to find more interesting, novel and relevant results than other methods. This field technology provides a smarter, structure independent way of hit-finding, lead switching and lead optimization in drug discovery and other chemistry-based research projects. Cresset’s field technologies have been successfully applied to a very wide range of target classes, with and without structural information, on over 100 projects for major pharmaceutical and biotechnology companies.