Generate and prioritise new, relevant compound ideas

Nova helps you to develop new compound optimisation strategies by opening up a world of opportunities in the hunt for those elusive, high-quality compounds you may have overlooked or simply not thought of.

With Nova you can perform de novo design using three approaches:

Chemistry Transformations

Exponentially broaden your search for new compound ideas by taking 'parent' molecules and creating new 'generations' of related compounds using a built-in collection of over 200 common transformations. The resulting compounds 'make sense' from a medicinal chemistry perspective because the transformations are derived from practical experience.

Nova can be extended with your own transformations or the optional BIOSTER database which contains a unique compilation of over 28,000 precedented transformations from the chemistry literature, complete with references.

For further information, take a look at our J. Chem. Inf. Model. paper 'Applying Medicinal Chemistry Transformations and Multiparameter Optimization to Guide the Search for High-Quality Leads and Candidates', where we discuss the methods underlying Chemistry Transformations.

Virtual Library Enumeration

Design virtual libraries using a flexible and easy-to-use scaffold-based enumeration tool to rapidly explore new chemistry ideas. After drawing the scaffold on which your library will be based, you can select multiple functional groups, atoms or fragments to vary at each point of variation.

R-group Clipping

StarDrop's R-group clipping tool enables quick transformation of chemical building blocks into their corresponding substituents for enumeration of virtual libraries and the exploration of new compound ideas. Associated data, such as inventory and cost for each building block, are linked with the enumerated compounds to facilitate ordering for synthesis of the best compounds.

You can save R-groups and the data associated with the corresponding building blocks in a fragment library that can be easily shared with your colleagues. This provides a central location to conveniently access your most commonly-used R-groups for rapid enumeration of virtual libraries.

Matched Series Analysis

The Matsy™ and SAR transfer algorithms for matched series analysis, from NextMove Software Ltd, predict new chemical substitutions that are likely to improve target activity for your projects. They help to answer the question, "What compound should I make next?".

Matched series analysis goes beyond conventional 'matched pair analysis' by using data from longer series of matched compounds (and not just pairs) to make more relevant predictions for a particular chemical series. In addition, all predictions are backed by experimental results which you can view and assess when considering the suggestions.

To learn more about matched series analysis, watch Dr Noel O'Boyle's webinar, 'Beyond Matched Pairs' or take a look at the J. Med. Chem paper 'Using Matched Molecular Series as a Predictive Tool To Optimize Biological Activity' where NextMove Software discuss how Matsy has been developed to generate and search in-house or public domain databases of matched series.

Each of these strategies can be combined with StarDrop's Probabilistic Scoring to quickly focus on compound ideas with the best balance of properties for success in your projects.

The Nova module is available as an optional module for StarDrop. To find out more about StarDrop and the Nova module, or to arrange an online demonstration and perhaps try StarDrop for yourself, please contact us.

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