Unprecedented control over scaffold hopping searches with Spark V10.3

New fragment databases give 25% increase in available chemical space Cambridge, UK – 30th October 2014 – Cresset, provider of computational chemistry software and services, announces the release of Spark V10.3 for scaffold hopping and R-group exploration. Spark finds biologically equivalent replacements for sections of an active molecule, generating new ideas and helping you escape…

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October 2014 newsletter

Spark V10.3 released We are delighted to announce the release of Spark V10.3, Cresset’s idea and bioisostere generator. This release of Spark brings many enhancements, including: Tile view of results, enhanced protein support, improved control over product minimization, SMARTS filtering of fragments and results, new databases of fragments and reagents. Read more. Case study Spark…

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Web clip: Using radial plots to visualize multiple parameters simultaneously

Optimizing the physical properties of molecules is a key goal in most drug discovery or agrochemical projects. Molecules must be active but also need to reach the site of action, at the correct concentration and for long enough (but not too long) to be useful. In a spreadsheet these properties are listed as numerical values…

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Web clip: Spark V10.3 – Using Spark’s tile view and tags to rapidly assess scaffold hopping results

Version V10.3 of Spark, Cresset’s computational chemistry software for idea and bioisostere generation, includes the ability to ‘tag’ results with a custom user-defined note that can be used for sorting, filtering, and decision-making. This expands on the ‘favorites’ designation in that tags can be used to explain why a result was flagged as a favorite….

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Using Spark V10.3 to generate novel IP for DPP-IV

The new release of Spark V10.3 brings new fragment databases and new advanced filters to control the chemical and physico-chemical space on results. In this case study we apply these new features to the search for new terminal groups for a series of Dipeptidyl Peptidase IV (DPP-IV) inhibitors. Experimental Setup We downloaded the pdb file…

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