Macs in Chemistry

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Spark V10.4 released

 

Cresset have just announced the release of Spark V10.4.

Spark finds biologically equivalent replacements for key moieties in your molecule. Whether your goal is R-group exploration, patent busting or scaffold hopping, your results will include structures you have thought of yourself, plus new structures that make chemical sense and are totally unexpected.

The new features include:-

  • New Cresset reagent databases derived from eMolecules’ building blocks, replacing previous reagents based on ZINC, include availability information for every result
  • New analysis of the conformation of every result using the Torsion Library method of Guba et al. that is based on an analysis of the Cambridge Structural Database (CSD)
  • New configurable connection to external REST service for properties that enables you to add your own data and properties to the Spark experiment
  • Improved Radial Plots to support enhanced multi-parameter optimization.

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