Spinifex Extension for 3D ligand datasets

21 Sep 2016

We are pleased to announce that Spinifex has been extended for 3D ligand datasets.

Spinifex uses a graph-based Maximum Overlapping Set (MOS) method to identify chemical similarity. The method finds the optimal matching of all Maximum Common Substructures (MCS) for a pair of molecules.  An important new feature of Spinifex, is 3D structure similarity.

We have defined a new similarity metric, one which takes into account the relative spacial orientation of each substructure identified by the 2D similarity analysis. With our typical focus on evidence based development, the new methods have been validated using ligands extracted from protein-ligand structures out of the PDB (http://www.rcsb.org/) .

Furthermore, an additional powerful new feature in the latest release of Spinifex is the ability to identify cluster centroids, allowing for faster analysis of results. Cluster centroids are labeled at different levels of the similarity cutoff.

Spinifex with the 3D similarity metric was found to be significantly better than other current methods, when clustering ligands from similar targets.

For more information about the latest version of Spinifex please contact us at info@desertsci.com

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