DesertSci announces the release of Spinifex version 2.2 – advanced chemical similarity software.
Spinifex rapidly computes the Maximum Overlapping Set (MOS) of a pair of chemical structures. Molecular comparisons based on the MOS are very useful for clustering chemically related compounds. Highlights of recent advances include:
fine-tuning specifically for handling molecules relevant to medicinal chemistry. The methods used for handling rings, for differentiating atom types, for measuring similarity, and for generating meaningful clusters, have been optimised to meet the needs of HTS data analysis, lead discovery and lead optimisation
improved performance of the hierarchical clustering code
can be used as a stand-alone command line tool, that can be executed on a single processor computer, or in parallel, distributed over multiple computers using PVM
includes software for: creating molecular alignments, hierarchical clustering, viewing multiple molecules in rasmol, and utilities for managing and manipulating sdf files