Spinifex Publication in Journal of Medicinal Chemistry

17 Jul 2011

DesertSci, in collaboration with F. Hoffmann La-Roche have a new paper published in the Journal of Medicinal Chemistry, describing the application of Spinifex. The paper is: ‘A Robust Clustering Method for Chemical Structures’, M. Stahl, H. Mauser, M. Tsui, N.R. Taylor, J. Med. Chem, 2005, 48 (13), 4358-4366.

The JMedChem paper describes clustering based on finding the largest set of disconnected fragments that two chemical compounds have in common. Spinifex is shown to be the best clustering method compared with other approaches currently in use throughout the pharmaceutical industry. The data sets used in the analysis are available for download allowing other workers to carry out comparisons themselves.

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