RECCR Rensselaer Exploratory Center for Cheminformatics Research


Molecular Lipophilicity Potential



PI:Curt M. Breneman

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Protein Dissimilarity Analysis using Shape/Property Descriptors


Since these representations of protein structure are independent of molecular alignment, and can be placed on the same length scale (Fig 6), the structural and electronic dissimilarity of proteins can be quantitatively compared in pairwise fashion by determining rms differences between the histogram distributions.

The utility of these comparison tools will be tested as a method for classifying proteins, and also as a means for developing protein-specific kernel functions for use in machine-learning applications such as SVM regression and KPLS.

The ability to quantitatively relate shape and electronic property differences between proteins without the need for alignment or substructure comparisons provides a new category of information that can be used with traditional sequence-based prediction tools to estimate or model protein behavior.

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