Toward high-throughput, multicriteria protein-structure comparison and analysis
Abstract
Protein-structure comparison (PSC) is an essential component of biomedical research as it impacts on, e.g., drug design, molecular docking, protein folding and structure prediction algorithms as well as being essential to the assessment of these predictions. Each of these applications, as well as many others where molecular comparison plays an important role, requires a different notion of similarity that naturally lead to the multicriteria PSC (MC-PSC) problem. Protein (Structure) Comparison, Knowledge, Similarity, and Information (ProCKSI) (www.procksi.org) provides algorithmic solutions for the MC-PSC problem by means of an enhanced structural comparison that relies on the principled application of information fusion to similarity assessments derived from multiple comparison methods. Current MC-PSC works well for moderately sized datasets and it is time consuming as it provides public service to multiple users. Many of the structural bioinformatics applications mentioned above would benefit from the ability to perform, for a dedicated user, thousands or tens of thousands of comparisons through multiple methods in real time, a capacity beyond our current technology. In this paper, we take a key step into that direction by mea...Continue Reading
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