Molecular Formal Concept Analysis for Compound Selectivity Profiling in Biologically Annotated Databases

Abstract

Molecular Formal Concept Analysis (MolFCA), an adaptation of formal concept analysis from information theory, is introduced for the systematic comparison of the selectivity of a compound against multiple targets and the extraction of compounds with complex selectivity profiles from biologically annotated databases. In MolFCA, multiple selectivity queries… (More)
DOI: 10.1021/ci900095v

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