title: An interactive visualization tool to explore the biophysical properties of amino acids and their contribution to substitution matrices.
abstract: BACKGROUND
  Quantitative descriptions of amino acid similarity, expressed as probabilistic models of evolutionary interchangeability, are central to many mainstream bioinformatic procedures such as sequence alignment, homology searching, and protein structural prediction. Here we present a web-based, user-friendly analysis tool that allows any researcher to quickly and easily visualize relationships between these bioinformatic metrics and to explore their relationships to underlying indices of amino acid molecular descriptors.
  
  
  RESULTS
  We demonstrate the three fundamental types of question that our software can address by taking as a specific example the connections between 49 measures of amino acid biophysical properties (e.g., size, charge and hydrophobicity), a generalized model of amino acid substitution (as represented by the PAM74-100 matrix), and the mutational distance that separates amino acids within the standard genetic code (i.e., the number of point mutations required for interconversion during protein evolution). We show that our software allows a user to recapture the insights from several key publications on these topics in just a few minutes.
  
  
  CONCLUSIONS
  Our software facilitates rapid, interactive exploration of three interconnected topics: (i) the multidimensional molecular descriptors of the twenty proteinaceous amino acids, (ii) the correlation of these biophysical measurements with observed patterns of amino acid substitution, and (iii) the causal basis for differences between any two observed patterns of amino acid substitution. This software acts as an intuitive bioinformatic exploration tool that can guide more comprehensive statistical analyses relating to a diverse array of specific research questions.
authors.affiliation: Department of Biological Sciences, University of Maryland, Baltimore County, 1000 Hilltop Circle, Baltimore, MD 21250, USA. bulka1@umbc.edu
authors.forename: Blazej
authors.initials: B
authors.lastname: Bulka
authors.forename: Marie
authors.initials: M
authors.lastname: desJardins
authors.forename: Stephen J
authors.initials: SJ
authors.lastname: Freeland
mesh_terms: D000595:Amino Acid Sequence; D019943:Amino Acid Substitution; D000596:Amino Acids / Q000737:chemistry*; D019295:Computational Biology; D030562:Databases, Protein; D057927:Hydrophobic and Hydrophilic Interactions; D020407:Internet; D011506:Proteins / Q000737:chemistry*; D016415:Sequence Alignment; D020539:Sequence Analysis, Protein / Q000379:methods; D017386:Sequence Homology, Amino Acid; D012984:Software; D018511:Systems Integration; D014584:User-Computer Interface
chemical_list: D000596:Amino Acids; D011506:Proteins