Though similar in etymology to bioinformatics, which Hutton describes as "the new kid on the block," cheminformatics presents developers with challenges that bioinformaticians need not face. Cheminformatics software manipulates data that describe a compound's three-dimensional structure, while bioinformatics problems deal with long strings of nucleotides or amino acids. These molecules are unconstrained in terms of their constituent parts—that is, they can contain any element—and these parts can be joined in infinite ways, and assume myriad structures.
Cheminformatics applications generally perform one or more of the following five key functions: data mining, docking, defining quantitative structure-activity relationships (QSAR), pharmacophore mapping, and structure/substructure searching. Although these functions can be used separately, they achieve their greatest impact when used in an integrated environment where researchers can capitalize on the seamless synergy of data handling, filtering, and analysis.
Modern cheminformatics developed as computational technologies advanced. In the 1950s and 1960s, early computational chemists applied ...
