Three-dimensional fingerprints

The LIF system developed by Kenny s group permits also three-dimensional fingerprint of the sample although it consists of fluorescence intensities as a function of excitation and emission wavelength rather than decay time and emission wavelength. 

Data analysis is one aspect of multidimensional analyses that must be optimized in the future. The analysis of chromatographic data beyond one dimension is still exceedingly problematic, especially in the analyses of highly complex mixtures. Better software may need to be developed in order to analyze two- and three-dimensional peaks due to their complexity. Three-dimensional data is only useful today in terms of fingerprinting and often that even requires extensive data analysis. A great deal of research must still be carried out to make the interpretation and quantification of multidimensional data easier. 

Xue L, Stahura FL, Godden JW, Bajorath J. Mini-fingerprints detect similar activity of receptor ligands previously recognized only by three-dimensional pharmacophore-based methods. J Chem Inf Comp Sci 2001 41 394-401. 

Often, all alignment-based methods and molecular field and potential calculations are classified as pharmacophore perception techniques. We will include most of these methods in this review however, when using the term pharmacophore model, we will be referring mainly to one specific type of perception, namely three-dimensional feature-based pharmacophore models represented by geometry or location constraints, qualitative or quantitative. An extrapolation of the pharmacophore approach to a set of multi-dimensional descriptors (pharmacophore fingerprints) has been developed mostly for library design and focusing purposes [3-8]. 

Deng, Z., Chuaqui, C., Singh, J., Structural interaction fingerprint (SI Ft) A novel method for analyzing three-dimensional protein-ligand binding interactions. J. Med. Chem. 2004, 47, 337-344. 

In this chapter, we describe a simple and robust approach for representing and analyzing three-dimensional protein-ligand complexes called SIFt (Structural Interaction Fingerprint) [6, 7]. We will show how this method can be applied to organizing and analyzing the structural information within the protein kinase family and also how this can be applied to virtual screening for inhibitors. 

Once it has started folding, the protein eventually tightens into a specific three-dimensional shape, called its tertiary structure. Just like humans have unique sets of fingerprints, every protein has a unique tertiary structure, which is responsible for its properties and function. The tertiary structure is held together by bonds between the R groups of the amino acids in the protein, and so depends on the amino acid sequence. There are three kinds of bonds involved in tertiary protein structure ... 

A better representation of the three-dimensional lead isotope fingerprint can be made by using a multivariate discriminant analysis. Figure 3 shows the characteristic lead isotope composition of the same three ore deposits that was prepared by using multivariate discriminant analysis (Pollard, M., University of Cardiff, personal communication in 1986). It shows clearly, as the two-dimensional diagrams do not, that these fields may be resolved by using all three isotopic ratios. 

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