Geometric fingerprinting

Brown N, McKay B, Gasteiger J. Fingal A novel approach to geometric fingerprinting and a comparative study of its application to 3D-QSAR modelling. QSAR Comb Sci 2005 24 480 1. 

Brown, N., McKay, B. and Gasteiger, J. (2005) Fingal a novel approach to geometric fingerprinting and a... 

The resonance Raman spectra are very rich in information. They carry not only a fingerprint of a type of carotenoid and its conformation, but also the information about molecular distortion. Even though the geometric changes are relatively small, resonance Raman can be very useful for the identification and the probing properties of the xanthophyll binding loci. 

Rigid 3D-fingerprints consider only a single conformation of the molecule, while flexible 3D-fingerprints account for all the geometric features that can be achieved, based on a conformational exploration of the considered molecule, usually based on the incremental rotation of all the rotatable bonds. 

PDT fingerprints (or Pharmacophore Definition Triplets fingerprints) are 3-point pharmacophore vectorial descriptors, where each bit is set to one or zero, depending on the presence or absence of a specific combination of three pharmacophoric points and three geometric distances [Matter and Potter, 1999]. 

Five pharmacophore point types are used to generate PDT fingerprints hydrogen-bond acceptor atom, hydrogen-bond donor atom, acceptor site, donor site, and hydrophobic center. While donor and acceptor atoms are part of the molecule, site points refer to interaction points located on a virtual receptor defined by geometrical criteria [Martin, Bures et al., 1993]. Interfeature distances from 2.5 to 15.0 A are divided into 27 distance bins of equal width (i.e.,... 

Summaries of the information content of EPR spectroscopic methods (in particular on nitroxide radicals) and the length scales of interest are given in Fig. 3. Focusing on one radical ( observer spin ), the standard method continuous wave (CW) EPR at any temperature and echo-detected (ED) EPR at low temperatures give valuable information on the fingerprint of the radical. This is mainly the electronic but can also be the geometric structure of the radical center. From CW EPR spectral analysis and/or simulations, rotational motion on the time scale 10 ps - 1 ps can be characterized qualitatively and quantitatively. Furthermore, in CW EPR, radicals also intrinsically report on their immediate (usually up to a few solvation layers, maximum up to 2 nm) chemical environment (e.g., polarity, proticity, etc.). 

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