Substructures, recognition

Doucet, J.P. and Panaye, A. (1998). 3D Structural Information From Property Prediction to Substructure Recognition with Neural Networks. SAR QSAR Environ.Res., 8,249-272. 

B. Debska, B. Guzowska-Swider, and D. Carbol-Bass, J. Chem. Inf. Comput. Set., 40, 330-338 (2000). Automatic Generation of Knowledge Base from Infrared Spectral Database for Substructure Recognition. 

Several models have been published where the fragments are defined on a purely atomic level. This simplifies both the recognition of fragments and the calculation, as correction substructures are not applied (see Eq. (10)). N is the occurrence of the ith atom type. 

Template recognition is the process of finding the most similar sequence. The researcher must choose how to compute similarity. It is possible to run a fast, approximate search of many sequences or a slow, accurate search of a few sequences. Sequences that should be analyzed more carefully are the same protein from a different species, proteins with a similar function or from the same metabolic pathway, or a library of commonly observed substructures if available. 

In the book by Hyde and Andersson (1989), the Nowotny phases are presented as a special case of a group of ID, columnar misfit structures which also include compounds such as Bam(Fe2S4) and other complex sulphides. Layer misfit structures, such as those of some oxide-fluorides, arseno-sulphides, etc., are also presented and classified with reference to a concept of structure commensurability based on the recognition that (along one or more axes) the ratios between the different repeat units of various interpenetrating substructures can (or cannot) be represented as ratios between integer numbers. 

Recognition of presence/absence of substructures in the chemical structure of an unknown organic compound (from spectroscopic data)... 

Recognition of Chemical Substructures from Mass Spectra... 

In this example, we apply D-PLS (PLS discriminant analysis, see Section 5.2.2) for the recognition of a chemical substructure from low-resolution mass spectral data. This type of classification problems stood at the beginning of the use of multivariate data analysis methods in chemistry (see Section 1.3). 

Van drie, J.H., Weininger, D., and Martin, Y.C. ALADDIN an integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures./. Comput.-Aided Mol. Des. 1998, 3, 225-251. 

Amann C, Taraz K, Budzikiewicz H, Meyer JM (2000) The Siderophores of Pseudomonas fluorescens 18.1 and the Importance of Cyclopeptidic Substructures for the Recognition at the Cell Surface. Z Naturforsch 55c 671... 

---