Substructural molecular fragment

Varnek, A., Wipff, G., Solov ev, V.P. 2002. Assessment of the macrocyclic effect for the complexation of crown-ethers with alkali cations using substructural molecular fragments. J. Chem. Inf. Comput. Sci. 42 812-829. 

Solov ev, V.P Vamek, A. Anti-HIV activity of HEPT, TIBO, and cyclic urea derivatives Structure-property studies, focused combinatorial library generation, and hits selection using substructural molecular fragments method. J. Chem. Inf. Comp. Sci. 2003,43 (5), 1703-1719. 

Lines 4—18 form the connection table (Ctah), containing the description of the collection of atoms constituting the given compound, which can be wholly or partially connected by bonds. Such a collection can represent molecules, molecular fragments, substructures, substituent groups, and so on. In case of a Molfile, the Ctah block describes a single molecule. 

C. Borgelt and M.R. Berthold, Mining molecular fragments finding relevant substructures of molecules, in Proceedings of the International Conference on Data Mining (ICDM), 2002, pp. 51-58. 

Substructure searching has also been coupled with statistical analysis to identify molecular fragments that are associated with biological activity of test compounds (Roberts et al. 2000). For example, substructures can be taken from series of active compounds and their frequency of occurrence in compound databases can be determined. Then the statistical significance of this frequency of occurrence in active molecules and database compounds can be compared which might indicate whether or not a specific structural motif could be responsible for a given biological activity. 

The extension of the developing structure to C7 is especially important, becau.se it unites substructure 8-3 with the third molecular fragment (comprising C7-CS-C6) shown in Figure 8-4, to produce substructure 8-4. 

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