Fragment search

Fragment search in the Cambridge Crystallographic Data Base reveals 127 hits out of 42381 entries (state May 1985) having dimethyl sulfoxide as the search query and allowing for the presence of metal atoms. In absence of such elements, the number of hits is reduced to 27. 

This table includes all examples listed in the CSD (version 4.20,1990) located by a fragment search (i.e. CONNSER) for C—M bonds where M = group la or Ua metals irrespective of the hybridization of carbon. 

Randic, M. (1978a). Fragment Search in Acyclic Structures. I.Chem.Inf.Comput.Sci., 18,101-107. Randic, M. (1978b). The Structural Origin of Chromatographic Retention Data. J.Chromat., 161, 1-14. 

Randic, M. and Wilkins, C.L. (1979a). Graph-Based Fragment Search in Polycyclic Structures. J.Chem.Inf.Comput.ScL, 19, 23-31. 

While overshadowed by dedicated powder diffraction based structure solution software, single crystal structure solution programs can still be used where a list of HKLs and intensities are available and can be usefully applied (Table 17.23). This allows not only the use of Direct Methods, but also Patterson and Patterson-based fragment searching. Armel Le Bail s Overlap program (listed in Table 17.16) can remove reflections that are excessively overlapped, sometimes aiding single crystal software based structure solution. 

Graf W, Kaindl HK, Kniess H, Schmidt B, Warszawski R. Substructure retrieval by means of the BASIC fragment search dictionary based on the CAS Chemical Registry III system. J Chem Inf Comput Sci 1979 19 51-55. 

Berardi MJ, Shih WM, Harrison SC, Chou JJ (2011) Mitochondrial uncoupling protein 2 structure determined by NMR molecular fragment searching. Nature 476 109-113... 

The WLN-fragment search was notable in that its use did not require full knowledge of the notation and its rules. A "reading" knowledge of WLN was all that was required, and armed with a WLN-fragment dictionary and a short training course, a few adventurous chemists actually used the system themselves. It was not for lack of enthusiasm that the system did not receive full... 

Graf, W. Kaindl, H.K. Kniess, H. I hmidt, B. Warszawski, R. Retrieval by Means of the BASIC Fragment Search Dictionary Bas on the Chemical Abstracts Service Registry III System . J. Chem. Inf. Comput. Sci. 1979,19, 51-55. 

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