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Automated site-directed drug design: An assessment of the transferability of atomic residual charges (CNDO) for molecular fragments

✍ Scribed by P.-L. Chau; P. M. Dean

Publisher: Springer Netherlands
Year: 1992
Tongue: English
Weight: 709 KB
Volume: 6
Category: Article
ISSN: 0920-654X
DOI: 10.1007/bf00125947

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✦ Synopsis

In this paper a database of atomic residual charges has been constructed for all the molecular fragments defined previously in a combinatorial search of the Cambridge Structural Database. The charges generated for the atoms m each fragment are compared wath charges calculated for whole molecules containing those fragments. The fragment atomic charges lie within 1 S.D. of the mean for 68%, and within 2 S.D. for 91%, of the atoms whose charges were computed for whole molecules. The actual charges on any atom are strongly influenced by the adjacent connected atoms. There is a large spread of atomic residual charge within the fragments database.

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