Please use this identifier to cite or link to this item: https://dspace.upt.ro/xmlui/handle/123456789/1754
Title: New shape descriptors for quantitative treatment of steric effects. III. A new globularity measure for QSPR/QSAR studies [articol]
Authors: Medeleanu, Mihai
Ciubotariu, Dan
Ciubotariu, Ciprian
Issue Date: 2006
Publisher: Timişoara: Editura Politehnica
Citation: Medeleanu, Mihai. New shape descriptors for quantitative treatment of steric effects. III. A new globularity measure for QSPR/QSAR studies. Timişoara: Editura Politehnica, 2006
Series/Report no.: Buletinul ştiinţific al Universităţii „Politehnica” din Timişoara, România. Seria chimie şi ingineria mediului, Tom 51(65), fasc. 1-2 (2006), p. 9-12
Abstract: Size and shape of the organic molecules are useful descriptors in QSPR/QSAR studies. Usual characterization of molecular size is based on steric parameters like van der Waals, STERIMOL, Charton or Taft types. The main problem with the second molecular property is the quantification of shape. In this paper we propose a new shape descriptor based on van der Waals parameters like volume and surface. The computation algorithm and a set of molecular examples are depicted.
URI: http://primo.upt.ro:1701/primo-explore/fulldisplay?docid=40TUT000135700&context=L&vid=40TUT_V1&lang=ro_RO&search_scope=40TUT&adaptor=Local%20Search%20Engine&tab=default_tab&query=any,contains,New%20shape%20descriptors%20for%20quantitative%20treatment%20of%20steric%20effects&sortby=rank&offset=0 Link Primo
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