Utilizaţi acest identificator pentru a cita sau a face link la acest document:
https://dspace.upt.ro/xmlui/handle/123456789/1754
Titlu: | New shape descriptors for quantitative treatment of steric effects. III. A new globularity measure for QSPR/QSAR studies [articol] |
Autori: | Medeleanu, Mihai Ciubotariu, Dan Ciubotariu, Ciprian |
Data publicării: | 2006 |
Editura: | Timişoara: Editura Politehnica |
Citare: | Medeleanu, Mihai. New shape descriptors for quantitative treatment of steric effects. III. A new globularity measure for QSPR/QSAR studies. Timişoara: Editura Politehnica, 2006 |
Serie/Nr. raport: | 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 |
Colecţia: | Articole științifice/Scientific articles |
Fişierele documentului:
Fişier | Descriere | Mărime | Format | |
---|---|---|---|---|
BUPT_ART_Medeleanu_f.pdf | 307.67 kB | Adobe PDF | Vizualizare/Deschidere |
Documentele din DSpace sunt protejate de legea dreptului de autor, cu toate drepturile rezervate, mai puţin cele indicate în mod explicit.