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Similarity Approach to QSAR. Application to Antimycobacterial Benzoxazines
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SYSNO ASEP 0104751 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Similarity Approach to QSAR. Application to Antimycobacterial Benzoxazines Title Využití molekulární podobnosti pro návrh QSAR. Aplikace na antimykobakteriálni benzoxaziny Author(s) Gallegos, A. (ES)
Carbó-Dorca, R. (ES)
Ponec, Robert (UCHP-M) RID, ORCID, SAI
Waisser, K. (CZ)Source Title International Journal of Pharmaceutics. - : Elsevier - ISSN 0378-5173
Roč. 269, č. 1 (2004), s. 51-60Number of pages 10 s. Language eng - English Country NL - Netherlands Keywords quantum molecular similarity ; theoretical QSAR models ; antimycobacterial benzoxazines Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z4072921 - UCHP-M Annotation Using this approach it was possible to show that while traditional QSAR models were able to describe the activity only within each of the six sets of studied molecules individually, the proposed approach is much more general and a single universal QSAR model describing the activity of all the 39 studied molecules in all the studied series together was built. The replacement of the oxo group by the thioxo group in position 4 on the benzoxazine ring of the antitubercular 3-(phenyl)-2H-benzoxazine-2,4(3H)-diones increases the activity, as well as the similar replacement in position 2 Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2005
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