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Virtual Generation of Agents against Mycobacterium tuberculosis. A QSAR Study
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SYSNO ASEP 0166933 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Virtual Generation of Agents against Mycobacterium tuberculosis. A QSAR Study Author(s) Besalú, E. (ES)
Ponec, Robert (UCHP-M) RID, ORCID, SAI
de Julián-Ortiz, J. V. (ES)Source Title Molecular Diversity. - : Springer - ISSN 1381-1991
Roč. 6, - (2003), s. 107-120Number of pages 14 s. Language eng - English Country NL - Netherlands Keywords cross-validation ; linear models ; virtual molecular libraries Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z4072921 - UCHP-M Annotation A QASAR approach based on the use of various topological indices as new theoretical molecular descriptors was applied to the study of a set of 64 anti-tuberculosis agents involvinf the substituted benzoxazines and phenylquinazolines. The resulting model was subsequently applied to a wider virtual molecular library, which, together with the original set of 64 molecules with known activities another 512 molecules for which the predictions were made. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2004
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