title: Virtual generation of agents against Mycobacterium tuberculosis. A QSAR study.
abstract: A QSAR 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 involving the substituted benzoxazines and phenylquinazolines. In order to evaluate the reliability of the proposed linear QSAR model, several statistical tests were proposed. The resulting model was subsequently applied to a wider virtual molecular library, which, together with the original set of 64 molecules with known activities contained another 512 molecules for which the predictions were made. Based on this prediction some new structures were proposed as especially promising candidates for active anti-tuberculotic drugs.
authors.affiliation: Institute of Computational Chemistry, Universitat de Girona, Facultat de Ciències, Avda. Montilivi s/n, Girona, Spain. emili@iqc.udg.es
authors.forename: Emili
authors.initials: E
authors.lastname: Besalú
authors.forename: Robert
authors.initials: R
authors.lastname: Ponec
authors.forename: Jesus Vicente
authors.initials: JV
authors.lastname: de Julián-Ortiz
mesh_terms: D000465:Algorithms; D000995:Antitubercular Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D006574:Heterocyclic Compounds, 2-Ring / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D008956:Models, Chemical; D015394:Molecular Structure; D009169:Mycobacterium tuberculosis / Q000187:drug effects*; D010078:Oxazines / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D021281:Quantitative Structure-Activity Relationship; D011799:Quinazolines / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology
chemical_list: D000995:Antitubercular Agents; D006574:Heterocyclic Compounds, 2-Ring; D010078:Oxazines; D011799:Quinazolines