{"?xml":{"@version":"1.0"},"edm:RDF":{"@xmlns:dc":"http://purl.org/dc/elements/1.1/","@xmlns:edm":"http://www.europeana.eu/schemas/edm/","@xmlns:wgs84_pos":"http://www.w3.org/2003/01/geo/wgs84_pos","@xmlns:foaf":"http://xmlns.com/foaf/0.1/","@xmlns:rdaGr2":"http://rdvocab.info/ElementsGr2","@xmlns:oai":"http://www.openarchives.org/OAI/2.0/","@xmlns:owl":"http://www.w3.org/2002/07/owl#","@xmlns:rdf":"http://www.w3.org/1999/02/22-rdf-syntax-ns#","@xmlns:ore":"http://www.openarchives.org/ore/terms/","@xmlns:skos":"http://www.w3.org/2004/02/skos/core#","@xmlns:dcterms":"http://purl.org/dc/terms/","edm:WebResource":[{"@rdf:about":"http://www.dlib.si/stream/URN:NBN:SI:doc-HLBCZBMN/3fade7c8-926d-4065-8522-0aa28a268f7d/HTML","dcterms:extent":"56 KB"},{"@rdf:about":"http://www.dlib.si/stream/URN:NBN:SI:doc-HLBCZBMN/a9d49f5c-60f7-4299-8ad5-3d3a6dca1b10/PDF","dcterms:extent":"468 KB"},{"@rdf:about":"http://www.dlib.si/stream/URN:NBN:SI:doc-HLBCZBMN/20cfe17b-7b27-4d02-a064-bbe455c289cb/TEXT","dcterms:extent":"41 KB"}],"edm:TimeSpan":{"@rdf:about":"1998-2025","edm:begin":{"@xml:lang":"en","#text":"1998"},"edm:end":{"@xml:lang":"en","#text":"2025"}},"edm:ProvidedCHO":{"@rdf:about":"URN:NBN:SI:doc-HLBCZBMN","dcterms:isPartOf":[{"@rdf:resource":"https://www.dlib.si/details/URN:NBN:SI:spr-KC6O72BG"},{"@xml:lang":"sl","#text":"Acta chimica slovenica"}],"dcterms:issued":"2010","dc:creator":["Minovski, Nikola","Šolmajer, Tomaž"],"dc:format":[{"@xml:lang":"sl","#text":"številka:3"},{"@xml:lang":"sl","#text":"letnik:57"},{"@xml:lang":"sl","#text":"str. 529-540"}],"dc:identifier":["ISSN:1318-0207","COBISSID:4501786","URN:URN:NBN:SI:doc-HLBCZBMN"],"dc:language":"en","dc:publisher":[{"@xml:lang":"sl","#text":"Slovenian Chemical Society"},{"@xml:lang":"sl","#text":"Slovensko kemijsko društvo"}],"dc:subject":[{"@xml:lang":"en","#text":"chemistry"},{"@xml:lang":"sl","#text":"farmacija"},{"@xml:lang":"sl","#text":"fluorokinoloni"},{"@xml:lang":"sl","#text":"kemija"},{"@xml:lang":"en","#text":"pharmacy"},{"@xml:lang":"sl","#text":"tuberkuloza"}],"dcterms:temporal":{"@rdf:resource":"1998-2025"},"dc:title":{"@xml:lang":"sl","#text":"Chemometrical exploration of combinatorially generated drug-like space of 6-fluoroquinolone analogs| a QSAR study|"},"dc:description":[{"@xml:lang":"sl","#text":"A classical virtual combinatorial chemistry approach (CombiChem) was applied for combinatorial generation of 5590 novel structurally-similar 6-fluoroquinolone analogs by using a virtual synthetic pathway with selected primary (43) and secondary amines (130). The obtained virtual combinatoriallibrary was filtered using an in-house developed set of cheminformatics drug-likeness filters with pre-integrated Boolean options (TRUE/FALSE) for compounds reductionlselection. The retained number (304) of fluoroquinolone analogs (with TRUE outcome) defines the drug-like chemical space (CombiData). Quantitative structure-activity relationships (QSAR) study on these 304 virtually generated 6-fluoroquinolone analogs with unknown activity values was performed using a pre-built five-parameter multiple linearregression (MLR) model developed on a set of compounds with experimentally determined activity values (R\" = 0.8417, R\".cv= 0.7884). The obtained activity values for the unknown compounds together with the model results were used to define the applicability domain (AD). The obtainedAD offers a good graphical representation and establishment of structure-activityrelationships (SAR) which could be used for design of new 6-fluoroquinolones with possible better activity"},{"@xml:lang":"sl","#text":"Uporabili smo klasični pristop kombinatorične kemije (CombiChem), s katerim smo generirali 5590 novih, strukturnopodobnih 6-fluorokinolonskih analogov z virtualno sintezo z izbranimi primarnimi (43) in sekundarnimi (130) aminskimi substituenti. Tako dobljeno virtualno kombinatorično knjižnico smo filtirali z uporabo našega niza filtrov podobnosti- z -učinkovinami (drug-likeness) z vgrajenimi Booleovimi algebrajskimi operatorji (True/False) za redukcijo/selekcijo niza spojin. Preostali (304) fluorokinolonski analogi z opcijo True definirajo učinkovinam podobni kemijski prostor (CombiData). Kvantitativne relacije med strukturo in učinkovitostjo (QSAR) na teh virtualnih 304 6-fluorokinolonih z neznanimi vrednostmi za biološko aktivnost smo izračunali z vnaprej razvitim pet-parametrskim modelom na osnovi multiple linearne regresije (MLR) na nizu spojin z eksperimentalno določenimi aktivnostmi (Rtr = 0.8417, Rtr-cv= 0.7884). Dobljene vrednosti za aktivnosti neznanih spojin skupaj z rezultati iz modela smo uporabili za definicijo domene aplikabilnosti (AD). Tako dobljena domena aplikabilnosti nudi dobro grafično reprezentacijo in vpogled v relacije struktura-aktivnost za ta niz virtualnih molekul, kar je možno uporabiti za načrtovanje novih 6-fluorokinolonov s potencialno boljšo biološko aktivnostjo"}],"edm:type":"TEXT","dc:type":[{"@xml:lang":"sl","#text":"znanstveno časopisje"},{"@xml:lang":"en","#text":"journals"},{"@rdf:resource":"http://www.wikidata.org/entity/Q361785"}]},"ore:Aggregation":{"@rdf:about":"http://www.dlib.si/?URN=URN:NBN:SI:doc-HLBCZBMN","edm:aggregatedCHO":{"@rdf:resource":"URN:NBN:SI:doc-HLBCZBMN"},"edm:isShownBy":{"@rdf:resource":"http://www.dlib.si/stream/URN:NBN:SI:doc-HLBCZBMN/a9d49f5c-60f7-4299-8ad5-3d3a6dca1b10/PDF"},"edm:rights":{"@rdf:resource":"http://creativecommons.org/licenses/by/4.0/"},"edm:provider":"Slovenian National E-content Aggregator","edm:intermediateProvider":{"@xml:lang":"en","#text":"National and University Library of Slovenia"},"edm:dataProvider":{"@xml:lang":"sl","#text":"Slovensko kemijsko društvo"},"edm:object":{"@rdf:resource":"http://www.dlib.si/streamdb/URN:NBN:SI:doc-HLBCZBMN/maxi/edm"},"edm:isShownAt":{"@rdf:resource":"http://www.dlib.si/details/URN:NBN:SI:doc-HLBCZBMN"}}}}