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Many <jats:styled-content style=\"fixed-case\">QSAR<\/jats:styled-content>\/<jats:styled-content style=\"fixed-case\">QSPR<\/jats:styled-content> (quantitative structure\u2013activity\/property relationship) researches have been carried out to design potent carbonic anhydrase inhibitors (<jats:styled-content style=\"fixed-case\">CAI<\/jats:styled-content>s); however, using inhibitors with no selectivity for different isoforms can lead to major side\u2010effects. Given that <jats:styled-content style=\"fixed-case\">QSAR<\/jats:styled-content>\/<jats:styled-content style=\"fixed-case\">QSPR<\/jats:styled-content> methods are not capable of covering multiple targets in a unified model, we have applied the proteochemometric approach to model the interaction space that governs selective inhibition of different <jats:styled-content style=\"fixed-case\">CA<\/jats:styled-content> isoforms by some mono\u2010\/dihydroxybenzoic acid esters. Internal and external validation methods showed that all models were reliable in terms of both validity and predictivity, whereas Y\u2010scrambling assessed the robustness of the models. To prove the applicability of our models, we showed how structural changes of a ligand can affect the selectivity. Our models provided interesting information that can be useful for designing inhibitors with selective behavior toward isoforms of carbonic anhydrases, aiding in their selective inhibition.<\/jats:p>","DOI":"10.1111\/cbdd.12759","type":"journal-article","created":{"date-parts":[[2016,3,19]],"date-time":"2016-03-19T07:23:53Z","timestamp":1458372233000},"page":"341-353","source":"Crossref","is-referenced-by-count":16,"title":["Quantitative Characterization of the Interaction Space of the Mammalian Carbonic Anhydrase Isoforms I, <scp>II<\/scp>,<scp> VII<\/scp>,<scp> IX<\/scp>,<scp> XII<\/scp>, and <scp>XIV<\/scp> and their Inhibitors, Using the Proteochemometric Approach"],"prefix":"10.1111","volume":"88","author":[{"given":"Behnam","family":"Rasti","sequence":"first","affiliation":[{"name":"Department of Bioinformatics Institute of Biochemistry and Biophysics University of Tehran PO Box 13145\u20101365 Tehran Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammad 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