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Therefore, finding highly selective inhibitors for different isoforms of CA is still an ongoing project. Proteochemometrics modeling (PCM) is able to model the bioactivity of multiple compounds against different isoforms of a protein. Therefore, it would be extremely applicable when investigating the selectivity of different ligands towards different receptors. Given the facts, we applied PCM to investigate the interaction space and structural properties that lead to the selective inhibition of CA isoforms by some dithiocarbamates. Our models have provided interesting structural information that can be considered to design compounds capable of inhibiting different isoforms of CA in an improved selective manner. Validity and predictivity of the models were confirmed by both internal and external validation methods; while Y\u2010scrambling approach was applied to assess the robustness of the models. To prove the reliability and the applicability of our findings, we showed how ligands\u2010receptors selectivity can be affected by removing any of these critical findings from the modeling process.<\/jats:p>","DOI":"10.1002\/minf.201600102","type":"journal-article","created":{"date-parts":[[2016,11,16]],"date-time":"2016-11-16T18:34:27Z","timestamp":1479321267000},"source":"Crossref","is-referenced-by-count":13,"title":["Proteochemometric Modeling of the Interaction Space of Carbonic Anhydrase and its Inhibitors: An Assessment of Structure\u2010based and Sequence\u2010based Descriptors"],"prefix":"10.1002","volume":"36","author":[{"given":"Behnam","family":"Rasti","sequence":"first","affiliation":[{"name":"Department of Bioinformatics Institute of Biochemistry and Biophysics University of Tehran  Tehran Iran"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mohsen","family":"Namazi","sequence":"additional","affiliation":[{"name":"Department of Bioinformatics Institute of Biochemistry and Biophysics University of Tehran  Tehran Iran"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"M. H.","family":"Karimi\u2010Jafari","sequence":"additional","affiliation":[{"name":"Department of Bioinformatics Institute of Biochemistry and Biophysics University of Tehran  Tehran Iran"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jahan B.","family":"Ghasemi","sequence":"additional","affiliation":[{"name":"Department of Analytical Chemistry School of Chemistry College of Science University of Tehran  Tehran Iran"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2016,11,15]]},"reference":[{"doi-asserted-by":"publisher","key":"e_1_2_6_2_1","DOI":"10.1016\/j.cbpa.2010.06.161"},{"doi-asserted-by":"publisher","key":"e_1_2_6_3_1","DOI":"10.1146\/annurev.ph.58.030196.002515"},{"doi-asserted-by":"publisher","key":"e_1_2_6_4_1","DOI":"10.1016\/S0034-5687(00)00110-9"},{"doi-asserted-by":"publisher","key":"e_1_2_6_5_1","DOI":"10.1159\/000337275"},{"doi-asserted-by":"publisher","key":"e_1_2_6_6_1","DOI":"10.1139\/y2012-142"},{"key":"e_1_2_6_7_1","first-page":"165","volume":"2","author":"Sterling D.","year":"2001","journal-title":"JOP."},{"doi-asserted-by":"publisher","key":"e_1_2_6_8_1","DOI":"10.1038\/sj.ki.5002020"},{"doi-asserted-by":"publisher","key":"e_1_2_6_9_1","DOI":"10.1016\/j.cccn.2004.07.009"},{"doi-asserted-by":"publisher","key":"e_1_2_6_10_1","DOI":"10.1016\/j.tips.2006.09.002"},{"doi-asserted-by":"publisher","key":"e_1_2_6_11_1","DOI":"10.1038\/nrd2467"},{"doi-asserted-by":"publisher","key":"e_1_2_6_12_1","DOI":"10.1158\/0008-5472.CAN-11-2520"},{"key":"e_1_2_6_13_1","first-page":"343","volume":"90","author":"Chegwidden W. 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