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From screening a library of 6.5 million compounds, 21 were selected and were subjected to experimental validation. From these 21 compounds tested, ten D\n                    <jats:sub>2<\/jats:sub>\n                    ligands were identified (47.6\u2009% success rate, among them D\n                    <jats:sub>2<\/jats:sub>\n                    receptor antagonists, as expected) that have additional affinity for other receptors tested, in particular 5\u2010HT\n                    <jats:sub>2A<\/jats:sub>\n                    receptors. The affinity (\n                    <jats:italic>K<\/jats:italic>\n                    <jats:sub>i<\/jats:sub>\n                    values) of the compounds ranged from 58\u2005n\n                    <jats:sc>m<\/jats:sc>\n                    to about 24\u2005\u03bc\n                    <jats:sc>m<\/jats:sc>\n                    . Similarity and fragment analysis indicated a significant degree of structural novelty among the identified compounds. We found one D\n                    <jats:sub>2<\/jats:sub>\n                    receptor antagonist that did not have a protonatable nitrogen atom, which is a key structural element of the classical D\n                    <jats:sub>2<\/jats:sub>\n                    pharmacophore model necessary for interaction with the conserved Asp(3.32) residue. This compound exhibited greater than 20\u2010fold binding selectivity for the D\n                    <jats:sub>2<\/jats:sub>\n                    receptor over the D\n                    <jats:sub>3<\/jats:sub>\n                    receptor. We provide additional evidence that the amide hydrogen atom of this compound forms a hydrogen bond with Asp(3.32), as determined by tests of its derivatives that cannot maintain this interaction.\n                  <\/jats:p>","DOI":"10.1002\/cmdc.201500599","type":"journal-article","created":{"date-parts":[[2016,3,19]],"date-time":"2016-03-19T03:23:21Z","timestamp":1458357801000},"page":"718-729","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":58,"title":["Structure\u2010Based Virtual Screening for Dopamine D\n                    <sub>2<\/sub>\n                    Receptor Ligands as Potential Antipsychotics"],"prefix":"10.1002","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8679-9623","authenticated-orcid":false,"given":"Agnieszka A.","family":"Kaczor","sequence":"first","affiliation":[{"name":"Department of Synthesis and Chemical Technology of Pharmaceutical Substances with Computer Modeling Lab Faculty of Pharmacy with Division for Medical Analytics Medical University of Lublin  4A\u2005Chod\u017aki St. 20059 Lublin Poland"},{"name":"School of Pharmacy University of Eastern Finland  Yliopistonranta\u20051, P.O. Box 1627 70211 Kuopio Finland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Andrea G.","family":"Silva","sequence":"additional","affiliation":[{"name":"Department of Pharmacology Universidade de Santiago de Compostela Center for Research in Molecular Medicine and Chronic Diseases (CIMUS)  Avda de Barcelona 15782 Santiago de Compostela Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mar\u00eda I.","family":"Loza","sequence":"additional","affiliation":[{"name":"Department of Pharmacology Universidade de Santiago de Compostela Center for Research in Molecular Medicine and Chronic Diseases (CIMUS)  Avda de Barcelona 15782 Santiago de Compostela Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Peter","family":"Kolb","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry Philipps University Marburg  Marbacher Weg\u20056 35032 Marburg Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mari\u00e1n","family":"Castro","sequence":"additional","affiliation":[{"name":"Department of Pharmacology Universidade de Santiago de Compostela Center for Research in Molecular Medicine and Chronic Diseases (CIMUS)  Avda de Barcelona 15782 Santiago de Compostela Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Antti","family":"Poso","sequence":"additional","affiliation":[{"name":"School of Pharmacy University of Eastern Finland  Yliopistonranta\u20051, P.O. 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