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Herein, we report identification of two novel classes of factor XIIa inhibitors. The first one is triazolopyrimidine derivatives designed on the basis of the literature aminotriazole hit and identified using virtual screening of the focused library. The second class is a spirocyclic furo[3,4\u2010\n                    <jats:italic>c<\/jats:italic>\n                    ]pyrrole derivatives identified by virtual screening of a large chemical library of drug\u2010like compounds performed in a previous study but confirmed\n                    <jats:italic>in\u2005vitro<\/jats:italic>\n                    here. In both cases, the prediction of inhibitory activity is based on the score of the SOL docking program, which uses the MMFF94 force field to calculate the binding energy. For the best ligands selected in virtual screening of the large chemical library, postprocessing with the PM7 semiempirical quantum\u2010chemical method was used to calculate the enthalpy of protein\u2010ligand binding to prioritize 16 compounds for testing in enzymatic assay, and one of them demonstrated micromolar activity. For triazolopyrimidine library, 21 compounds were prioritized for the testing based on docking scores, and visual inspection of docking poses. Of these, 4 compounds showed inhibition of factor XIIa at 30\u2005\u03bcM.\n                  <\/jats:p>","DOI":"10.1002\/minf.202200205","type":"journal-article","created":{"date-parts":[[2022,11,3]],"date-time":"2022-11-03T23:26:40Z","timestamp":1667518000000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Experimentally Validated Novel Factor XIIa Inhibitors Identified by Docking and Quantum Chemical Post\u2010processing"],"prefix":"10.1002","volume":"42","author":[{"given":"Ivan","family":"Ilin","sequence":"first","affiliation":[{"name":"Dimonta, Ltd.  117186 Moscow Russia"},{"name":"Research Computing Center Lomonosov Moscow State University  119992 Moscow Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nadezhda","family":"Podoplelova","sequence":"additional","affiliation":[{"name":"Dmitry Rogachev National Medical Research Center Of Pediatric Hematology, Oncology and Immunology  117997 Moscow Russia"},{"name":"Center for Theoretical Problems of Physicochemical Pharmakology  119991 Moscow Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alexey","family":"Sulimov","sequence":"additional","affiliation":[{"name":"Dimonta, Ltd.  117186 Moscow Russia"},{"name":"Research Computing Center Lomonosov Moscow State University  119992 Moscow Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4777-6522","authenticated-orcid":false,"given":"Danil","family":"Kutov","sequence":"additional","affiliation":[{"name":"Dimonta, Ltd.  117186 Moscow Russia"},{"name":"Research Computing Center Lomonosov Moscow State University  119992 Moscow Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anna","family":"Tashchilova","sequence":"additional","affiliation":[{"name":"Dimonta, Ltd.  117186 Moscow Russia"},{"name":"Research Computing Center Lomonosov Moscow State University  119992 Moscow Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mikhail","family":"Panteleev","sequence":"additional","affiliation":[{"name":"Dmitry Rogachev National Medical Research Center Of Pediatric Hematology, Oncology and Immunology  117997 Moscow Russia"},{"name":"Center for Theoretical Problems of Physicochemical Pharmakology  119991 Moscow Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Khidmet","family":"Shikhaliev","sequence":"additional","affiliation":[{"name":"Department of Organic Chemistry Faculty of Chemistry Voronezh State University  1 Universitetskaya sq. 394018 Voronezh Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mikhail","family":"Krysin","sequence":"additional","affiliation":[{"name":"Department of Organic Chemistry Faculty of Chemistry Voronezh State University  1 Universitetskaya sq. 394018 Voronezh Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nadezhda","family":"Stolpovskaya","sequence":"additional","affiliation":[{"name":"Department of Organic Chemistry Faculty of Chemistry Voronezh State University  1 Universitetskaya sq. 394018 Voronezh Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Andrey","family":"Potapov","sequence":"additional","affiliation":[{"name":"Department of Organic Chemistry Faculty of Chemistry Voronezh State University  1 Universitetskaya sq. 394018 Voronezh Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vladimir","family":"Sulimov","sequence":"additional","affiliation":[{"name":"Dimonta, Ltd.  117186 Moscow Russia"},{"name":"Research Computing Center Lomonosov Moscow State University  119992 Moscow Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2022,11,21]]},"reference":[{"key":"e_1_2_8_2_1","unstructured":"\u201cWHO Fact Sheet. 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