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The reliability of scoring functions can be improved by including quantum effects. Here, we demonstrate the ranking power of the semiempirical quantum mechanics (SQM)\/implicit solvent (COSMO) scoring function by using a challenging set of 10 inhibitors binding to carbonic anhydrase\u2005II through Zn<jats:sup>2+<\/jats:sup> in the active site. This new dataset consists of the high\u2010resolution (1.1\u20131.4\u2005\u00c5) crystal structures and experimentally determined inhibitory constant (<jats:italic>K<\/jats:italic><jats:sub>i<\/jats:sub>) values. It allows for evaluation of the common approximations, such as representing the solvent implicitly or by using a single target conformation combined with a set of ligand docking poses. SQM\/COSMO attained a good correlation of <jats:italic>R<\/jats:italic><jats:sup><jats:italic>2<\/jats:italic><\/jats:sup> of 0.56\u20130.77 with the experimental inhibitory activities, benefiting from careful handling of both noncovalent interactions (e.g. charge transfer) and solvation. This proof\u2010of\u2010concept study of SQM\/COSMO ranking for metalloprotein\u2013ligand systems demonstrates its potential for hit\u2010to\u2010lead applications.<\/jats:p>","DOI":"10.1002\/cphc.201701104","type":"journal-article","created":{"date-parts":[[2018,1,10]],"date-time":"2018-01-10T03:06:11Z","timestamp":1515553571000},"page":"873-879","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":36,"title":["Ranking Power of the SQM\/COSMO Scoring Function on Carbonic Anhydrase\u2005II\u2013Inhibitor Complexes"],"prefix":"10.1002","volume":"19","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3890-7831","authenticated-orcid":false,"given":"Adam","family":"Pecina","sequence":"first","affiliation":[{"name":"Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences  Flemingovo nam. 2 16610 Prague 6 Czech 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