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We present MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water. MolTaut works by enumerating possible tautomeric states with tautomeric transformation rules, ranking tautomers with their relative internal energies and solvation energies calculated by AI-based models, and generating preferred ionization states according to predicted microscopic pKa. Our test shows that the ranking ability of the AI-based tautomer scoring approach is comparable to the DFT method (wB97X\/6-31G*\/\/M062X\/6-31G*\/SMD) from which the AI models try to learn. We find that the substitution effect on tautomeric equilibrium is well predicted by MolTaut, which is helpful in computer-aided ligand design. The source code of MolTaut is freely available to researchers and can be accessed at https:\/\/github.com\/xundrug\/moltaut. To facilitate the usage of MolTaut by medicinal chemists, we made a free web server, which is available at http:\/\/moltaut.xundrug.cn. MolTaut is a handy tool for investigating the tautomerization issue in drug discovery.<\/jats:p>","DOI":"10.1021\/acs.jcim.2c01393","type":"journal-article","created":{"date-parts":[[2023,3,20]],"date-time":"2023-03-20T11:02:10Z","timestamp":1679310130000},"page":"1833-1840","source":"Crossref","is-referenced-by-count":15,"title":["MolTaut: A Tool\nfor the Rapid Generation of Favorable\nTautomer in Aqueous Solution"],"prefix":"10.1021","volume":"63","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9465-3971","authenticated-orcid":true,"given":"Xiaolin","family":"Pan","sequence":"first","affiliation":[{"name":"East China Normal University , , ,","place":["Shanghai, China, 200062"]},{"name":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai , ,","place":["Shanghai, China, 200062"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fanyu","family":"Zhao","sequence":"additional","affiliation":[{"name":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai , ,","place":["Shanghai, China, 200062"]},{"name":"New York University , , ,","place":["New York, United States, 10003"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yueqing","family":"Zhang","sequence":"additional","affiliation":[{"name":"East China Normal University , , ,","place":["Shanghai, China, 200062"]},{"name":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai , ,","place":["Shanghai, China, 200062"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xingyu","family":"Wang","sequence":"additional","affiliation":[{"name":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai , ,","place":["Shanghai, China, 200062"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xudong","family":"Xiao","sequence":"additional","affiliation":[{"name":"East China Normal University , , ,","place":["Shanghai, China, 200062"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4612-1863","authenticated-orcid":true,"given":"John Z. H.","family":"Zhang","sequence":"additional","affiliation":[{"name":"East China Normal University , , ,","place":["Shanghai, China, 200062"]},{"name":"Chinese Academy of Sciences , , , ,","place":["Shenzhen, Guangdong, China, 518055"]},{"name":"Chinese Academy of Sciences , , ,","place":["Shenzhen, China, 518055"]},{"name":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai , ,","place":["Shanghai, China, 200062"]},{"name":"New York University , , ,","place":["New York, United States, 10003"]},{"name":"Shanxi University , , , ,","place":["Taiyuan, Shanxi, China, 030006"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5477-4894","authenticated-orcid":true,"given":"Changge","family":"Ji","sequence":"additional","affiliation":[{"name":"East China Normal University , , ,","place":["Shanghai, China, 200062"]},{"name":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai , ,","place":["Shanghai, China, 200062"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2023,3,20]]},"reference":[{"issue":"6","key":"2026081804443803300_cit1","doi-asserted-by":"publisher","first-page":"485","DOI":"10.1007\/s10822-010-9329-5","article-title":"So you\nthink you understand tautomerism?","volume":"24","author":"Sayle","year":"2010","journal-title":"J. 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