{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,26]],"date-time":"2026-05-26T14:09:30Z","timestamp":1779804570082,"version":"3.53.1"},"reference-count":72,"publisher":"American Chemical Society (ACS)","issue":"10","license":[{"start":{"date-parts":[[2026,5,8]],"date-time":"2026-05-08T00:00:00Z","timestamp":1778198400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2026,5,25]]},"DOI":"10.1021\/acs.jcim.6c00150","type":"journal-article","created":{"date-parts":[[2026,5,8]],"date-time":"2026-05-08T13:57:44Z","timestamp":1778248664000},"page":"5824-5837","source":"Crossref","is-referenced-by-count":0,"title":["Enabling Automatic Generation of Protein\u2013Ligand Complex Data Sets with Atomistic Detail"],"prefix":"10.1021","volume":"66","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9304-8251","authenticated-orcid":true,"given":"Torben","family":"Gutermuth","sequence":"first","affiliation":[{"name":"University of Hamburg, ZBH\u2500Center for Bioinformatics, Albert Einstein Ring 8-10, 22761 Hamburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0457-4856","authenticated-orcid":true,"given":"Emanuel S. R.","family":"Ehmki","sequence":"additional","affiliation":[{"name":"University of Hamburg, ZBH\u2500Center for Bioinformatics, Albert Einstein Ring 8-10, 22761 Hamburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7051-8719","authenticated-orcid":true,"given":"Florian","family":"Flachsenberg","sequence":"additional","affiliation":[{"name":"University of Hamburg, ZBH\u2500Center for Bioinformatics, Albert Einstein Ring 8-10, 22761 Hamburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4988-6183","authenticated-orcid":true,"given":"Patrick","family":"Penner","sequence":"additional","affiliation":[{"name":"University of Hamburg, ZBH\u2500Center for Bioinformatics, Albert Einstein Ring 8-10, 22761 Hamburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sophia M. N.","family":"H\u00f6nig","sequence":"additional","affiliation":[{"name":"University of Hamburg, ZBH\u2500Center for Bioinformatics, Albert Einstein Ring 8-10, 22761 Hamburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0004-1221-7765","authenticated-orcid":true,"given":"Tobias","family":"Harren","sequence":"additional","affiliation":[{"name":"University of Hamburg, ZBH\u2500Center for Bioinformatics, Albert Einstein Ring 8-10, 22761 Hamburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9553-6531","authenticated-orcid":true,"given":"Matthias","family":"Rarey","sequence":"additional","affiliation":[{"name":"University of Hamburg, ZBH\u2500Center for Bioinformatics, Albert Einstein Ring 8-10, 22761 Hamburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,5,8]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1007\/BF00126743"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/jm00161a004"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1996.0477"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1996.0897"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/jm0306430"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btq112"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-020-00289-y"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/s41570-022-00363-z"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01211"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01170"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01569"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.2c00460"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00411"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00155"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2000585117"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1038\/s43588-024-00627-2"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-022-00672-x"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","unstructured":"Passaro, S.; Corso, G.; Wohlwend, J.; Reveiz, M.; Thaler, S.; Ram Somnath, V.; Getz, N.; Portnoi, T.; Roy, J.; Stark, H.Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction\n                      bioRxiv\n                      2025 10.1101\/2025.06.14.659707.","DOI":"10.1101\/2025.06.14.659707"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","unstructured":"Lemos, P.; Beckwith, Z.; Bandi, S.; Van Damme, M.; Crivelli-Decker, J.; Shields, B. J.; Merth, T.; Jha, P. K.; De Mitri, N.; Callahan, T. J.SAIR: Enabling Deep Learning for Protein-Ligand Lnteractions with a Synthetic Structural Dataset\n                      bioRxiv\n                      2025 10.1101\/2025.06.17.660168.","DOI":"10.1101\/2025.06.17.660168"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00712"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0220113"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2020.00069"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c02296"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00049"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-023-00787-9"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-023-45086-3"},{"key":"ref27\/cit27","unstructured":"Brocidiacono, M.; Popov, K. I.; Tropsha, A. An Improved Metric and Benchmark for Assessing the Performance of Virtual Screening Models, arXiv:2403.10478. arXiv.org e-Print archive, 2024. https:\/\/arxiv.org\/abs\/2403.10478."},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1716"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01841"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/jm300687e"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1038\/nsb1203-980"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky1075"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkac956"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/jm030580l"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/ci9000053"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btu626"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.6b00491"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1002\/prot.20512"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkm911"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gku1088"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2019.05.024"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkl999"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.2174\/1386207013330670"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv1072"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/18.1.130"},{"key":"ref46\/cit46","unstructured":"Binding DB Website, 2024. https:\/\/www.bindingdb.org\/rwd\/bind\/ByPDBids.jsp. Accessed: July 04, 2024."},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-023-29996-w"},{"key":"ref48\/cit48","unstructured":"Institute E. B. BioChemGraph:\nUnifying Structural and Bioactivity Data to Accelerate Drug Discovery, 2024. https:\/\/www.ebi.ac.uk\/about\/news\/updates-from-data-resources\/biochemgraph-data\/."},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5c02505"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01573"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/ci200324e"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bty692"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00391"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.21105\/joss.04200"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-10-421"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/ci300358c"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M113.490706"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","unstructured":"Fong, R.; Lupardus, P.\n                      Structure of Human HDAC2 in complex with SAHA (vorinostat)\n                      ; Worldwide Protein Data Bank, 2013. 10.2210\/pdb4lxz\/pdb.","DOI":"10.2210\/pdb4lxz\/pdb"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/jm020017n"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/ci990307l"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-12-257"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2011.03.003"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","unstructured":"Chan, W. W.; Wise, S. S.; Kaufman, M. D.\n                      The Crystal Structure of Human Abl1 Kinase Domain T315I Mutant in Complex with DCC-2036\n                      ; Worldwide Protein Data Bank, 2011 10.2210\/pdb3qrj\/pdb.","DOI":"10.2210\/pdb3qrj\/pdb"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1038\/nature08675"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","unstructured":"Cowan-Jacob, S.; Fendrich, G.; Rummel, G.; Strauss, A.\n                      Structure of Abl Kinase in Complex with Imatinib and GNF-2\n                      ; Worldwide Protein Data Bank, 2009. 10.2210\/pdb3k5v\/pdb.","DOI":"10.2210\/pdb3k5v\/pdb"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1016\/j.jare.2024.09.008"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","unstructured":"Zhu, C.; Zhang, Z.\n                      The Crystal Structure of Human Abl1 Kinase Domain in Complex with ABL1-B4\n                      ; Worldwide Protein Data Bank, 2023. 10.2210\/pdb8i7t\/pdb.","DOI":"10.2210\/pdb8i7t\/pdb"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pbio.0040144"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","unstructured":"Levinson, N.; Kuchment, O.\n                      A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain\n                      ; Worldwide Protein Data Bank, 2006. 10.2210\/pdb2g2i\/pdb.","DOI":"10.2210\/pdb2g2i\/pdb"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-020-0731-1"},{"key":"ref71\/cit71","unstructured":"De Vries, I.; Perrakis, A.; Joosten, R. P.\n                      Methods and Principles in Medicinal Chemistry\n                      , 1st ed. Daina, A.; Przewosny, M.; Zoete, V., Eds. Wiley, 2024; pp 201\u2013229."},{"key":"ref72\/cit72","unstructured":"Gutermuth, T.; Ehmki, E. S.; Flachsenberg, F.; Penner, P.; H\u00f6nig, S. M.; Harren, T.; Rarey, M. Supporting Information for the StrAcTable Publication. 2026."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.6c00150","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.6c00150","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,5,26]],"date-time":"2026-05-26T13:09:23Z","timestamp":1779800963000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.6c00150"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,5,8]]},"references-count":72,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2026,5,25]]}},"alternative-id":["10.1021\/acs.jcim.6c00150"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.6c00150","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,5,8]]}}}