{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,7]],"date-time":"2026-04-07T21:23:56Z","timestamp":1775597036444,"version":"3.50.1"},"reference-count":41,"publisher":"American Chemical Society (ACS)","issue":"23","license":[{"start":{"date-parts":[[2024,11,19]],"date-time":"2024-11-19T00:00:00Z","timestamp":1731974400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100004326","name":"Bayer","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100004326","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100007052","name":"Memorial Sloan-Kettering Cancer Center","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100007052","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100017268","name":"Berlin Institute of Health","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100017268","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["CA008748"],"award-info":[{"award-number":["CA008748"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["GM121505"],"award-info":[{"award-number":["GM121505"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2024,12,9]]},"DOI":"10.1021\/acs.jcim.4c00905","type":"journal-article","created":{"date-parts":[[2024,11,19]],"date-time":"2024-11-19T07:07:18Z","timestamp":1732000038000},"page":"8848-8858","source":"Crossref","is-referenced-by-count":4,"title":["Benchmarking Cross-Docking Strategies in Kinase Drug Discovery"],"prefix":"10.1021","volume":"64","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1881-4518","authenticated-orcid":true,"given":"David A.","family":"Schaller","sequence":"first","affiliation":[{"name":"In Silico Toxicology and Structural Bioinformatics, Institute of Physiology, Charit\u00e9 \u2212 Universit\u00e4tsmedizin Berlin, corporate member of Freie Universit\u00e4t Berlin and Humboldt-Universit\u00e4t zu Berlin, Augustenburger Platz 1, 13353 Berlin, Germany"},{"name":"Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5424-9819","authenticated-orcid":true,"given":"Clara D.","family":"Christ","sequence":"additional","affiliation":[{"name":"Structural Biology & Computational Design, Drug Discovery Sciences, Pharmaceuticals, Bayer AG, 13342 Berlin, Germany"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0542-119X","authenticated-orcid":true,"given":"John D.","family":"Chodera","sequence":"additional","affiliation":[{"name":"Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3760-580X","authenticated-orcid":true,"given":"Andrea","family":"Volkamer","sequence":"additional","affiliation":[{"name":"In Silico Toxicology and Structural Bioinformatics, Institute of Physiology, Charit\u00e9 \u2212 Universit\u00e4tsmedizin Berlin, corporate member of Freie Universit\u00e4t Berlin and Humboldt-Universit\u00e4t zu Berlin, Augustenburger Platz 1, 13353 Berlin, Germany"},{"name":"Data Driven Drug Design, Faculty of Mathematics and Computer Sciences, Saarland University, 66123 Saarbr\u00fccken, Germany"}]}],"member":"316","published-online":{"date-parts":[[2024,11,19]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/s41573-019-0024-5"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2020.12.009"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.3389\/fenvs.2015.00080"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00087"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00653"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.8b00507"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.2c00487"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0220113"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00411"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.3390\/ijms22094435"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbab476"},{"key":"ref12\/cit12","unstructured":"St\u00e4rk, H.; Ganea, O.E.; Pattanaik, L.; Barzilay, R.; Jaakkola, T. EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction. In International Conference on Machine Learning; PMLR, 2022."},{"key":"ref13\/cit13","doi-asserted-by":"publisher","unstructured":"Corso, G.; St\u00e4rk, H.; Jing, B.; Barzilay, R.; Jaakkola, T. DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking. 2022. 10.48550\/ARXIV.2210.01776.","DOI":"10.48550\/ARXIV.2210.01776"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","unstructured":"Lu, W.; Wu, Q.; Zhang, J.; Rao, J.; Li, C.; Zheng, S. TANKBind: Trigonometry-Aware Neural NetworKs for Drug-Protein Binding Structure Prediction Adv. Neural Inf. Process. Syst. 2022; Vol. 35, pp 7236\u20137249 10.1101\/2022.06.06.495043.","DOI":"10.1101\/2022.06.06.495043"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1039\/D3SC04185A"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-024-07487-w"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1007\/s12551-016-0247-1"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/jm050362n"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP01555G"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/ci100161z"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00142"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1002\/pro.3784"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1038\/s41573-021-00195-4"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0181585"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkw1074"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/28.1.235"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkaa895"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/jm400378w"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.21105\/joss.03951"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv1082"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1814279116"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0044828"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1042\/BCJ20200128"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1811158115"},{"key":"ref35\/cit35","unstructured":"OpenEye\nToolkits 2021.1.1, OpenEye Scientific Software, Santa Fe, NM. http:\/\/www.eyesopen.com."},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/jm0499054"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/ci600471m"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1038\/nmeth.1255"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-021-00560-w"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00055"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-020-00455-2"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c00905","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c00905","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,12,9]],"date-time":"2024-12-09T09:10:29Z","timestamp":1733735429000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.4c00905"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,11,19]]},"references-count":41,"journal-issue":{"issue":"23","published-print":{"date-parts":[[2024,12,9]]}},"alternative-id":["10.1021\/acs.jcim.4c00905"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.4c00905","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,11,19]]}}}