{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,8,27]],"date-time":"2025-08-27T15:59:24Z","timestamp":1756310364303,"version":"3.40.5"},"reference-count":70,"publisher":"American Chemical Society (ACS)","issue":"24","license":[{"start":{"date-parts":[[2022,11,2]],"date-time":"2022-11-02T00:00:00Z","timestamp":1667347200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,11,2]],"date-time":"2022-11-02T00:00:00Z","timestamp":1667347200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,11,2]],"date-time":"2022-11-02T00:00:00Z","timestamp":1667347200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"name":"Molecular Discovery ltd"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,12,26]]},"DOI":"10.1021\/acs.jcim.2c00583","type":"journal-article","created":{"date-parts":[[2022,11,2]],"date-time":"2022-11-02T04:36:26Z","timestamp":1667363786000},"page":"6812-6824","source":"Crossref","is-referenced-by-count":23,"title":["An Integrated Machine Learning Model To Spot Peptide Binding Pockets in 3D Protein Screening"],"prefix":"10.1021","volume":"62","author":[{"given":"Daniela","family":"Trisciuzzi","sequence":"first","affiliation":[{"name":"Department of Pharmacy\u2212Pharmaceutical Sciences, Universit\u00e0 degli Studi di Bari \u201cAldo Moro\u201d, 70125Bari, Italy"},{"name":"Molecular Discovery Ltd., Kinetic Business Centre, Theobald Street, Elstree, Borehamwood, HertfordshireWD6 4PJ, United Kingdom"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4596-7242","authenticated-orcid":true,"given":"Lydia","family":"Siragusa","sequence":"additional","affiliation":[{"name":"Molecular Horizon s.r.l., Via Montelino, 30, 06084Bettona (PG), Italy"},{"name":"Molecular Discovery Ltd., Kinetic Business Centre, Theobald Street, Elstree, Borehamwood, HertfordshireWD6 4PJ, United Kingdom"}]},{"given":"Massimo","family":"Baroni","sequence":"additional","affiliation":[{"name":"Molecular Discovery Ltd., Kinetic Business Centre, Theobald Street, Elstree, Borehamwood, HertfordshireWD6 4PJ, United Kingdom"}]},{"given":"Gabriele","family":"Cruciani","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Biology and Biotechnology, Universit\u00e0 degli Studi di Perugia, via Elce di Sotto, 8, 06123Perugia (PG), Italy"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6533-5539","authenticated-orcid":true,"given":"Orazio","family":"Nicolotti","sequence":"additional","affiliation":[{"name":"Department of Pharmacy\u2212Pharmaceutical Sciences, Universit\u00e0 degli Studi di Bari \u201cAldo Moro\u201d, 70125Bari, Italy"}]}],"member":"316","published-online":{"date-parts":[[2022,11,2]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.2174\/09298673113209990001"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.4018\/IJQSPR.2018010108"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/nature03197"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2007.08.033"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00498"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00698"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.3390\/molecules24122233"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/jm301916b"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2006.05.012"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.2174\/1386207043328706"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.3390\/ijms23095245"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.3390\/ijms20061375"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00517"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2000585117"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2006.06.022"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2014.10.012"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.2174\/138620709788167980"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acsmedchemlett.8b00523"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.2174\/1381612824666180607124038"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2006.04.002"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2004.06.008"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2007.12.002"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2004.01.003"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.2741\/3175"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1000335"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/j.copbio.2008.06.004"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.biopha.2018.04.025"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1007\/112_2007_0701"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2009.11.012"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0002524"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1017\/S0033583508004708"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/j.pbiomolbio.2015.02.006"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-021-25772-4"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2018.05.006"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1186\/s12859-017-1913-4"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1111\/j.1747-0285.2007.00483.x"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky380"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c01343"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-019-38498-7"},{"volume-title":"Crystallography Made Crystal Clear: A Guide for Users of Macromolecular Models","year":"2010","author":"Rhodes G.","key":"ref40\/cit40"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gks398"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btaa005"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv495"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1005905"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/jm00145a002"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00169"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/jm1011963"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1002\/prot.24753"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1005522"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201600121"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/ci9003317"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1016\/S0928-0987(00)00162-7"},{"key":"ref53\/cit53","unstructured":"Finding Groups\nin Data: An Introduction to Cluster Analysis. Wiley. Available via the Internet\nat: https:\/\/www.wiley.com\/en-us\/Finding+Groups+in+Data%3A+An+Introduction+to+Cluster+Analysis-p-9780471735786 (accessed April 24, 2022)."},{"key":"ref54\/cit54","unstructured":"RStudio Team.  RStudio: Integrated Development for\nR. RStudio, PBC, Boston, MA, 2020. Available\nvia the Internet at: http:\/\/www.Rstudio.com\/."},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-008-9196-5"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1002\/pro.3320"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1101\/gad.246561.114"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00673"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0195478"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201400028"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0124600"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1016\/S0896-6273(04)00250-8"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2015.06.018"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M114.627059"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1038\/79728"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1038\/nature17188"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0801567105"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1038\/378584a0"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/cb400903u"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2018.11.013"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00583","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00583","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T02:19:47Z","timestamp":1682475587000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.2c00583"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,11,2]]},"references-count":70,"journal-issue":{"issue":"24","published-print":{"date-parts":[[2022,12,26]]}},"alternative-id":["10.1021\/acs.jcim.2c00583"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.2c00583","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2022,11,2]]}}}