{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,24]],"date-time":"2026-02-24T03:58:37Z","timestamp":1771905517244,"version":"3.50.1"},"reference-count":105,"publisher":"American Chemical Society (ACS)","issue":"20","license":[{"start":{"date-parts":[[2023,10,3]],"date-time":"2023-10-03T00:00:00Z","timestamp":1696291200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100000780","name":"European Commission","doi-asserted-by":"publisher","award":["B61G18000470007"],"award-info":[{"award-number":["B61G18000470007"]}],"id":[{"id":"10.13039\/501100000780","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003852","name":"Regione Campania","doi-asserted-by":"publisher","award":["B61G18000470007"],"award-info":[{"award-number":["B61G18000470007"]}],"id":[{"id":"10.13039\/501100003852","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2023,10,23]]},"DOI":"10.1021\/acs.jcim.3c01071","type":"journal-article","created":{"date-parts":[[2023,10,3]],"date-time":"2023-10-03T18:21:26Z","timestamp":1696357286000},"page":"6302-6315","source":"Crossref","is-referenced-by-count":19,"title":["Molecular View on the <i>i<\/i>RGD Peptide Binding Mechanism: Implications for Integrin Activity and Selectivity Profiles"],"prefix":"10.1021","volume":"63","author":[{"given":"Vincenzo Maria","family":"D\u2019Amore","sequence":"first","affiliation":[{"name":"Department of Pharmacy, Universit\u00e0 degli Studi di Napoli \u201cFederico II\u201d, Via D. Montesano 49, 80131 Naples, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Greta","family":"Donati","sequence":"additional","affiliation":[{"name":"Department of Pharmacy, Universit\u00e0 degli Studi di Napoli \u201cFederico II\u201d, Via D. Montesano 49, 80131 Naples, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7408-2828","authenticated-orcid":true,"given":"Elena","family":"Lenci","sequence":"additional","affiliation":[{"name":"Department of Chemistry \u201cUgo Schiff\u2033, University of Florence, Via della Lastruccia 13, I-50019 Sesto Fiorentino, Florence, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Beatrice Stefanie","family":"Ludwig","sequence":"additional","affiliation":[{"name":"Department of Nuclear Medicine, University Hospital Klinikum Rechts der Isar and Central Institute for Translational Cancer Research (TranslaTUM), Technical University Munich, Munich 81675, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Susanne","family":"Kossatz","sequence":"additional","affiliation":[{"name":"Department of Nuclear Medicine, University Hospital Klinikum Rechts der Isar and Central Institute for Translational Cancer Research (TranslaTUM), Technical University Munich, Munich 81675, Germany"},{"name":"Department of Chemistry, Institute for Advanced Study, Technical University Munich, Garching 85748, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0363-0633","authenticated-orcid":true,"given":"Monica","family":"Baiula","sequence":"additional","affiliation":[{"name":"Department of Pharmacy and Biotechnology, University of Bologna, Via Irnerio 48, 40126 Bologna, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1774-9301","authenticated-orcid":true,"given":"Andrea","family":"Trabocchi","sequence":"additional","affiliation":[{"name":"Department of Chemistry \u201cUgo Schiff\u2033, University of Florence, Via della Lastruccia 13, I-50019 Sesto Fiorentino, Florence, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7292-9789","authenticated-orcid":true,"given":"Horst","family":"Kessler","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Institute for Advanced Study, Technical University Munich, Garching 85748, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2294-0656","authenticated-orcid":true,"given":"Francesco Saverio","family":"Di Leva","sequence":"additional","affiliation":[{"name":"Department of Pharmacy, Universit\u00e0 degli Studi di Napoli \u201cFederico II\u201d, Via D. Montesano 49, 80131 Naples, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4084-8044","authenticated-orcid":true,"given":"Luciana","family":"Marinelli","sequence":"additional","affiliation":[{"name":"Department of Pharmacy, Universit\u00e0 degli Studi di Napoli \u201cFederico II\u201d, Via D. Montesano 49, 80131 Naples, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2023,10,3]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.3390\/polym12091906"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/jcph.983"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1158\/0008-5472.CAN-08-3786"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1002\/cpt.1211"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1039\/C4NR04853A"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201605563"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acsnano.6b05070"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/acsami.6b10146"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.3390\/pharmaceutics12111054"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.jconrel.2017.03.037"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2020.00571"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.biomaterials.2021.120754"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.bioconjchem.8b00682"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1039\/c2nr30571b"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3765(20010302)7:5<1095::AID-CHEM1095>3.0.CO;2-B"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2009.10.013"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1126\/science.1183057"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.3892\/mmr.2017.6419"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1080\/1061186X.2016.1238091"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1016\/j.biomaterials.2019.119666"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2020.04.064"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijbiomac.2022.09.171"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.msec.2022.112714"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acsnano.1c07492"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acsnano.1c08664"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acsnano.2c00969"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acsnano.2c01014"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.1c07471"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-021-21858-1"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1186\/s12951-022-01304-0"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1007\/s13346-022-01116-7"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-19225-7"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1002\/mabi.201200145"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/j.annonc.2020.08.2011"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1002\/ddr.22056"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1016\/S2468-1253(22)00197-2"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1016\/S2468-1253(22)00167-4"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.2174\/1566524015666150921105339"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1038\/nrc2353"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1038\/s41568-018-0038-z"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1136\/jitc-2020-000967"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0908201106"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1158\/1535-7163.MCT-14-0366"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.2174\/138945009788680374"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1016\/j.canlet.2017.06.012"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1016\/j.ceb.2004.06.017"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1038\/nm.3282"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1002\/path.5320"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/jm970832g"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.2174\/187152010794728639"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201803250"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.104.190601"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.202427399"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.100.020603"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/ct200208h"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1063\/1.2408420"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/jp504920s"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1016\/0010-4655(95)00042-E"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2013.09.018"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-019-0506-8"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00255"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1126\/science.1069040"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1038\/nsmb.2797"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1038\/nsmb.2905"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1038\/nature21035"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-019-13248-5"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1038\/msb.2011.75"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkq313"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1002\/prot.10613"},{"key":"ref72\/cit72","unstructured":"Maestro, N. Schr\u00f6dinger Release 2020\u20134; Schr\u00f6dinger,\nLLC: New York, 2020."},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-013-9644-8"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-007-9133-z"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-010-9349-1"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1021\/jm0306430"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1021\/jm030644s"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00864"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23881"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20290"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1002\/1096-987X(20010415)22:5<501::AID-JCC1021>3.0.CO;2-V"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1063\/1.470648"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1063\/1.448118"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1313548110"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b08925"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.3389\/fmolb.2020.00066"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biomac.9b01191"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1021\/ct400529k"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0086981"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1021\/ct300297t"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.5b04213"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2010.01.033"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1021\/jp067873l"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201403839"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c00533"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.8b01588"},{"key":"ref98\/cit98","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201508709"},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b01752"},{"key":"ref100\/cit100","doi-asserted-by":"publisher","DOI":"10.3390\/cancers9090116"},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.3390\/cancers13071711"},{"key":"ref102\/cit102","doi-asserted-by":"publisher","DOI":"10.1021\/jm030635j"},{"key":"ref103\/cit103","doi-asserted-by":"publisher","DOI":"10.1038\/srep39805"},{"key":"ref104\/cit104","unstructured":"Ruoslahti, E.; Jarvelainen, H. Methods for Treating Pancreatic Cancer and Other Solid Tumors. WO Patent WO2021226148A1, 2021."},{"key":"ref105\/cit105","doi-asserted-by":"publisher","DOI":"10.1002\/cbic.202000200"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c01071","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c01071","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,23]],"date-time":"2023-10-23T08:23:59Z","timestamp":1698049439000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.3c01071"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,10,3]]},"references-count":105,"journal-issue":{"issue":"20","published-print":{"date-parts":[[2023,10,23]]}},"alternative-id":["10.1021\/acs.jcim.3c01071"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.3c01071","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,10,3]]}}}