{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,6]],"date-time":"2026-03-06T00:41:46Z","timestamp":1772757706948,"version":"3.50.1"},"reference-count":41,"publisher":"American Chemical Society (ACS)","issue":"12","license":[{"start":{"date-parts":[[2022,6,14]],"date-time":"2022-06-14T00:00:00Z","timestamp":1655164800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,6,14]],"date-time":"2022-06-14T00:00:00Z","timestamp":1655164800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,6,14]],"date-time":"2022-06-14T00:00:00Z","timestamp":1655164800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100004325","name":"AstraZeneca","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100004325","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,6,27]]},"DOI":"10.1021\/acs.jcim.2c00193","type":"journal-article","created":{"date-parts":[[2022,6,14]],"date-time":"2022-06-14T13:26:29Z","timestamp":1655213189000},"page":"2999-3007","source":"Crossref","is-referenced-by-count":21,"title":["Virtual Screening Expands the Non-Natural Amino Acid Palette for Peptide Optimization"],"prefix":"10.1021","volume":"62","author":[{"given":"Kosala N.","family":"Amarasinghe","sequence":"first","affiliation":[{"name":"Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca, Gothenburg 431 50, Sweden"},{"name":"Department of Chemistry and Molecular Biology, University of Gothenburg, Gothenburg 405 30, Sweden"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8061-4242","authenticated-orcid":true,"given":"Leonardo","family":"De Maria","sequence":"additional","affiliation":[{"name":"Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca, Gothenburg 431 50, Sweden"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6470-984X","authenticated-orcid":true,"given":"Christian","family":"Tyrchan","sequence":"additional","affiliation":[{"name":"Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca, Gothenburg 431 50, Sweden"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5654-3109","authenticated-orcid":true,"given":"Leif A.","family":"Eriksson","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Molecular Biology, University of Gothenburg, Gothenburg 405 30, Sweden"}]},{"given":"Jens","family":"Sadowski","sequence":"additional","affiliation":[{"name":"Hit Discovery, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca, Gothenburg 431 50, Sweden"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1834-7358","authenticated-orcid":true,"given":"Du\u0161an","family":"Petrovi\u0107","sequence":"additional","affiliation":[{"name":"Hit Discovery, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca, Gothenburg 431 50, Sweden"}]}],"member":"316","published-online":{"date-parts":[[2022,6,14]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1111\/dme.14623"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201702493"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2014.10.003"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2021.02.019"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/s41573-020-00135-8"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1126\/scisignal.aaz0274"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2017.06.052"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/s41573-019-0053-0"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1080\/17460441.2021.1961740"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.7b00536"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b00318"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2018.01.012"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.1c00391"},{"key":"ref14\/cit14","unstructured":"eMolecules. https:\/\/www.emolecules.com\/ (accessed February 4, 2022)."},{"key":"ref15\/cit15","volume-title":"OEChem Toolkit 2020.2"},{"key":"ref16\/cit16","unstructured":"Cosgrove, D. taut_enum. https:\/\/github.com\/openeye-contrib\/tautenum."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","unstructured":"Kenny, P. W.; Sadowski, J. Structure Modification in Chemical Databases. In  Chemoinformatics in Drug Discovery; Oprea, T. I., Ed. 2005; 271\u2013258.","DOI":"10.1002\/3527603743.ch11"},{"key":"ref18\/cit18","volume-title":"OMEGA 4.1.0.0"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1038\/nrd4128"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref21\/cit21","unstructured":"RDKit:\nOpen-Source Cheminformatics. https:\/\/www.rdkit.org."},{"key":"ref22\/cit22","first-page":"2825","volume":"12","author":"Pedregosa F.","year":"2011","journal-title":"J. Mach. Learn. Res."},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1002\/qsar.200290002"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1038\/sj.emboj.7601243"},{"key":"ref25\/cit25","volume-title":"Schr\u00f6dinger Release 2021\u20132: Protein Preparation Wizard","year":"2021"},{"key":"ref26\/cit26","volume-title":"Schr\u00f6dinger Release 2021\u20132: Prime","year":"2021"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/ct100578z"},{"key":"ref28\/cit28","volume-title":"Schr\u00f6dinger Release 2021\u20132: BioLuminate","year":"2021"},{"key":"ref29\/cit29","volume-title":"Schr\u00f6dinger Release 2021\u20132: LigPrep","year":"2021"},{"key":"ref30\/cit30","volume-title":"Schr\u00f6dinger Release 2021\u20132: Glide","year":"2021"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/cr60121a004"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1039\/A908290E"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.15227\/orgsyn.009.0004"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.15227\/orgsyn.014.0058"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.15227\/orgsyn.021.0074"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1016\/j.freeradbiomed.2015.05.034"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1016\/j.molmed.2004.09.003"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1046\/j.1365-2443.2002.00561.x"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1111\/j.1747-0285.2011.01240.x"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1128\/MCB.26.8.2887-2900.2006"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.9b00943"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00193","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00193","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T07:15:27Z","timestamp":1682579727000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.2c00193"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,6,14]]},"references-count":41,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2022,6,27]]}},"alternative-id":["10.1021\/acs.jcim.2c00193"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.2c00193","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,6,14]]}}}