{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,23]],"date-time":"2025-10-23T16:50:27Z","timestamp":1761238227372,"version":"3.37.3"},"reference-count":44,"publisher":"American Chemical Society (ACS)","issue":"10","funder":[{"DOI":"10.13039\/501100002809","name":"Generalitat de Catalunya","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100002809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004837","name":"Ministerio de Ciencia e Innovacion","doi-asserted-by":"crossref","award":["BIO2011-26669","BIO2011-27450"],"award-info":[{"award-number":["BIO2011-26669","BIO2011-27450"]}],"id":[{"id":"10.13039\/501100004837","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2015,10,26]]},"DOI":"10.1021\/acs.jcim.5b00453","type":"journal-article","created":{"date-parts":[[2015,9,16]],"date-time":"2015-09-16T20:07:00Z","timestamp":1442434020000},"page":"2200-2205","source":"Crossref","is-referenced-by-count":25,"title":["Insights from Fragment Hit Binding Assays by Molecular Simulations"],"prefix":"10.1021","volume":"55","author":[{"given":"Noelia","family":"Ferruz","sequence":"first","affiliation":[{"name":"Computational\rBiophysics Laboratory (GRIB-IMIM), Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), Doctor Aiguader 88, 08003 Barcelona, Barcelona, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Matthew J.","family":"Harvey","sequence":"additional","affiliation":[{"name":"Acellera, Barcelona\rBiomedical Research Park (PRBB), Doctor\rAiguader 88, 08003, Barcelona, Barcelona, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jordi","family":"Mestres","sequence":"additional","affiliation":[{"name":"Systems\rPharmacology, Research Program on Biomedical Informatics (GRIB), IMIM Hospital del Mar Medical Research Institute and Universitat Pompeu Fabra, Doctor Aiguader 88, 08003 Barcelona, Barcelona, Catalonia, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gianni","family":"De Fabritiis","sequence":"additional","affiliation":[{"name":"Computational\rBiophysics Laboratory (GRIB-IMIM), Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), Doctor Aiguader 88, 08003 Barcelona, Barcelona, Spain"},{"name":"Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats, Passeig Lluis Companys 23, 08010 Barcelona, Barcelona, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2015,9,30]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1126\/science.274.5292.1531"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-009-9292-1"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1007\/128_2011_180"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.tips.2012.02.006"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2013.03.028"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1038\/nprot.2013.130"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1071\/CH13302"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.2174\/156802610790232251"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/jm200558u"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/jm060999m"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/ja202726y"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/ci4006063"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/ci500691p"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/jm100574m"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/jm5010418"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1210983109"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.ymeth.2009.04.013"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2008.01.008"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1103547108"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/ct400919u"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/ct900620b"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1038\/srep07918"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1002002"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/jm100146h"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/0014-5793(95)00811-M"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.271.47.29988"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1039\/b310265c"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/jm000940u"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/jm701217r"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/ct9000685"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/ci900455r"},{"key":"ref32\/cit32","unstructured":"www.htmd.orgwww.htmd.org(accessed Sept 1, 2015)."},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejcb.2011.08.004"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/ja9090353"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms6272"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201107091"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21836"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1107\/S0021889811017717"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/ja00721a051"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/S1074-5521(00)00104-6"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/jm020578e"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/bi200878c"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M109.069500"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/jp105502c"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5b00453","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,25]],"date-time":"2023-04-25T09:49:53Z","timestamp":1682416193000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5b00453"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2015,9,30]]},"references-count":44,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2015,10,26]]}},"alternative-id":["10.1021\/acs.jcim.5b00453"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5b00453","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2015,9,30]]}}}