{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,9]],"date-time":"2025-11-09T07:44:05Z","timestamp":1762674245452,"version":"3.37.3"},"reference-count":55,"publisher":"American Chemical Society (ACS)","issue":"8","funder":[{"DOI":"10.13039\/501100004837","name":"Ministerio de Ciencia e Innovaci?n","doi-asserted-by":"publisher","award":["CTQ2016-79138-R"],"award-info":[{"award-number":["CTQ2016-79138-R"]}],"id":[{"id":"10.13039\/501100004837","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006373","name":"Fundaci?n Bot?n","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100006373","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001872","name":"Centre for Industrial Technological Development","doi-asserted-by":"publisher","award":["EXP 00094141 \/ SNEO-20161127"],"award-info":[{"award-number":["EXP 00094141 \/ SNEO-20161127"]}],"id":[{"id":"10.13039\/501100001872","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2018,8,27]]},"DOI":"10.1021\/acs.jcim.8b00347","type":"journal-article","created":{"date-parts":[[2018,7,27]],"date-time":"2018-07-27T21:29:40Z","timestamp":1532726980000},"page":"1707-1715","source":"Crossref","is-referenced-by-count":19,"title":["Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca<sup>2+<\/sup> Channel \u03b12\u03b4-1 Subunit as a Test Case"],"prefix":"10.1021","volume":"58","author":[{"given":"Martin","family":"Kotev","sequence":"first","affiliation":[{"name":"Nostrum Biodiscovery, Jordi Girona 29, Nexus II D128, 08034 Barcelona, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rosalia","family":"Pascual","sequence":"additional","affiliation":[{"name":"Esteve Pharmaceuticals S.A., Drug Discovery and Preclinical Development, Carrer Baldiri Reixac, 4-8. Parc Cient\u00edfic de Barcelona, 08028 Barcelona, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5665-4685","authenticated-orcid":true,"given":"Carmen","family":"Almansa","sequence":"additional","affiliation":[{"name":"Esteve Pharmaceuticals S.A., Drug Discovery and Preclinical Development, Carrer Baldiri Reixac, 4-8. Parc Cient\u00edfic de Barcelona, 08028 Barcelona, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4580-1114","authenticated-orcid":true,"given":"Victor","family":"Guallar","sequence":"additional","affiliation":[{"name":"Barcelona Supercomputing Center (BSC), Jordi Girona 29, E-08034 Barcelona, Spain"},{"name":"ICREA, Passeig Llu\u00eds Companys 23, E-08010 Barcelona, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0628-4342","authenticated-orcid":true,"given":"Robert","family":"Soliva","sequence":"additional","affiliation":[{"name":"Nostrum Biodiscovery, Jordi Girona 29, Nexus II D128, 08034 Barcelona, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2018,7,27]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2017.11.016"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/nature06893"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/nature01224"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2018.04.004"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms16099"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-018-0062-x"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1126\/science.aad7974"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.7554\/eLife.11182"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1038\/nature17964"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2016.05.040"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1038\/nature16936"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1708839115"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1042\/EBC20170032"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201608432"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2016.07.009"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1038\/nature19321"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejphar.2011.05.054"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.eplepsyres.2006.09.008"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.3109\/10409238.2016.1173010"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1042\/0264-6021:3420313"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0409066103"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1124\/jpet.111.180976"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP01555G"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/ci900056c"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2008.11.010"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/ci300478y"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1145\/1364782.1364802"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ja202726y"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/ct0501811"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2017.02.004"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00667"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2016.08.010"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00523"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00744"},{"key":"ref35\/cit35","unstructured":"Rawson, D. J.; Stuart, P. G. Proline Derivatives Having Affinity for the Calcium Channel Alpha2-Delta Subunit. PCT Patent WO2004039367, May 13, 2004."},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2005.11.108"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1621152114"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gku340"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkm216"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1002\/prot.10613"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-013-9644-8"},{"volume-title":"Small-Molecule Drug Discovery Suite 2017-1","year":"2017","key":"ref42\/cit42"},{"volume-title":"Schr\u00f6dinger Release 2018-2: LigPrep","year":"2018","key":"ref43\/cit43"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20292"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(01)76033-X"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1016\/S1359-0278(97)00024-2"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/ja9621760"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1002\/prot.20033"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20289"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21123"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90098-5"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/ct400341p"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/jm051256o"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.8b00347","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,22]],"date-time":"2023-04-22T16:12:50Z","timestamp":1682179970000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.8b00347"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,7,27]]},"references-count":55,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2018,8,27]]}},"alternative-id":["10.1021\/acs.jcim.8b00347"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.8b00347","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2018,7,27]]}}}