{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,9]],"date-time":"2026-05-09T03:53:46Z","timestamp":1778298826334,"version":"3.51.4"},"reference-count":69,"publisher":"American Chemical Society (ACS)","issue":"10","funder":[{"DOI":"10.13039\/501100002347","name":"Bundesministerium f?r Bildung und Forschung","doi-asserted-by":"publisher","award":["031A183B"],"award-info":[{"award-number":["031A183B"]}],"id":[{"id":"10.13039\/501100002347","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2017,10,23]]},"DOI":"10.1021\/acs.jcim.7b00391","type":"journal-article","created":{"date-parts":[[2017,10,5]],"date-time":"2017-10-05T12:50:02Z","timestamp":1507207802000},"page":"2437-2447","source":"Crossref","is-referenced-by-count":89,"title":["Estimating Electron Density Support for Individual Atoms and Molecular Fragments in X-ray Structures"],"prefix":"10.1021","volume":"57","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8519-5780","authenticated-orcid":true,"given":"Agnes","family":"Meyder","sequence":"first","affiliation":[{"name":"ZBH\u2212Center\rfor Bioinformatics, Universit\u00e4t Hamburg, Hamburg 20146, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7231-7996","authenticated-orcid":true,"given":"Eva","family":"Nittinger","sequence":"additional","affiliation":[{"name":"ZBH\u2212Center\rfor Bioinformatics, Universit\u00e4t Hamburg, Hamburg 20146, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gudrun","family":"Lange","sequence":"additional","affiliation":[{"name":"Bayer AG, Frankfurt 65929, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Robert","family":"Klein","sequence":"additional","affiliation":[{"name":"Bayer AG, Frankfurt 65929, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9553-6531","authenticated-orcid":true,"given":"Matthias","family":"Rarey","sequence":"additional","affiliation":[{"name":"ZBH\u2212Center\rfor Bioinformatics, Universit\u00e4t Hamburg, Hamburg 20146, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2017,10,5]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1111\/j.1742-4658.2007.06178.x"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200200539"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2011.08.006"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-015-9833-8"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444998012645"},{"key":"ref6\/cit6","volume-title":"Protein Crystallography","author":"Blundell T.","year":"1976"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444911050359"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444912001308"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1093\/protein\/gzu044"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1107\/S0108767396005697"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1107\/S0567739478001618"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1107\/S0567739471000986"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444910007493"},{"key":"ref14\/cit14","unstructured":"Molecular Operating Environment (MOE).http:\/\/www.chemcomp.com(January 14, 2016)."},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1038\/nprot.2008.91"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1107\/S0108767390010224"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444911035918"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/S0076-6879(97)77012-5"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/ci800084x"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/jm061277y"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2012.06.011"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/ci4000486"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/ci500080q"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.200600074"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/ci500662d"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkt1180"},{"key":"ref27\/cit27","unstructured":"Doublie, S., Ed.Methods in Molecular Biology;Humana Press:New Jersey, 2007; Vol.2, p288."},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1107\/S0567739477001211"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.00511-09"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/ci500130e"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1007\/s00775-005-0655-3"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.2210\/pdb2rfq\/pdb"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1038\/sj.emboj.7601500"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/jm200312v"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.03455-13"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/bi301188k"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2003.10.073"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/jm0209937"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/jm049323m"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.2001.4988"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1107\/S2052252516002487"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0082020"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201309267"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.5b00425"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms12777"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444913007798"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2007.04.026"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1016\/j.jsb.2009.09.012"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444995014983"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M406703200"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1126\/science.291.5501.134"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2004.10.004"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/bi0267994"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1093\/protein\/10.2.159"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/jm990192c"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1016\/S0969-2126(00)00077-0"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/bi00155a013"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/ci400025f"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/ci5001086"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.2210\/pdb2mcp\/pdb"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2003.12.031"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.2210\/pdb1of6\/pdb"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/jm049022c"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/bi0010625"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00613"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkx333"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1109\/MCSE.2007.53"},{"key":"ref68\/cit68","volume-title":"Mathematica","author":"Wolfram Research Inc.","year":"2012"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1016\/j.jsb.2011.09.006"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.7b00391","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,15]],"date-time":"2023-04-15T10:20:01Z","timestamp":1681554001000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.7b00391"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,10,5]]},"references-count":69,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2017,10,23]]}},"alternative-id":["10.1021\/acs.jcim.7b00391"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.7b00391","relation":{"has-review":[{"id-type":"doi","id":"10.3410\/f.731790930.793590695","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2017,10,5]]}}}