{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,10]],"date-time":"2026-02-10T07:04:25Z","timestamp":1770707065420,"version":"3.49.0"},"reference-count":53,"publisher":"American Chemical Society (ACS)","issue":"12","license":[{"start":{"date-parts":[[2020,12,2]],"date-time":"2020-12-02T00:00:00Z","timestamp":1606867200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2020,12,2]],"date-time":"2020-12-02T00:00:00Z","timestamp":1606867200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2020,12,2]],"date-time":"2020-12-02T00:00:00Z","timestamp":1606867200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2020,12,28]]},"DOI":"10.1021\/acs.jcim.0c01133","type":"journal-article","created":{"date-parts":[[2020,12,2]],"date-time":"2020-12-02T18:58:12Z","timestamp":1606935492000},"page":"6654-6665","source":"Crossref","is-referenced-by-count":7,"title":["Advancing GIST-Based Solvent Functionals through Multiobjective Optimization of Solvent Enthalpy and Entropy Scoring Terms"],"prefix":"10.1021","volume":"60","author":[{"given":"Tobias","family":"H\u00fcfner-Wulsdorf","sequence":"first","affiliation":[{"name":"Institut f\u00fcr Pharmazeutische Chemie, Philipps Universit\u00e4t Marburg, Marbacher Weg 6, 35037 Marburg, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4913-390X","authenticated-orcid":true,"given":"Gerhard","family":"Klebe","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Pharmazeutische Chemie, Philipps Universit\u00e4t Marburg, Marbacher Weg 6, 35037 Marburg, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2020,12,2]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/nrd4486"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2019.01.014"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/jm501511f"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1213180109"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200600844"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201208561"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2014.12.035"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/ja4075776"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biophys-070816-033743"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1006\/abbi.2001.2333"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.6b00998"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1002\/prot.24276"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.8b00105"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201800438"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b11099"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00826"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201800093"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00483"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201000533"},{"key":"ref20\/cit20","volume-title":"SZMAP1.0.0","year":"2011"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.1032"},{"key":"ref22\/cit22","volume-title":"Methods in Molecular Biology","volume":"819","author":"Li Z.","year":"2012"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/ct400783h"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/28\/34\/344007"},{"key":"ref25\/cit25","unstructured":"Nguyen, C.; Gilson, M. K.; Young, T. Structure and Thermodynamics of Molecular Hydration via Grid Inhomogeneous Solvation Theory, arXiv:1108.4876. arXiv.org e-Print archive. https:\/\/arxiv.org\/abs\/1108.4876 (submitted Aug 24, 2011)."},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1063\/1.4733951"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1703287114"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/jp9047456"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/ci400674k"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/ct400711g"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1038\/s42004-020-0261-x"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b01109"},{"key":"ref33\/cit33","volume-title":"AMBER 2017","author":"Case D. A.","year":"2017"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24417"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/ct400341p"},{"key":"ref36\/cit36","volume-title":"Molecular Operating Environment (MOE), Version2015.10","year":"2016"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/j100142a004"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540161106"},{"key":"ref39\/cit39","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Keith, T.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, revision C.01; Gaussian, Inc.: Wallingford, CT, 2010."},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1063\/1.2085031"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00255"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90098-5"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2012.09.022"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/ct200909j"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/ct400314y"},{"key":"ref46\/cit46","unstructured":"Aldeghi, M. SplitVolume.Py, https:\/\/github.com\/gosldorf\/BiggerGist (accessed Jan 31, 2019)."},{"key":"ref47\/cit47","unstructured":"Ramsey, S. Gistpp, github.com\/gosldorf\/gist-post-processing (accessed Jan 31, 2019)."},{"key":"ref48\/cit48","volume-title":"MOL Molecular Graphics System, Version 1.8","year":"2016"},{"key":"ref49\/cit49","volume-title":"The PyMOL Molecular Graphics System","author":"DeLano W. L.","year":"2002"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(97)78756-3"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/ct401110x"},{"key":"ref52\/cit52","doi-asserted-by":"crossref","unstructured":"Deb, K.; Pratap, A.; Agarwal, S.; Meyarivan, T. A Fast and Elitist Multi-Objective Genetic Algorithm: NSGAII; IEEE, 2002; Vol. 6, pp 182\u2013197.","DOI":"10.1109\/4235.996017"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/ja0771033"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c01133","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T03:43:12Z","timestamp":1682480592000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c01133"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,12,2]]},"references-count":53,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2020,12,28]]}},"alternative-id":["10.1021\/acs.jcim.0c01133"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c01133","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,12,2]]}}}