{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,10]],"date-time":"2026-03-10T17:12:08Z","timestamp":1773162728876,"version":"3.50.1"},"reference-count":86,"publisher":"American Chemical Society (ACS)","issue":"5","funder":[{"DOI":"10.13039\/501100004587","name":"Instituto de Salud Carlos III","doi-asserted-by":"publisher","award":["PI13\/00280"],"award-info":[{"award-number":["PI13\/00280"]}],"id":[{"id":"10.13039\/501100004587","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004895","name":"European Social Fund","doi-asserted-by":"publisher","award":["IF\/00578\/2014"],"award-info":[{"award-number":["IF\/00578\/2014"]}],"id":[{"id":"10.13039\/501100004895","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["FCOMP-01-0124-FEDER-37285"],"award-info":[{"award-number":["FCOMP-01-0124-FEDER-37285"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["IF\/00578\/2014"],"award-info":[{"award-number":["IF\/00578\/2014"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["PEST-C\/EQB\/LA0006\/2013"],"award-info":[{"award-number":["PEST-C\/EQB\/LA0006\/2013"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100010801","name":"Xunta de Galicia","doi-asserted-by":"crossref","award":["R2014\/025"],"award-info":[{"award-number":["R2014\/025"]}],"id":[{"id":"10.13039\/501100010801","id-type":"DOI","asserted-by":"crossref"}]},{"name":"Quadro de Refer\u00eancia Estrat\u00e9gico Nacional","award":["IF\/00578\/2014"],"award-info":[{"award-number":["IF\/00578\/2014"]}]},{"DOI":"10.13039\/501100008530","name":"European Regional Development Fund","doi-asserted-by":"crossref","award":["FCOMP-01-0124-FEDER-37285"],"award-info":[{"award-number":["FCOMP-01-0124-FEDER-37285"]}],"id":[{"id":"10.13039\/501100008530","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100008530","name":"European Regional Development Fund","doi-asserted-by":"crossref","award":["PEST-C\/EQB\/LA0006\/2013"],"award-info":[{"award-number":["PEST-C\/EQB\/LA0006\/2013"]}],"id":[{"id":"10.13039\/501100008530","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100008530","name":"European Regional Development Fund","doi-asserted-by":"crossref","award":["PI13\/00280"],"award-info":[{"award-number":["PI13\/00280"]}],"id":[{"id":"10.13039\/501100008530","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2015,5,26]]},"DOI":"10.1021\/ci500760m","type":"journal-article","created":{"date-parts":[[2015,4,6]],"date-time":"2015-04-06T13:06:43Z","timestamp":1428325603000},"page":"1077-1086","source":"Crossref","is-referenced-by-count":46,"title":["Solvent Accessible Surface Area-Based Hot-Spot Detection Methods for Protein\u2013Protein and Protein\u2013Nucleic Acid Interfaces"],"prefix":"10.1021","volume":"55","author":[{"given":"Cristian R.","family":"Munteanu","sequence":"first","affiliation":[{"name":"Information\rand Communication Technologies Department, Computer Science Faculty, University of A Coruna, Campus de Elvi\u00f1a s\/n, 15071 A Coru\u00f1a, Spain"}]},{"given":"Ant\u00f3nio C.","family":"Pimenta","sequence":"additional","affiliation":[{"name":"REQUIMTE\/Departamento\rde Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias da Universidade do Porto, Rua do Campo Alegre s\/n, 4169-007 Porto, Portugal"}]},{"given":"Carlos","family":"Fernandez-Lozano","sequence":"additional","affiliation":[{"name":"Information\rand Communication Technologies Department, Computer Science Faculty, University of A Coruna, Campus de Elvi\u00f1a s\/n, 15071 A Coru\u00f1a, Spain"}]},{"given":"Andr\u00e9","family":"Melo","sequence":"additional","affiliation":[{"name":"REQUIMTE\/Departamento\rde Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias da Universidade do Porto, Rua do Campo Alegre s\/n, 4169-007 Porto, Portugal"}]},{"given":"Maria N. D. S.","family":"Cordeiro","sequence":"additional","affiliation":[{"name":"REQUIMTE\/Departamento\rde Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias da Universidade do Porto, Rua do Campo Alegre s\/n, 4169-007 Porto, Portugal"}]},{"given":"Irina S.","family":"Moreira","sequence":"additional","affiliation":[{"name":"REQUIMTE\/Departamento\rde Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias da Universidade do Porto, Rua do Campo Alegre s\/n, 4169-007 Porto, Portugal"},{"name":"CNC\u2014Center\rfor Neuroscience and Cell Biology, Universidade de Coimbra, Rua Larga,\rFMUC, Polo I, 1\u00b0andar, 3004-517 Coimbra, Portugal"}]}],"member":"316","published-online":{"date-parts":[[2015,4,17]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"30","DOI":"10.1002\/prot.340210105","volume":"21","author":"Janin J.","year":"1995","journal-title":"Proteins: Struct. Funct. Genet."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"13","DOI":"10.1073\/pnas.93.1.13","volume":"93","author":"Jones S.","year":"1996","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"1111","DOI":"10.1006\/jmbi.1998.1669","volume":"277","author":"Clackson T.","year":"1998","journal-title":"J. Mol. Biol."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"1279","DOI":"10.1126\/science.287.5456.1279","volume":"287","author":"DeLano W. L.","year":"2000","journal-title":"Science"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1006\/jmbi.1998.1843","volume":"280","author":"Bogan A. A.","year":"1998","journal-title":"J. Mol. Biol."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"479","DOI":"10.1002\/prot.24413","volume":"82","author":"Martins J. M.","year":"2013","journal-title":"Proteins"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"2671","DOI":"10.1002\/prot.23094","volume":"79","author":"Zhu X.","year":"2011","journal-title":"Proteins"},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"2541","DOI":"10.1021\/ci3003254","volume":"52","author":"Carl N.","year":"2012","journal-title":"J. Chem. Inf. Model."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1023\/A:1008763014207","volume":"18","author":"Massova I.","year":"2000","journal-title":"Perspect. Drug Disc. and Design"},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"W402","DOI":"10.1093\/nar\/gkq323","volume":"38","author":"Tuncbag N.","year":"2010","journal-title":"Nucleic Acids Res."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"644","DOI":"10.1002\/jcc.20566","volume":"28","author":"Moreira I. S.","year":"2007","journal-title":"J. Comput. Chem."},{"key":"ref12\/cit12","unstructured":"van Rossum, G.Python Tutorial. , Technical Report Cs-R9526;Centrum voor Wiskunde en Informatica (CWI),Amsterdam, 1995."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"Humphrey W.","year":"1996","journal-title":"J. Mol. Graphics"},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"10","DOI":"10.1145\/1656274.1656278","volume":"11","author":"Hall M.","year":"2009","journal-title":"SIGKDD Explor. Newsl."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"W265","DOI":"10.1093\/nar\/gkn346","volume":"36","author":"Darnell S. J.","year":"2008","journal-title":"Nucleic Acids Res."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"813","DOI":"10.1002\/prot.21474","volume":"68","author":"Darnell S. J.","year":"2007","journal-title":"Proteins: Struct., Funct. Bioinf."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"2671","DOI":"10.1002\/prot.23094","volume":"79","author":"Zhu X.","year":"2011","journal-title":"Proteins"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"539","DOI":"10.1038\/msb.2011.75","volume":"7","author":"Sievers F.","year":"2011","journal-title":"Mol. Syst. Biol."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"284","DOI":"10.1093\/bioinformatics\/17.3.284","volume":"17","author":"Thorn K. S.","year":"2001","journal-title":"Bioinformatics"},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"1453","DOI":"10.1093\/bioinformatics\/btg163","volume":"19","author":"Fischer T. B.","year":"2003","journal-title":"Bioinformatics"},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"2600","DOI":"10.1093\/bioinformatics\/bts489","volume":"28","author":"Moal I. H.","year":"2012","journal-title":"Bioinformatics"},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"D195","DOI":"10.1093\/nar\/gkj017","volume":"34","author":"Kumar M. D. S.","year":"2006","journal-title":"Nucleic Acids Res."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"D204","DOI":"10.1093\/nar\/gkj103","volume":"34","author":"Kumar M. D. S.","year":"2006","journal-title":"Nucleic Acids Res."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"1027","DOI":"10.1093\/bioinformatics\/17.11.1027","volume":"17","author":"Prabakaran P.","year":"2001","journal-title":"Bioinformatics"},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1002\/1097-0282(2002)61:2<121::AID-BIP10077>3.0.CO;2-1","volume":"61","author":"Sarai A.","year":"2001","journal-title":"Biopolymers"},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"319","DOI":"10.1111\/j.1432-1033.1977.tb11885.x","volume":"80","author":"Bernstein F. C.","year":"1977","journal-title":"Eur. J. Biochem."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"1442","DOI":"10.1016\/j.str.2007.09.010","volume":"15","author":"Eames M.","journal-title":"Structure"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"2387","DOI":"10.1093\/molbev\/msp146","volume":"26","author":"Franzosa E. A.","year":"2009","journal-title":"Mol. Biol. Evol."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"W529","DOI":"10.1093\/nar\/gkq399","volume":"38","author":"Ashkenazy H.","year":"2010","journal-title":"Nucleic Acids Res."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"379","DOI":"10.1016\/0022-2836(71)90324-X","volume":"55","author":"Lee B.","year":"1971","journal-title":"J. Mol. Biol."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"351","DOI":"10.1016\/0022-2836(73)90011-9","volume":"79","author":"Shrake A.","year":"1973","journal-title":"J. Mol. Biol."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"641","DOI":"10.1016\/0022-2836(87)90038-6","volume":"196","author":"Miller S.","year":"1987","journal-title":"J. Mol. Biol."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"834","DOI":"10.1038\/328834a0","volume":"328","author":"Miller S.","year":"1987","journal-title":"Nature"},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"e87830","DOI":"10.1371\/journal.pone.0087830","volume":"9","author":"Beck D.","year":"2014","journal-title":"PLoS One"},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"1063","DOI":"10.1039\/c3mb70489k","volume":"10","author":"Fernandez-Lozano C.","year":"2014","journal-title":"Mol. BioSyst."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"12","DOI":"10.1016\/j.jtbi.2014.01.033","volume":"349","author":"Fernandez-Lozano C.","year":"2014","journal-title":"J. Theor. Biol."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","unstructured":"Ugolotti, R.; Cagnoni, S.Differential Evolution Based Human Body Pose Estimation from Point Clouds.Proceedings of the 15th Annual Conference on Genetic and Evolutionary Computation;ACM:New York, 2013; pp1389\u20131396","DOI":"10.1145\/2463372.2463528"},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"2507","DOI":"10.1093\/bioinformatics\/btm344","volume":"23","author":"Saeys Y.","year":"2007","journal-title":"Bioinformatics"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"e13","DOI":"10.1093\/bioinformatics\/btl303","volume":"23","author":"Ofran Y.","year":"2007","journal-title":"Bioinformatics"},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"W526","DOI":"10.1093\/nar\/gkh468","volume":"32","author":"Kim D. E.","year":"2004","journal-title":"Nucleic Acids Res."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"2671","DOI":"10.1002\/prot.23094","volume":"79","author":"Zhu X.","year":"2011","journal-title":"Proteins: Struct., Funct. Bioinf."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"1513","DOI":"10.1093\/bioinformatics\/btp240","volume":"25","author":"Tuncbag N.","year":"2009","journal-title":"Bioinformatics"},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1006\/jmbi.1998.1843","volume":"280","author":"Bogan A.","year":"1998","journal-title":"J. Mol. Biol."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"14116","DOI":"10.1073\/pnas.202485799","volume":"99","author":"Kortemme T.","year":"2002","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"W402","DOI":"10.1093\/nar\/gkq323","volume":"38","author":"Tuncbag N.","year":"2010","journal-title":"Nucleic Acids Res."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"e119","DOI":"10.1371\/journal.pcbi.0030119","volume":"3","author":"Ofran Y.","year":"2007","journal-title":"PLoS Comput. Biol."},{"key":"ref47\/cit47","volume-title":"Adaptation in Natural and Artificial Systems: An Introductory Analysis with Applications to Biology, Control, and Artificial Intelligence","author":"Holland J. H.","year":"1975"},{"key":"ref48\/cit48","unstructured":"Wall, M.Galib: A C++ Library of Genetic Algorithm Components, Version 2.4; Mechanical Engineering Department, Massachusetts Institute of Technology, 1996"},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"205","DOI":"10.1162\/evco.1999.7.3.205","volume":"7","author":"Kalyanmoy D.","year":"1999","journal-title":"Evol. Comput."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1145\/1961189.1961199","volume":"2","author":"Chang C.-C.","year":"2011","journal-title":"ACM Trans. Intell. Syst. Technol."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"46","DOI":"10.4018\/jsir.2010100103","volume":"1","author":"Clerc M.","year":"2010","journal-title":"Int. J. Swarm Intell. Res. (IJSIR)"},{"key":"ref52\/cit52","doi-asserted-by":"crossref","unstructured":"Zambrano-Bigiarini, M.; Clerc, M.; Rojas, R.Standard Particle Swarm Optimisation 2011 at Cec-2013: A Baseline for Future Pso Improvements, 2013 IEEE Congress on Evolutionary Computation (CEC), June , 20\u201323 2013; 2013; pp2337\u20132344.","DOI":"10.1109\/CEC.2013.6557848"},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1023\/A:1010933404324","volume":"45","author":"Breiman L.","year":"2001","journal-title":"Mach. Learn."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"5922","DOI":"10.1093\/nar\/gkn573","volume":"36","author":"Ahmad S.","year":"2008","journal-title":"Nucleic Acids Res."},{"key":"ref55\/cit55","first-page":"2211","volume":"12","author":"G\u00f6nen M.","year":"2011","journal-title":"J. Mach. Learn. Res."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"838","DOI":"10.1093\/bioinformatics\/btt610","volume":"30","author":"Seoane J. A.","year":"2014","journal-title":"Bioinformatics"},{"key":"ref57\/cit57","first-page":"1","author":"Fernandez-Lozano C.","year":"2015","journal-title":"Soft Computing"},{"key":"ref58\/cit58","first-page":"321","volume":"16","author":"Chawla N. V.","year":"2002","journal-title":"J. Artif. Int. Res."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","unstructured":"Pearl, J.Probabilistic Reasoning in Intelligent Systems: Networks of Plausible Inference;Morgan Kaufmann Publishers Inc., 1988; p552.","DOI":"10.1016\/B978-0-08-051489-5.50008-4"},{"key":"ref60\/cit60","volume-title":"Graph Theory: An Algorithmic Approach (Computer Science and Applied Mathematics)","author":"Christofides N.","year":"1975"},{"key":"ref61\/cit61","unstructured":"Bouchkaert, R. R.Bayesian Network Classifiers in Weka, 2007."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"183","DOI":"10.1142\/S0218001405003983","volume":"19","author":"Zhang H.","year":"2005","journal-title":"Int. J. Pattern Recognit. Artif. Intell."},{"key":"ref63\/cit63","first-page":"385","volume":"69","author":"Hand D. J.","year":"2001","journal-title":"Int. Stat. Rev."},{"key":"ref64\/cit64","first-page":"273","author":"Cortes C.","year":"1995","journal-title":"Machine Learning"},{"key":"ref65\/cit65","doi-asserted-by":"crossref","unstructured":"Vapnik, V. N.The Nature of Statistical Learning Theory;Springer-Verlag:New York, 1995; p188.","DOI":"10.1007\/978-1-4757-2440-0"},{"key":"ref66\/cit66","volume-title":"Estimation of Dependences Based on Empirical Data","author":"Vapnik V. N.","year":"1979"},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1023\/A:1009715923555","volume":"2","author":"Burges C. J. C.","year":"1998","journal-title":"Data Mining Knowledge Disc."},{"key":"ref68\/cit68","doi-asserted-by":"crossref","DOI":"10.1017\/CBO9780511809682","volume-title":"Kernel Methods for Pattern Analysis","author":"Shawe-Taylor J.","year":"2004"},{"key":"ref69\/cit69","doi-asserted-by":"crossref","unstructured":"Cristianini, N.; Shawe-Taylor, J.An Introduction to Support Vector Machines: And Other Kernel-Based Learning Methods;Cambridge University Press, 2000; p189.","DOI":"10.1017\/CBO9780511801389"},{"key":"ref70\/cit70","unstructured":"Alpaydin, E.Introduction to Machine Learning;The MIT Press: 2010; p584."},{"key":"ref71\/cit71","first-page":"185","volume-title":"Advances in Kernel Methods","author":"Platt J. C.","year":"1999"},{"key":"ref72\/cit72","doi-asserted-by":"crossref","first-page":"743","DOI":"10.1093\/bioinformatics\/btp058","volume":"25","author":"Li J.","year":"2009","journal-title":"Bioinformatics"},{"key":"ref73\/cit73","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1016\/j.compbiolchem.2013.02.005","volume":"44","author":"Ramos R. M.","year":"2013","journal-title":"Comput. Biol. Chem."},{"key":"ref74\/cit74","doi-asserted-by":"crossref","first-page":"305","DOI":"10.1007\/1-4020-5372-X_6","volume-title":"Molecular Materials with Specific Interactions\u2014Modeling and Design","volume":"4","author":"Moreira I. S.","year":"2007"},{"key":"ref75\/cit75","doi-asserted-by":"crossref","first-page":"479","DOI":"10.1002\/prot.24413","volume":"82","author":"Martins J. M.","year":"2014","journal-title":"Proteins: Struct., Funct. Bioinf."},{"key":"ref76\/cit76","doi-asserted-by":"crossref","first-page":"186","DOI":"10.1080\/07391102.2012.758598","volume":"32","author":"Moreira I. S.","year":"2013","journal-title":"J. Biomol. Struct. Dyn."},{"key":"ref77\/cit77","doi-asserted-by":"crossref","first-page":"174","DOI":"10.1186\/1471-2105-11-174","volume":"11","author":"Xia J.","year":"2010","journal-title":"BMC Bioinformatics"},{"key":"ref78\/cit78","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1002\/jcc.1153","volume":"23","author":"Huo S.","year":"2002","journal-title":"J. Comput. Chem."},{"key":"ref79\/cit79","doi-asserted-by":"crossref","first-page":"889","DOI":"10.1021\/ar000033j","volume":"33","author":"Kollman P. A.","year":"2000","journal-title":"Acc. Chem. Res."},{"key":"ref80\/cit80","doi-asserted-by":"crossref","first-page":"8133","DOI":"10.1021\/ja990935j","volume":"121","author":"Massova I.","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"ref81\/cit81","doi-asserted-by":"crossref","first-page":"4243","DOI":"10.1021\/ct400387r","volume":"9","author":"Ramos R. M.","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"ref82\/cit82","doi-asserted-by":"crossref","first-page":"1311","DOI":"10.1021\/ct4000372","volume":"9","author":"Martins S. A.","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"ref83\/cit83","doi-asserted-by":"crossref","first-page":"404","DOI":"10.1016\/j.bbapap.2012.07.005","volume":"1834","author":"Moreira I. S.","year":"2013","journal-title":"Biochim. Biophys. Acta (BBA)\u2014Proteins Proteomics"},{"key":"ref84\/cit84","doi-asserted-by":"crossref","first-page":"644","DOI":"10.1002\/jcc.20566","volume":"28","author":"Moreira I. S.","year":"2007","journal-title":"J. Comput. Chem."},{"key":"ref85\/cit85","doi-asserted-by":"crossref","first-page":"99","DOI":"10.1007\/s00214-006-0151-z","volume":"117","author":"Moreira I.","year":"2007","journal-title":"Theor. Chem. Acc."},{"key":"ref86\/cit86","doi-asserted-by":"crossref","first-page":"418","DOI":"10.1002\/prot.21259","volume":"67","author":"Lafont V.","year":"2007","journal-title":"Proteins: Struct., Funct. Bioinf."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci500760m","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,15]],"date-time":"2023-04-15T23:50:13Z","timestamp":1681602613000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci500760m"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2015,4,17]]},"references-count":86,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2015,5,26]]}},"alternative-id":["10.1021\/ci500760m"],"URL":"https:\/\/doi.org\/10.1021\/ci500760m","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2015,4,17]]}}}