{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,7]],"date-time":"2025-10-07T12:08:26Z","timestamp":1759838906097,"version":"3.37.3"},"reference-count":67,"publisher":"Springer Science and Business Media LLC","issue":"9","license":[{"start":{"date-parts":[[2018,9,1]],"date-time":"2018-09-01T00:00:00Z","timestamp":1535760000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2018,9]]},"DOI":"10.1007\/s10822-018-0155-5","type":"journal-article","created":{"date-parts":[[2018,9,1]],"date-time":"2018-09-01T04:52:50Z","timestamp":1535777570000},"page":"877-888","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":14,"title":["Rescoring of docking poses under Occam\u2019s Razor: are there simpler solutions?"],"prefix":"10.1007","volume":"32","author":[{"given":"Michael","family":"Zhenin","sequence":"first","affiliation":[]},{"given":"Malkeet Singh","family":"Bahia","sequence":"additional","affiliation":[]},{"given":"Gilles","family":"Marcou","sequence":"additional","affiliation":[]},{"given":"Alexandre","family":"Varnek","sequence":"additional","affiliation":[]},{"given":"Hanoch","family":"Senderowitz","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0173-5714","authenticated-orcid":false,"given":"Dragos","family":"Horvath","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2018,9,1]]},"reference":[{"issue":"11\u201312","key":"155_CR1","doi-asserted-by":"publisher","first-page":"541","DOI":"10.1002\/minf.201600048","volume":"35","author":"LP Pason","year":"2016","unstructured":"Pason LP, Sotriffer CA (2016) Mol Inform 35(11\u201312):541","journal-title":"Mol Inform"},{"issue":"6","key":"155_CR2","doi-asserted-by":"publisher","first-page":"405","DOI":"10.1002\/wcms.1225","volume":"5","author":"QU Ain","year":"2015","unstructured":"Ain QU, Aleksandrova A, Roessler FD, Ballester PJ (2015) Wiley Interdiscip Rev Comput Mol Sci 5(6):405","journal-title":"Wiley Interdiscip Rev Comput Mol Sci"},{"issue":"6","key":"155_CR3","doi-asserted-by":"publisher","first-page":"485","DOI":"10.1007\/s10822-015-9846-3","volume":"29","author":"AE Cleves","year":"2015","unstructured":"Cleves AE, Jain AN (2015) J Comput Aided Mol Design 29(6):485","journal-title":"J Comput Aided Mol Design"},{"issue":"2","key":"155_CR4","doi-asserted-by":"publisher","first-page":"343","DOI":"10.1021\/ci5005465","volume":"55","author":"M Lindh","year":"2015","unstructured":"Lindh M, Svensson F, Schaal W, Zhang J, Skold C, Brandt P, Karlen A (2015) J Chem Inform Model 55(2):343","journal-title":"J Chem Inform Model"},{"key":"155_CR5","doi-asserted-by":"publisher","first-page":"76","DOI":"10.1016\/j.jmgm.2015.01.009","volume":"57","author":"WJ Xu","year":"2015","unstructured":"Xu WJ, Lucke AJ, Fairlie DP (2015) J Mol Graph Model 57:76","journal-title":"J Mol Graph Model"},{"issue":"1","key":"155_CR6","doi-asserted-by":"publisher","first-page":"244","DOI":"10.1016\/j.biotechadv.2011.08.003","volume":"30","author":"MD Parenti","year":"2012","unstructured":"Parenti MD, Rastelli G (2012) Biotechnol Adv 30(1):244","journal-title":"Biotechnol Adv"},{"issue":"10","key":"155_CR7","doi-asserted-by":"publisher","first-page":"2731","DOI":"10.1021\/ci200274q","volume":"51","author":"G Neudert","year":"2011","unstructured":"Neudert G, Klebe G (2011) J Chem Inform Model 51(10):2731","journal-title":"J Chem Inform Model"},{"issue":"2","key":"155_CR8","doi-asserted-by":"publisher","first-page":"386","DOI":"10.1021\/ci100343j","volume":"51","author":"QC Shen","year":"2011","unstructured":"Shen QC, Xiong B, Zheng MY, Luo XM, Luo C, Liu XA, Du Y, Li J, Zhu WL, Shen JK, Jiang HL (2011) J Chem Inform Model 51(2):386","journal-title":"J Chem Inform Model"},{"key":"155_CR9","doi-asserted-by":"publisher","first-page":"63","DOI":"10.1007\/978-1-59745-177-2_4","volume":"443","author":"O Guvench","year":"2008","unstructured":"Guvench O, MacKerell AD Jr (2008) Methods Mol Biol 443:63","journal-title":"Methods Mol Biol"},{"issue":"9","key":"155_CR10","doi-asserted-by":"publisher","first-page":"774","DOI":"10.1002\/(SICI)1096-987X(20000715)21:9<774::AID-JCC6>3.0.CO;2-5","volume":"21","author":"W Damm","year":"2000","unstructured":"Damm W, Van Gunsteren WE (2000) J Comput Chem 21(9):774","journal-title":"J Comput Chem"},{"issue":"7","key":"155_CR11","doi-asserted-by":"publisher","first-page":"789","DOI":"10.1080\/07328309908544036","volume":"18","author":"K Rasmussen","year":"1999","unstructured":"Rasmussen K (1999) J Carbohydr Chem 18(7):789","journal-title":"J Carbohydr Chem"},{"issue":"5\u20136","key":"155_CR12","doi-asserted-by":"publisher","first-page":"490","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<490::AID-JCC1>3.0.CO;2-P","volume":"17","author":"TA Halgren","year":"1996","unstructured":"Halgren TA (1996) J Comput Chem 17(5\u20136):490","journal-title":"J Comput Chem"},{"issue":"2","key":"155_CR13","doi-asserted-by":"publisher","first-page":"205","DOI":"10.1016\/0959-440X(95)80077-8","volume":"5","author":"TA Halgren","year":"1995","unstructured":"Halgren TA (1995) Curr Opin Struct Biol 5(2):205","journal-title":"Curr Opin Struct Biol"},{"issue":"2","key":"155_CR14","doi-asserted-by":"publisher","first-page":"81","DOI":"10.1007\/s10822-007-9162-7","volume":"22","author":"AM Doweyko","year":"2008","unstructured":"Doweyko AM (2008) J Comput Aided Mol Des 22(2):81","journal-title":"J Comput Aided Mol Des"},{"key":"155_CR15","doi-asserted-by":"publisher","first-page":"1606","DOI":"10.2174\/156802608786786552","volume":"8","author":"MP Gonzalez","year":"2008","unstructured":"Gonzalez MP, Teran C, Saiz-Urra L, Teijeira M (2008) Curr Topics Med Chem 8:1606","journal-title":"Curr Topics Med Chem"},{"key":"155_CR16","unstructured":"Klebe G (2008) Understanding QSAR: do we always use the correct structural models to establish affinity correlation? http:\/\/www.qsar2008.org\/home\/FA04-10-12-42_h6vpw99c3zxmfq28f4e9\/qsar2008.org\/public_html\/File\/abstract%20session%207\/Klebe_QSAR_Uppsala_2008.pdf . Accessed 2009"},{"key":"155_CR17","doi-asserted-by":"publisher","first-page":"1535","DOI":"10.1021\/ci060117s","volume":"46","author":"GM Maggiora","year":"2006","unstructured":"Maggiora GM (2006) J Chem Inform Model 46:1535","journal-title":"J Chem Inform Model"},{"issue":"46","key":"155_CR18","doi-asserted-by":"publisher","first-page":"19867","DOI":"10.1073\/pnas.1006428107","volume":"107","author":"JW Mullinax","year":"2010","unstructured":"Mullinax JW, Noid WG (2010) Proc Natl Acad Sci USA 107(46):19867","journal-title":"Proc Natl Acad Sci USA"},{"issue":"6111","key":"155_CR19","doi-asserted-by":"publisher","first-page":"347","DOI":"10.1038\/326347a0","volume":"326","author":"TL Blundell","year":"1987","unstructured":"Blundell TL, Sibanda BL, Sternberg MJ, Thornton JM (1987) Nature 326(6111):347","journal-title":"Nature"},{"issue":"1","key":"155_CR20","doi-asserted-by":"publisher","first-page":"166","DOI":"10.1021\/ci7003253","volume":"48","author":"P Watson","year":"2008","unstructured":"Watson P (2008) J Chem Inform Model 48(1):166","journal-title":"J Chem Inform Model"},{"key":"155_CR21","doi-asserted-by":"publisher","first-page":"2412","DOI":"10.1021\/jm9603781","volume":"15","author":"D Horvath","year":"1997","unstructured":"Horvath D (1997) J Med Chem 15:2412","journal-title":"J Med Chem"},{"issue":"8","key":"155_CR22","doi-asserted-by":"publisher","first-page":"1871","DOI":"10.1021\/ci300478y","volume":"53","author":"F Ding","year":"2013","unstructured":"Ding F, Dokholyan NV (2013) J Chem Inform Model 53(8):1871","journal-title":"J Chem Inform Model"},{"issue":"11","key":"155_CR23","doi-asserted-by":"publisher","first-page":"2807","DOI":"10.1021\/ci3003599","volume":"52","author":"DM Kr\u00fcger","year":"2012","unstructured":"Kr\u00fcger DM, Jessen G, Gohlke H (2012) J Chem Inform Model 52(11):2807","journal-title":"J Chem Inform Model"},{"issue":"8","key":"155_CR24","doi-asserted-by":"publisher","first-page":"1656","DOI":"10.1021\/ci8001167","volume":"48","author":"S Yin","year":"2008","unstructured":"Yin S, Biedermannova L, Vondrasek J, Dokholyan NV (2008) J Chem Inform Model 48(8):1656","journal-title":"J Chem Inform Model"},{"issue":"1","key":"155_CR25","doi-asserted-by":"publisher","first-page":"43","DOI":"10.1016\/S0022-2836(95)80037-9","volume":"245","author":"G Jones","year":"1995","unstructured":"Jones G, Willett P, Glen RC (1995) J Mol Biol 245(1):43","journal-title":"J Mol Biol"},{"issue":"3","key":"155_CR26","doi-asserted-by":"publisher","first-page":"727","DOI":"10.1006\/jmbi.1996.0897","volume":"267","author":"G Jones","year":"1997","unstructured":"Jones G, Willett P, Glen RC, Leach AR, Taylor R (1997) J Mol Biol 267(3):727","journal-title":"J Mol Biol"},{"issue":"21","key":"155_CR27","doi-asserted-by":"publisher","first-page":"6177","DOI":"10.1021\/jm051256o","volume":"49","author":"RA Friesner","year":"2006","unstructured":"Friesner RA, Murphy RB, Repasky MP, Frye LL, Greenwood JR, Halgren TA, Sanschagrin PC, Mainz DT (2006) J Med Chem 49(21):6177","journal-title":"J Med Chem"},{"issue":"7","key":"155_CR28","doi-asserted-by":"publisher","first-page":"1750","DOI":"10.1021\/jm030644s","volume":"47","author":"TA Halgren","year":"2004","unstructured":"Halgren TA, Murphy RB, Friesner RA, Beard HS, Frye LL, Pollard WT, Banks JL (2004) J Med Chem 47(7):1750","journal-title":"J Med Chem"},{"issue":"7","key":"155_CR29","doi-asserted-by":"publisher","first-page":"1739","DOI":"10.1021\/jm0306430","volume":"47","author":"RA Friesner","year":"2004","unstructured":"Friesner RA, Banks JL, Murphy RB, Halgren TA, Klicic JJ, Mainz DT, Repasky MP, Knoll EH, Shelley M, Perry JK, Shaw DE, Francis P, Shenkin PS (2004) J Med Chem 47(7):1739","journal-title":"J Med Chem"},{"issue":"3","key":"155_CR30","doi-asserted-by":"publisher","first-page":"578","DOI":"10.1021\/ci100436p","volume":"51","author":"M McGann","year":"2011","unstructured":"McGann M (2011) J Chem Inform Model 51(3):578","journal-title":"J Chem Inform Model"},{"issue":"8","key":"155_CR31","doi-asserted-by":"publisher","first-page":"1771","DOI":"10.1021\/acs.jcim.5b00142","volume":"55","author":"BP Kelley","year":"2015","unstructured":"Kelley BP, Brown SP, Warren GL, Muchmore SW (2015) J Chem Inf Model 55(8):1771","journal-title":"J Chem Inf Model"},{"issue":"8","key":"155_CR32","doi-asserted-by":"publisher","first-page":"897","DOI":"10.1007\/s10822-012-9584-8","volume":"26","author":"M McGann","year":"2012","unstructured":"McGann M (2012) J Comput Aided Mol Des 26(8):897","journal-title":"J Comput Aided Mol Des"},{"key":"155_CR33","unstructured":"Morris GM (2007) AutoDock. https:\/\/autodock.scripps.edu\/ . Accessed 2008"},{"issue":"7","key":"155_CR34","doi-asserted-by":"publisher","first-page":"1762","DOI":"10.1021\/ci9000579","volume":"49","author":"D Horvath","year":"2009","unstructured":"Horvath D, Marcou G, Varnek A (2009) J Chem Inform Model 49(7):1762","journal-title":"J Chem Inform Model"},{"issue":"5","key":"155_CR35","doi-asserted-by":"crossref","first-page":"445","DOI":"10.1177\/026119290503300508","volume":"33","author":"J Jaworska","year":"2005","unstructured":"Jaworska J, Nikolova-Jeliazkova N, Aldenberg T (2005) ATLA Altern Lab Anim 33(5):445","journal-title":"ATLA Altern Lab Anim"},{"issue":"3","key":"155_CR36","first-page":"356","volume":"11","author":"SC Brewerton","year":"2008","unstructured":"Brewerton SC (2008) Curr Opin Drug Discov Dev 11(3):356","journal-title":"Curr Opin Drug Discov Dev"},{"issue":"2","key":"155_CR37","doi-asserted-by":"publisher","first-page":"279","DOI":"10.1021\/ci600253e","volume":"47","author":"M Baroni","year":"2007","unstructured":"Baroni M, Cruciani G, Sciabola S, Perruccio F, Mason JS (2007) J Chem Inform Model 47(2):279","journal-title":"J Chem Inform Model"},{"issue":"1","key":"155_CR38","doi-asserted-by":"publisher","first-page":"195","DOI":"10.1021\/ci600342e","volume":"47","author":"G Marcou","year":"2007","unstructured":"Marcou G, Rognan D (2007) J Chem Inform Model 47(1):195","journal-title":"J Chem Inform Model"},{"key":"155_CR39","doi-asserted-by":"publisher","first-page":"4847","DOI":"10.1021\/ja069242a","volume":"129","author":"N Choudhury","year":"2007","unstructured":"Choudhury N, Montgomery-Pettitt B (2007) J Am Chem Soc 129:4847","journal-title":"J Am Chem Soc"},{"issue":"7059","key":"155_CR40","doi-asserted-by":"publisher","first-page":"640","DOI":"10.1038\/nature04162","volume":"437","author":"D Chandler","year":"2005","unstructured":"Chandler D (2005) Nature 437(7059):640","journal-title":"Nature"},{"key":"155_CR41","first-page":"41","volume":"18","author":"HJ Bohm","year":"2002","unstructured":"Bohm HJ, Stahl M (2002) The use of scoring functions in drug discovery applications. Rev Comput Chem 18:41","journal-title":"Rev Comput Chem"},{"key":"155_CR42","doi-asserted-by":"publisher","first-page":"239","DOI":"10.1016\/S0301-4622(00)00130-7","volume":"84","author":"L Liu","year":"2000","unstructured":"Liu L, Yang C, Guo QX (2000) Biophys Chem 84:239","journal-title":"Biophys Chem"},{"issue":"5","key":"155_CR43","doi-asserted-by":"publisher","first-page":"8997","DOI":"10.3390\/molecules20058997","volume":"20","author":"L Hoffer","year":"2015","unstructured":"Hoffer L, Chira C, Marcou G, Varnek A, Horvath D (2015) Molecules (Basel Switz) 20(5):8997","journal-title":"Molecules (Basel Switz)"},{"issue":"4","key":"155_CR44","doi-asserted-by":"publisher","first-page":"836","DOI":"10.1021\/ci4000163","volume":"53","author":"L Hoffer","year":"2013","unstructured":"Hoffer L, Renaud J-P, Horvath D (2013) J Chem Inform Model 53(4):836","journal-title":"J Chem Inform Model"},{"issue":"1","key":"155_CR45","doi-asserted-by":"publisher","first-page":"88","DOI":"10.1021\/ci300495r","volume":"53","author":"L Hoffer","year":"2012","unstructured":"Hoffer L, Horvath D (2012) J Chem Inform Model 53(1):88","journal-title":"J Chem Inform Model"},{"issue":"1\u20133","key":"155_CR46","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/0010-4655(95)00041-D","volume":"91","author":"DA Pearlman","year":"1995","unstructured":"Pearlman DA, Case DA, Caldwell JW, Ross WS, Cheatham TE, Debolt S, Ferguson D, Seibel G, Kollman P (1995) Comput Phys Commun 91(1\u20133):1","journal-title":"Comput Phys Commun"},{"issue":"9","key":"155_CR47","doi-asserted-by":"publisher","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","author":"JM Wang","year":"2004","unstructured":"Wang JM, Wolf RM, Caldwell JW, Kollman PA, Case DA (2004) J Comput Chem 25(9):1157","journal-title":"J Comput Chem"},{"issue":"D1","key":"155_CR48","doi-asserted-by":"publisher","first-page":"D1100","DOI":"10.1093\/nar\/gkr777","volume":"40","author":"A Gaulton","year":"2011","unstructured":"Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, Overington JP (2011) Nucleic Acids Res 40(D1):D1100","journal-title":"Nucleic Acids Res"},{"issue":"14","key":"155_CR49","doi-asserted-by":"publisher","first-page":"6582","DOI":"10.1021\/jm300687e","volume":"55","author":"MM Mysinger","year":"2012","unstructured":"Mysinger MM, Carchia M, Irwin JJ, Shoichet BK (2012) J Med Chem 55(14):6582","journal-title":"J Med Chem"},{"key":"155_CR50","first-page":"24","volume":"2006","author":"M Sokolova","year":"2006","unstructured":"Sokolova M, Japkowicz N, Szpakowicz S (2006) Beyond accuracy, F-score and ROC: a family of discriminant measures for performance evaluation. AAAI Workshop Tech Rep 2006:24","journal-title":"AAAI Workshop Tech Rep"},{"key":"155_CR51","volume-title":"Glide","author":"L Schr\u00f6dinger","year":"2005","unstructured":"Schr\u00f6dinger L (2005) Glide. LLC, New York"},{"key":"155_CR52","doi-asserted-by":"publisher","first-page":"609","DOI":"10.1002\/prot.10465","volume":"52","author":"ML Verdonk","year":"2003","unstructured":"Verdonk ML, Cole JC, Hartshorn MJ, Murray CW, Taylor RD (2003) Proteins Struct Funct Genet 52:609","journal-title":"Proteins Struct Funct Genet"},{"issue":"2","key":"155_CR53","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","volume":"31","author":"O Trott","year":"2009","unstructured":"Trott O, Olson Arthur J (2009) J Comput Chem 31(2):455","journal-title":"J Comput Chem"},{"issue":"12","key":"155_CR54","doi-asserted-by":"publisher","first-page":"1087","DOI":"10.1007\/s10822-015-9882-z","volume":"29","author":"P Sidorov","year":"2015","unstructured":"Sidorov P, Gaspar H, Marcou G, Varnek A, Horvath D (2015) J Comput Aided Mol Des 29(12):1087","journal-title":"J Comput Aided Mol Des"},{"issue":"3","key":"155_CR55","doi-asserted-by":"publisher","first-page":"191","DOI":"10.2174\/157340908785747465","volume":"4","author":"A Varnek","year":"2008","unstructured":"Varnek A, Fourches D, Horvath D, Klimchuk O, Gaudin C, Vayer P, Solov\u2019ev V, Hoonakker F, Tetko IV, Marcou G (2008) Curr Comput Aided Drug Des 4(3):191","journal-title":"Curr Comput Aided Drug Des"},{"issue":"2","key":"155_CR56","doi-asserted-by":"publisher","first-page":"450","DOI":"10.3390\/challe5020450","volume":"5","author":"D Horvath","year":"2014","unstructured":"Horvath D, Brown J, Marcou G, Varnek A (2014) Challenges 5(2):450","journal-title":"Challenges"},{"issue":"3","key":"155_CR57","doi-asserted-by":"publisher","first-page":"167","DOI":"10.1023\/B:JCAM.0000035186.90683.f2","volume":"18","author":"A Pedretti","year":"2004","unstructured":"Pedretti A, Villa L, Vistoli G (2004) J Comput Aided Mol Des 18(3):167","journal-title":"J Comput Aided Mol Des"},{"key":"155_CR58","first-page":"983","volume":"38","author":"P Willett","year":"1998","unstructured":"Willett P, Barnard JM, Downs GM (1998) J Chem Inform Model 38:983","journal-title":"J Chem Inform Model"},{"key":"155_CR59","unstructured":"ChemAxon (2007) Tautomer plugin. ChemAxon, Budapest. http:\/\/www.chemaxon.com\/marvin-archive\/4.1.3\/marvin\/chemaxon\/marvin\/help\/calculator-plugins.html#tautomer . Accessed Oct 2011."},{"key":"155_CR60","unstructured":"ChemAxon (2007) pKa calculator plugin. ChemAxon, Budapest. https:\/\/www.chemaxon.com\/products\/calculator-plugins\/property-predictors\/ . Accessed Feb 2013"},{"key":"155_CR61","unstructured":"ChemAxon (2014) Conformer plugin. ChemAxon, Budapest. https:\/\/docs.chemaxon.com\/display\/docs\/Conformer+Plugin . Accessed 2018"},{"key":"155_CR62","unstructured":"ChemAxon (2008) Calculation of partial charge distributions. ChemAxon, Budapest. http:\/\/www.chemaxon.com\/marvin\/help\/calculations\/charge.html . Accessed Feb 2009"},{"key":"155_CR63","unstructured":"Case DA, Darden TA, Cheatham TE, Simmerling CL, Wang J, Duke RE, Luo R, Walker RC, Zhang W, Merz KM, Roberts B, Hayik S, Roitberg A, Seabra G, Swails J, Goetz AW, Kolossvary I, Wong KF, Paesani F, Vanicek J, Wolf RM, Liu J, Wu X, Brozell SR, Steinbrecher T, Gohlke H, Cai Q, Ye X, Hsieh M-J, Cui G, Roe DR, Mathews DH, Seetin MG, Salomon-Ferrer R, Sagui C, Babin V, Luchko T, Gusarov S, Kovalenko A, Kollman PA (2012) AMBER 12. University of California, San Diego. http:\/\/ambermd.org\/doc12\/Amber12.pdf . Accessed Aug 2018"},{"key":"155_CR64","doi-asserted-by":"publisher","first-page":"64","DOI":"10.1021\/ci00046a002","volume":"25","author":"ER Carhart","year":"1985","unstructured":"Carhart ER, Smith DH, Venkataraghavan R (1985) J Chem Inform Comput Sci 25:64","journal-title":"J Chem Inform Comput Sci"},{"key":"155_CR65","volume-title":"Nomenclature of ISIDA fragments","author":"Laboratoire de Chemoinformatique Strasbourg","year":"2012","unstructured":"Laboratoire de Chemoinformatique Strasbourg (2012) Nomenclature of ISIDA fragments. Laboratory of Chemoinformatics, Strasbourg"},{"issue":"12","key":"155_CR66","doi-asserted-by":"publisher","first-page":"855","DOI":"10.1002\/minf.201000099","volume":"29","author":"F Ruggiu","year":"2010","unstructured":"Ruggiu F, Marcou G, Varnek A, Horvath D (2010) Mol Inform 29(12):855","journal-title":"Mol Inform"},{"key":"155_CR67","first-page":"28","volume":"34","author":"BL Welch","year":"1947","unstructured":"Welch BL (1947) Biometrika 34:28","journal-title":"Biometrika"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-018-0155-5\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-018-0155-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-018-0155-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,7,9]],"date-time":"2024-07-09T20:54:28Z","timestamp":1720558468000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-018-0155-5"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,9]]},"references-count":67,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2018,9]]}},"alternative-id":["155"],"URL":"https:\/\/doi.org\/10.1007\/s10822-018-0155-5","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"type":"print","value":"0920-654X"},{"type":"electronic","value":"1573-4951"}],"subject":[],"published":{"date-parts":[[2018,9]]},"assertion":[{"value":"12 June 2018","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"26 August 2018","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"1 September 2018","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}}]}}