{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,28]],"date-time":"2026-02-28T07:44:02Z","timestamp":1772264642760,"version":"3.50.1"},"reference-count":78,"publisher":"Springer Science and Business Media LLC","issue":"7","license":[{"start":{"date-parts":[[2021,6,28]],"date-time":"2021-06-28T00:00:00Z","timestamp":1624838400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"},{"start":{"date-parts":[[2021,6,28]],"date-time":"2021-06-28T00:00:00Z","timestamp":1624838400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"}],"funder":[{"DOI":"10.13039\/100000121","name":"Division of Mathematical Sciences","doi-asserted-by":"publisher","award":["1761320"],"award-info":[{"award-number":["1761320"]}],"id":[{"id":"10.13039\/100000121","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2021,7]]},"DOI":"10.1007\/s10822-021-00400-x","type":"journal-article","created":{"date-parts":[[2021,6,28]],"date-time":"2021-06-28T04:02:45Z","timestamp":1624852965000},"page":"819-830","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Predicting partition coefficients for the SAMPL7 physical property challenge using the ClassicalGSG method"],"prefix":"10.1007","volume":"35","author":[{"given":"Nazanin","family":"Donyapour","sequence":"first","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9640-1380","authenticated-orcid":false,"given":"Alex","family":"Dickson","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2021,6,28]]},"reference":[{"issue":"1\u20133","key":"400_CR1","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1016\/S0169-409X(96)00423-1","volume":"23","author":"CA Lipinski","year":"1997","unstructured":"Lipinski CA, Lombardo F, Dominy BW, Feeney PJ (1997) Adv Drug Deliv Rev 23(1\u20133):3","journal-title":"Adv Drug Deliv Rev"},{"issue":"1\u20132","key":"400_CR2","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1016\/0021-9673(93)80072-G","volume":"642","author":"A Noble","year":"1993","unstructured":"Noble A (1993) J Chromatogr A 642(1\u20132):3","journal-title":"J Chromatogr A"},{"issue":"6","key":"400_CR3","doi-asserted-by":"publisher","first-page":"1639","DOI":"10.1021\/je049947x","volume":"49","author":"A Paschke","year":"2004","unstructured":"Paschke A, Neitzel PL, Walther W, Sch\u00fc\u00fcrmann G (2004) J Chem Eng Data 49(6):1639","journal-title":"J Chem Eng Data"},{"key":"400_CR4","doi-asserted-by":"publisher","first-page":"59","DOI":"10.1007\/978-1-4613-9529-4_2","volume-title":"Reviews of environmental contamination and toxicology","author":"F Sicbaldi","year":"1993","unstructured":"Sicbaldi F, Del Re AA (1993) Reviews of environmental contamination and toxicology. Springer, Berlin, pp 59\u201393"},{"issue":"5","key":"400_CR5","doi-asserted-by":"publisher","first-page":"1227","DOI":"10.1271\/bbb.65.1227","volume":"65","author":"K Kajiya","year":"2001","unstructured":"Kajiya K, Ichiba M, Kuwabara M, Kumazawa S, Nakayama T (2001) Biosci Biotechnol Biochem 65(5):1227","journal-title":"Biosci Biotechnol Biochem"},{"issue":"4","key":"400_CR6","doi-asserted-by":"publisher","first-page":"732","DOI":"10.1002\/etc.2141","volume":"32","author":"JL Hermens","year":"2013","unstructured":"Hermens JL, de Bruijn JH, Brooke DN (2013) Environ Toxicol Chem 32(4):732","journal-title":"Environ Toxicol Chem"},{"key":"400_CR7","volume-title":"Environmental organic chemistry","author":"RP Schwarzenbach","year":"2005","unstructured":"Schwarzenbach RP, Gschwend PM, Imboden DM (2005) Environmental organic chemistry. Wiley, New York"},{"issue":"6","key":"400_CR8","doi-asserted-by":"publisher","first-page":"2140","DOI":"10.1021\/ci700257y","volume":"47","author":"T Cheng","year":"2007","unstructured":"Cheng T, Zhao Y, Li X, Lin F, Xu Y, Zhang X, Li Y, Wang R, Lai L (2007) J Chem Inf Model 47(6):2140","journal-title":"J Chem Inf Model"},{"issue":"4","key":"400_CR9","doi-asserted-by":"publisher","first-page":"565","DOI":"10.1002\/jcc.540070419","volume":"7","author":"AK Ghose","year":"1986","unstructured":"Ghose AK, Crippen GM (1986) J Comput Chem 7(4):565","journal-title":"J Comput Chem"},{"issue":"4","key":"400_CR10","doi-asserted-by":"publisher","first-page":"1281","DOI":"10.1021\/cr00020a001","volume":"93","author":"AJ Leo","year":"1993","unstructured":"Leo AJ (1993) Chem Rev 93(4):1281","journal-title":"Chem Rev"},{"issue":"1","key":"400_CR11","doi-asserted-by":"publisher","first-page":"83","DOI":"10.1002\/jps.2600840120","volume":"84","author":"WM Meylan","year":"1995","unstructured":"Meylan WM, Howard PH (1995) J Pharm Sci 84(1):83","journal-title":"J Pharm Sci"},{"issue":"1","key":"400_CR12","doi-asserted-by":"publisher","first-page":"61","DOI":"10.1186\/s13321-018-0316-5","volume":"10","author":"J Plante","year":"2018","unstructured":"Plante J, Werner S (2018) J Cheminf 10(1):61","journal-title":"J Cheminf"},{"issue":"4","key":"400_CR13","doi-asserted-by":"publisher","first-page":"851","DOI":"10.1016\/j.bmcl.2003.12.024","volume":"14","author":"L Moln\u00e1r","year":"2004","unstructured":"Moln\u00e1r L, Keser\u0171 GM, Papp \u00c1, Guly\u00e1s Z, Darvas F (2004) Bioorg Med Chem Lett 14(4):851","journal-title":"Bioorg Med Chem Lett"},{"issue":"4","key":"400_CR14","doi-asserted-by":"publisher","first-page":"947","DOI":"10.1021\/ci9904261","volume":"40","author":"JJ Huuskonen","year":"2000","unstructured":"Huuskonen JJ, Livingstone DJ, Tetko IV (2000) J Chem Inf Comput Sci 40(4):947","journal-title":"J Chem Inf Comput Sci"},{"issue":"1","key":"400_CR15","doi-asserted-by":"publisher","first-page":"127","DOI":"10.1248\/cpb.40.127","volume":"40","author":"I Moriguchi","year":"1992","unstructured":"Moriguchi I, Hirono S, Liu Q, Nakagome I, Matsushita Y (1992) Chem Pharm Bull 40(1):127","journal-title":"Chem Pharm Bull"},{"key":"400_CR16","doi-asserted-by":"publisher","first-page":"125869","DOI":"10.1016\/j.chemosphere.2020.125869","volume":"247","author":"D Chen","year":"2020","unstructured":"Chen D, Wang Q, Li Y, Li Y, Zhou H, Fan Y (2020) Chemosphere 247:125869","journal-title":"Chemosphere"},{"issue":"3","key":"400_CR17","doi-asserted-by":"publisher","first-page":"861","DOI":"10.1002\/jps.21494","volume":"98","author":"R Mannhold","year":"2009","unstructured":"Mannhold R, Poda GI, Ostermann C, Tetko IV (2009) J Pharm Sci 98(3):861","journal-title":"J Pharm Sci"},{"issue":"5","key":"400_CR18","doi-asserted-by":"publisher","first-page":"1407","DOI":"10.1021\/ci010368v","volume":"41","author":"IV Tetko","year":"2001","unstructured":"Tetko IV, Tanchuk VY, Villa AE (2001) J Chem Inf Comput Sci 41(5):1407","journal-title":"J Chem Inf Comput Sci"},{"key":"400_CR19","unstructured":"ADMET Predictor(TM) version 2.3.0, Simulations Plus, Inc"},{"key":"400_CR20","unstructured":"CSLogP version 2.2.0.0, ChemSilico\u00a0LLC, USA, \u00a0http:\/\/www.chemsilico.com"},{"key":"400_CR21","unstructured":"Silicos-it, Filter-it version 1.0.2,\u00a0http:\/\/silicos-it.be.s3-website-eu-west-1.amazonaws.com\/software\/filter-it\/1.0.2\/filter-it.html"},{"issue":"20","key":"400_CR22","doi-asserted-by":"publisher","first-page":"1444","DOI":"10.1002\/jcc.25213","volume":"39","author":"K Wu","year":"2018","unstructured":"Wu K, Zhao Z, Wang R, Wei GW (2018) J Comput Chem 39(20):1444","journal-title":"J Comput Chem"},{"issue":"1","key":"400_CR23","doi-asserted-by":"publisher","first-page":"7","DOI":"10.1021\/acs.jcim.0c00971","volume":"61","author":"M Korshunova","year":"2021","unstructured":"Korshunova M, Ginsburg B, Tropsha A, Isayev O (2021) J Chem Inf Model 61(1):7","journal-title":"J Chem Inf Model"},{"issue":"14","key":"400_CR24","doi-asserted-by":"publisher","first-page":"1006","DOI":"10.1002\/jcc.26519","volume":"42","author":"N Donyapour","year":"2021","unstructured":"Donyapour N, Hirn M, Dickson A (2021) J Comput Chem 42(14):1006","journal-title":"J Comput Chem"},{"key":"400_CR25","unstructured":"SAMPL challenges,\u00a0http:\/\/samplchallenges.github.io"},{"issue":"4","key":"400_CR26","doi-asserted-by":"publisher","first-page":"335","DOI":"10.1007\/s10822-020-00295-0","volume":"34","author":"M I\u015f\u0131k","year":"2020","unstructured":"I\u015f\u0131k M, Bergazin TD, Fox T, Rizzi A, Chodera JD, Mobley DL (2020) J Comput Aid Mol Des 34(4):335\u2013370","journal-title":"J Comput Aid Mol Des"},{"key":"400_CR27","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv.14461962.v1","author":"TD Bergazin","year":"2021","unstructured":"Bergazin TD, Tielker N, Zhang Y, Mao J, Gunner MR, Ballatore C, Kast S, Mobley D et al (2021) ChemRxiv. https:\/\/doi.org\/10.26434\/chemrxiv.14461962.v1","journal-title":"ChemRxiv"},{"issue":"7","key":"400_CR28","doi-asserted-by":"publisher","first-page":"7885","DOI":"10.1126\/sciadv.aap7885","volume":"4","author":"M Popova","year":"2018","unstructured":"Popova M, Isayev O, Tropsha A (2018) Sci Adv 4(7):7885","journal-title":"Sci Adv"},{"key":"400_CR29","doi-asserted-by":"publisher","first-page":"523","DOI":"10.1007\/s10822-020-00279-0","volume":"34","author":"R Lui","year":"2020","unstructured":"Lui R, Guan D, Matthews S (2020) J Comput Aid Mol Des 34:523","journal-title":"J Comput Aid Mol Des"},{"key":"400_CR30","first-page":"983","volume":"32","author":"A Kr\u00e4mer","year":"2020","unstructured":"Kr\u00e4mer A, Hudson PS, Jones MR, Brooks BR (2020) J Comput Aid Mol Des 32:983","journal-title":"J Comput Aid Mol Des"},{"key":"400_CR31","first-page":"31","volume":"298","author":"Y Ding","year":"2020","unstructured":"Ding Y, Xu Y, Qian C, Chen J, Zhu J, Huang H, Shi Y, Huang J (2020) J Comput Aid Mol Des 298:31","journal-title":"J Comput Aid Mol Des"},{"issue":"1","key":"400_CR32","doi-asserted-by":"publisher","first-page":"39","DOI":"10.1007\/s10822-019-00258-0","volume":"34","author":"M Riquelme","year":"2020","unstructured":"Riquelme M, V\u00f6hringer-Martinez E (2020) J Comput Aid Mol Des 34(1):39\u201354","journal-title":"J Comput Aid Mol Des"},{"key":"400_CR33","first-page":"1045","volume":"30","author":"S Fan","year":"2020","unstructured":"Fan S, Iorga BI, Beckstein O (2020) J Comput Aid Mol Des 30:1045","journal-title":"J Comput Aid Mol Des"},{"key":"400_CR34","first-page":"49","volume":"35","author":"P Procacci","year":"2019","unstructured":"Procacci P, Guarnieri G (2019) J Comput Aid Mol Des 35:49\u201361","journal-title":"J Comput Aid Mol Des"},{"issue":"18","key":"400_CR35","doi-asserted-by":"publisher","first-page":"6378","DOI":"10.1021\/jp810292n","volume":"113","author":"AV Marenich","year":"2009","unstructured":"Marenich AV, Cramer CJ, Truhlar DG (2009) J Phys Chem B 113(18):6378","journal-title":"J Phys Chem B"},{"issue":"4","key":"400_CR36","doi-asserted-by":"publisher","first-page":"385","DOI":"10.1007\/s10822-019-00259-z","volume":"34","author":"C Loschen","year":"2020","unstructured":"Loschen C, Reinisch J, Klamt A (2020) J Comput Aid Mol Des 34(4):385","journal-title":"J Comput Aid Mol Des"},{"key":"400_CR37","doi-asserted-by":"publisher","first-page":"709","DOI":"10.1007\/s10822-020-00283-4","volume":"34","author":"N Tielker","year":"2020","unstructured":"Tielker N, Tomazic D, Eberlein L, G\u00fcssregen S, Kast SM (2020) J Comput Aid Mol Des 34:709\u2013715","journal-title":"J Comput Aid Mol Des"},{"key":"400_CR38","doi-asserted-by":"publisher","first-page":"535","DOI":"10.1007\/s10822-020-00278-1","volume":"34","author":"D Guan","year":"2020","unstructured":"Guan D, Lui R, Matthews S (2020) J Comput Aid Mol Des 34:535","journal-title":"J Comput Aid Mol Des"},{"key":"400_CR39","doi-asserted-by":"publisher","first-page":"535","DOI":"10.1007\/s10822-020-00286-1","volume":"34","author":"MR Jones","year":"2020","unstructured":"Jones MR, Brooks BR (2020) J Comput Aid Mol Des 34:535","journal-title":"J Comput Aid Mol Des"},{"key":"400_CR40","doi-asserted-by":"publisher","first-page":"574","DOI":"10.1007\/s10822-020-00293-2","volume":"34","author":"JA Ouimet","year":"2020","unstructured":"Ouimet JA, Paluch AS (2020) J Comput Aid Mol Des 34:574","journal-title":"J Comput Aid Mol Des"},{"issue":"4","key":"400_CR41","doi-asserted-by":"publisher","first-page":"443","DOI":"10.1007\/s10822-019-00262-4","volume":"34","author":"WJ Zamora","year":"2020","unstructured":"Zamora WJ, Pinheiro S, German K, R\u00e0fols C, Curutchet C, Luque FJ (2020) J Compu Aid Mol Des 34(4):443","journal-title":"J Compu Aid Mol Des"},{"key":"400_CR42","doi-asserted-by":"publisher","first-page":"393","DOI":"10.1007\/s10822-019-00252-6","volume":"34","author":"S Wang","year":"2019","unstructured":"Wang S, Riniker S (2019) J Comput Aid Mol Des 34:393","journal-title":"J Comput Aid Mol Des"},{"key":"400_CR43","doi-asserted-by":"publisher","first-page":"495","DOI":"10.1007\/s10822-020-00287-0","volume":"34","author":"P Patel","year":"2020","unstructured":"Patel P, Kuntz DM, Jones MR, Brooks BR, Wilson AK (2020) J Comput Aid Mol Des 34:495","journal-title":"J Comput Aid Mol Des"},{"key":"400_CR44","doi-asserted-by":"publisher","first-page":"463","DOI":"10.1007\/s10822-020-00284-3","volume":"34","author":"E Arslan","year":"2020","unstructured":"Arslan E, Findik BK, Aviyente V (2020) J Comput Aid Mol Des 34:463","journal-title":"J Comput Aid Mol Des"},{"key":"400_CR45","doi-asserted-by":"publisher","first-page":"331","DOI":"10.1016\/j.ejps.2018.07.010","volume":"122","author":"A Port","year":"2018","unstructured":"Port A, Bordas M, Enrech R, Pascual R, Ros\u00e9s M, R\u00e0fols C, Subirats X, Bosch E (2018) Eur J Pharm Sci 122:331","journal-title":"Eur J Pharm Sci"},{"key":"400_CR46","unstructured":"NonStar, logP database,\u00a0https:\/\/ochem.eu\/article\/17434"},{"issue":"2","key":"400_CR47","doi-asserted-by":"publisher","first-page":"263","DOI":"10.1021\/ci500747n","volume":"55","author":"J Ma","year":"2015","unstructured":"Ma J, Sheridan RP, Liaw A, Dahl GE, Svetnik V (2015) J Chem Inf Model 55(2):263","journal-title":"J Chem Inf Model"},{"issue":"7","key":"400_CR48","doi-asserted-by":"publisher","first-page":"1563","DOI":"10.1021\/ci400187y","volume":"53","author":"A Lusci","year":"2013","unstructured":"Lusci A, Pollastri G, Baldi P (2013) J Chem Inf Model 53(7):1563","journal-title":"J Chem Inf Model"},{"issue":"11","key":"400_CR49","doi-asserted-by":"publisher","first-page":"1520","DOI":"10.1021\/acscentsci.8b00507","volume":"4","author":"EN Feinberg","year":"2018","unstructured":"Feinberg EN, Sur D, Wu Z, Husic BE, Mai H, Li Y, Sun S, Yang J, Ramsundar B, Pande VS (2018) ACS Cent Sci 4(11):1520","journal-title":"ACS Cent Sci"},{"issue":"41","key":"400_CR50","doi-asserted-by":"publisher","first-page":"23766","DOI":"10.1039\/D0CP03596C","volume":"22","author":"P Gao","year":"2020","unstructured":"Gao P, Zhang J, Sun Y, Yu J (2020) Phys Chem Chem Phys 22(41):23766","journal-title":"Phys Chem Chem Phys"},{"key":"400_CR51","first-page":"2224","volume":"28","author":"DK Duvenaud","year":"2015","unstructured":"Duvenaud DK, Maclaurin D, Iparraguirre J, Bombarell R, Hirzel T, Aspuru-Guzik A, Adams RP (2015) Adv Neural Inf Process Syst 28:2224\u20132232","journal-title":"Adv Neural Inf Process Syst"},{"issue":"4","key":"400_CR52","doi-asserted-by":"publisher","first-page":"3192","DOI":"10.1039\/C6SC05720A","volume":"8","author":"JS Smith","year":"2017","unstructured":"Smith JS, Isayev O, Roitberg AE (2017) Chem Sci 8(4):3192","journal-title":"Chem Sci"},{"key":"400_CR53","unstructured":"Gao F, Wolf G, Hirn M (2019) International conference on machine learning, pages 2122\u20132131"},{"issue":"12","key":"400_CR54","doi-asserted-by":"publisher","first-page":"3144","DOI":"10.1021\/ci300363c","volume":"52","author":"K Vanommeslaeghe","year":"2012","unstructured":"Vanommeslaeghe K, MacKerell AD Jr (2012) J Chem Inf Model 52(12):3144","journal-title":"J Chem Inf Model"},{"issue":"12","key":"400_CR55","doi-asserted-by":"publisher","first-page":"3155","DOI":"10.1021\/ci3003649","volume":"52","author":"K Vanommeslaeghe","year":"2012","unstructured":"Vanommeslaeghe K, Raman EP, MacKerell AD Jr (2012) J Chem Inf Model 52(12):3155","journal-title":"J Chem Inf Model"},{"issue":"8","key":"400_CR56","doi-asserted-by":"publisher","first-page":"3696","DOI":"10.1021\/acs.jctc.5b00255","volume":"11","author":"JA Maier","year":"2015","unstructured":"Maier JA, Martinez C, Kasavajhala K, Wickstrom L, Hauser KE, Simmerling C (2015) J Chem Theory Comput 11(8):3696","journal-title":"J Chem Theory Comput"},{"issue":"3","key":"400_CR57","doi-asserted-by":"publisher","first-page":"1983","DOI":"10.1021\/acs.jctc.8b01039","volume":"15","author":"D Vassetti","year":"2019","unstructured":"Vassetti D, Pagliai M, Procacci P (2019) J Chem Theory Comput 15(3):1983","journal-title":"J Chem Theory Comput"},{"issue":"9","key":"400_CR58","doi-asserted-by":"publisher","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","author":"J Wang","year":"2004","unstructured":"Wang J, Wolf RM, Caldwell JW, Kollman PA, Case DA (2004) J Comput Chem 25(9):1157","journal-title":"J Comput Chem"},{"issue":"25","key":"400_CR59","doi-asserted-by":"publisher","first-page":"10024","DOI":"10.1021\/ja00051a040","volume":"114","author":"AK Rapp\u00e9","year":"1992","unstructured":"Rapp\u00e9 AK, Casewit CJ, Colwell K, Goddard WA III, Skiff WM (1992) J Am Chem Soc 114(25):10024","journal-title":"J Am Chem Soc"},{"issue":"5\u20136","key":"400_CR60","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":"5\u20136","key":"400_CR61","doi-asserted-by":"publisher","first-page":"520","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<520::AID-JCC2>3.0.CO;2-W","volume":"17","author":"TA Halgren","year":"1996","unstructured":"Halgren TA (1996) J Comput Chem 17(5\u20136):520","journal-title":"J Comput Chem"},{"issue":"12","key":"400_CR62","doi-asserted-by":"publisher","first-page":"1229","DOI":"10.1002\/jcc.1080","volume":"22","author":"T Hassinen","year":"2001","unstructured":"Hassinen T, Per\u00e4kyl\u00e4 M (2001) J Comput Chem 22(12):1229","journal-title":"J Comput Chem"},{"key":"400_CR63","doi-asserted-by":"publisher","first-page":"113399","DOI":"10.1016\/j.ejmech.2021.113399","volume":"218","author":"KR Francisco","year":"2021","unstructured":"Francisco KR, Varricchio C, Paniak TJ, Kozlowski MC, Brancale A, Ballatore C (2021) Eur J Med Chem 218:113399","journal-title":"Eur J Med Chem"},{"key":"400_CR64","unstructured":"RDkit, Open-source cheminformatics, https:\/\/www.rdkit.org"},{"key":"400_CR65","unstructured":"Howard P, Meylan W (1999) Physical\/chemical property database (PHYSPROP),\u00a0Syracuse Research Corp, Environmental Science Center, North Syracuse, NY, 1999.\u00a0http:\/\/www.syrres.com\/esc\/physdemo.htm"},{"issue":"2","key":"400_CR66","doi-asserted-by":"publisher","first-page":"229","DOI":"10.1021\/js980266s","volume":"88","author":"JJ Huuskonen","year":"1999","unstructured":"Huuskonen JJ, Villa AE, Tetko IV (1999) J Pharm Sci 88(2):229","journal-title":"J Pharm Sci"},{"issue":"4","key":"400_CR67","doi-asserted-by":"publisher","first-page":"752","DOI":"10.1021\/ci00020a009","volume":"34","author":"G Klopman","year":"1994","unstructured":"Klopman G, Li JY, Wang S, Dimayuga M (1994) J Chem Inf Comput Sci 34(4):752","journal-title":"J Chem Inf Comput Sci"},{"key":"400_CR68","unstructured":"Hansch C, Leo A, Hoekman D (1995)\u00a0Exploring QSAR: Fundamentals and Applications in Chemistry and Biology,\u00a0American Chemical Society, Washington, DC"},{"issue":"1","key":"400_CR69","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1186\/1758-2946-3-33","volume":"3","author":"NM O\u2019Boyle","year":"2011","unstructured":"O\u2019Boyle NM, Banck M, James CA, Morley C, Vandermeersch T, Hutchison GR (2011) J Cheminf 3(1):33","journal-title":"J Cheminf"},{"key":"400_CR70","unstructured":"The Open babel package, version 3.1.1,\u00a0http:\/\/openbabel.org"},{"key":"400_CR71","unstructured":"Kipf TN, Welling M (2016) arXiv preprint arXiv:1609.02907"},{"key":"400_CR72","first-page":"8024","volume":"32","author":"A Paszke","year":"2019","unstructured":"Paszke A, Gross S, Massa F, Lerer A, Bradbury J, Chanan G, Killeen T, Lin Z, Gimelshein N, Antiga L et al (2019) Adv Neural Inf Process Syst 32:8024\u20138035","journal-title":"Adv Neural Inf Process Syst"},{"key":"400_CR73","unstructured":"Tietz M, Fan TJ, Nouri D, Bossan B (2017) skorch Developers, skorch: A scikit-learn compatible neural network library that wraps PyTorch. https:\/\/skorch.readthedocs.io\/en\/stable\/"},{"key":"400_CR74","unstructured":"Kingma DP, Ba J (2014) arXiv preprint arXiv:1412.6980"},{"key":"400_CR75","first-page":"2825","volume":"12","author":"F Pedregosa","year":"2011","unstructured":"Pedregosa F, Varoquaux G, Gramfort A, Michel V, Thirion B, Grisel O, Blondel M, Prettenhofer P, Weiss R, Dubourg V et al (2011) J Mach Learn Res 12:2825","journal-title":"J Mach Learn Res"},{"key":"400_CR76","first-page":"128","volume":"375","author":"T Heskes","year":"1997","unstructured":"Heskes T, Wiegerinck W, Kappen H (1997) Prog Neural Process 375:128\u2013135","journal-title":"Prog Neural Process"},{"key":"400_CR77","unstructured":"Kumar S, Srivastava A (2012) Proceedings on 18th ACM SIGKDD conference knowledgement discovery data mining"},{"key":"400_CR78","unstructured":"Nix DA, Weigend AS (1994) in Proceedings of 1994 ieee international conference on neural networks (ICNN\u201994), vol.\u00a01 (IEEE, 1994), vol.\u00a01, pp. 55\u201360"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-021-00400-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s10822-021-00400-x\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-021-00400-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,7,21]],"date-time":"2021-07-21T06:06:47Z","timestamp":1626847607000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s10822-021-00400-x"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,6,28]]},"references-count":78,"journal-issue":{"issue":"7","published-print":{"date-parts":[[2021,7]]}},"alternative-id":["400"],"URL":"https:\/\/doi.org\/10.1007\/s10822-021-00400-x","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,6,28]]},"assertion":[{"value":"25 February 2021","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"17 June 2021","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"28 June 2021","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}}]}}