{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,28]],"date-time":"2026-01-28T05:54:36Z","timestamp":1769579676854,"version":"3.49.0"},"reference-count":28,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2018,12,1]],"date-time":"2018-12-01T00:00:00Z","timestamp":1543622400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Cheminform"],"published-print":{"date-parts":[[2018,12]]},"DOI":"10.1186\/s13321-018-0316-5","type":"journal-article","created":{"date-parts":[[2018,12,14]],"date-time":"2018-12-14T07:00:14Z","timestamp":1544770814000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":42,"title":["JPlogP: an improved logP predictor trained using predicted data"],"prefix":"10.1186","volume":"10","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6606-1920","authenticated-orcid":false,"given":"Jeffrey","family":"Plante","sequence":"first","affiliation":[]},{"given":"Stephane","family":"Werner","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2018,12,14]]},"reference":[{"issue":"5","key":"316_CR1","doi-asserted-by":"publisher","first-page":"711","DOI":"10.1002\/ajim.4700230505","volume":"23","author":"RH Guy","year":"1993","unstructured":"Guy RH, Potts RO (1993) Penetration of industrial chemicals across the skin: a predictive model. Am J Ind Med 23(5):711\u2013719","journal-title":"Am J Ind Med"},{"key":"316_CR2","first-page":"82","volume":"5","author":"C Lipinski","year":"2002","unstructured":"Lipinski C (2002) Poor aqueous solubility\u2014an industry wide problem in drug discovery. Am Pharm Rev 5:82\u201385","journal-title":"Am Pharm Rev"},{"issue":"2","key":"316_CR3","doi-asserted-by":"publisher","first-page":"354","DOI":"10.1021\/ci000338c","volume":"41","author":"Y Ran","year":"2001","unstructured":"Ran Y, Yalkowsky SH (2001) Prediction of drug solubility by the general solubility equation (GSE). J Chem Inf Comput Sci 41(2):354\u2013357","journal-title":"J Chem Inf Comput Sci"},{"key":"316_CR4","doi-asserted-by":"publisher","first-page":"171","DOI":"10.1289\/ehp.8771171","volume":"71","author":"JM McKim","year":"1987","unstructured":"McKim JM, Bradbury SP, Niemi GJ (1987) Fish acute toxicity syndromes and their use in the QSAR approach to hazard assessment. Environ Health Perspect 71:171\u2013186","journal-title":"Environ Health Perspect"},{"key":"316_CR5","unstructured":"PhysProp Update. \n                    https:\/\/cbec.srcinc.com\/interkow\/pp1357.htm\n                    \n                  . Accessed 19 Dec 2017"},{"issue":"3","key":"316_CR6","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) Calculation of molecular lipophilicity: state-of-the-art and comparison of LogP methods on more than 96,000 compounds. J Pharm Sci 98(3):861\u2013893","journal-title":"J Pharm Sci"},{"issue":"1","key":"316_CR7","doi-asserted-by":"publisher","first-page":"21","DOI":"10.1016\/j.ejps.2012.10.019","volume":"48","author":"S Martel","year":"2013","unstructured":"Martel S, Gillerat F, Carosati E, Maiarelli D, Tetko IV, Mannhold R, Carrupt P-A (2013) Large, chemically diverse dataset of LogP measurements for benchmarking studies. Eur J Pharm Sci 48(1):21\u201329","journal-title":"Eur J Pharm Sci"},{"issue":"3","key":"316_CR8","doi-asserted-by":"publisher","first-page":"615","DOI":"10.1021\/ci960169p","volume":"37","author":"R Wang","year":"1997","unstructured":"Wang R, Fu Y, Lai L (1997) A new atom-additive method for calculating partition coefficients. J Chem Inf Comput Sci 37(3):615\u2013621","journal-title":"J Chem Inf Comput Sci"},{"issue":"6","key":"316_CR9","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) Computation of octanol\u2013water partition coefficients by guiding an additive model with knowledge. J Chem Inf Model 47(6):2140\u20132148","journal-title":"J Chem Inf Model"},{"issue":"1","key":"316_CR10","doi-asserted-by":"publisher","first-page":"80","DOI":"10.1002\/jcc.540090111","volume":"9","author":"AK Ghose","year":"1988","unstructured":"Ghose AK, Pritchett A, Crippen GM (1988) Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships 111: modeling hydrophobic interactions. J Comput Chem 9(1):80\u201390","journal-title":"J Comput Chem"},{"issue":"5","key":"316_CR11","doi-asserted-by":"publisher","first-page":"868","DOI":"10.1021\/ci990307l","volume":"39","author":"SA Wildman","year":"1999","unstructured":"Wildman SA, Crippen GM (1999) Prediction of physicochemical parameters by atomic contributions. J Chem Inf Comput Sci 39(5):868\u2013873","journal-title":"J Chem Inf Comput Sci"},{"issue":"5","key":"316_CR12","doi-asserted-by":"publisher","first-page":"1136","DOI":"10.1021\/ci025515j","volume":"42","author":"IV Tetko","year":"2002","unstructured":"Tetko IV, Tanchuk VY (2002) Application of associative neural networks for prediction of lipophilicity in ALOGPS 2.1 program. J Chem Inf Comput Sci 42(5):1136\u20131145","journal-title":"J Chem Inf Comput Sci"},{"issue":"1","key":"316_CR13","doi-asserted-by":"publisher","first-page":"19","DOI":"10.1023\/A:1008739110753","volume":"18","author":"AJ Leo","year":"2000","unstructured":"Leo AJ, Hoekman D (2000) Calculating Log P(Oct) with no missing fragments; the problem of estimating new interaction parameters. Perspect Drug Discov Des 18(1):19\u201338","journal-title":"Perspect Drug Discov Des"},{"issue":"4","key":"316_CR14","doi-asserted-by":"publisher","first-page":"1281","DOI":"10.1021\/cr00020a001","volume":"93","author":"AJ Leo","year":"1993","unstructured":"Leo AJ (1993) Calculating Log Poct from structures. Chem Rev 93(4):1281\u20131306","journal-title":"Chem Rev"},{"key":"316_CR15","doi-asserted-by":"publisher","first-page":"99","DOI":"10.1023\/A:1008719622770","volume":"19","author":"AA Petrauskas","year":"2000","unstructured":"Petrauskas AA, Kolovanov E (2000) ACD\/Log P method description. Perspect Drug Discov 19:99\u2013116","journal-title":"Perspect Drug Discov"},{"issue":"8","key":"316_CR16","doi-asserted-by":"publisher","first-page":"4015","DOI":"10.1021\/acs.jctc.6b00449","volume":"12","author":"CC Bannan","year":"2016","unstructured":"Bannan CC, Calabr\u00f3 G, Kyu DY, Mobley DL (2016) Calculating partition coefficients of small molecules in octanol\/water and cyclohexane\/water. J Chem Theory Comput 12(8):4015\u20134024","journal-title":"J Chem Theory Comput"},{"issue":"1","key":"316_CR17","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) Simple method of calculating octanol\/water partition coefficient. Chem Pharm Bull (Tokyo) 40(1):127\u2013130","journal-title":"Chem Pharm Bull (Tokyo)"},{"issue":"9\u201310","key":"316_CR18","doi-asserted-by":"publisher","first-page":"749","DOI":"10.1007\/s10822-005-9013-3","volume":"19","author":"IV Tetko","year":"2005","unstructured":"Tetko IV, Abagyan R, Oprea TI (2005) Surrogate data\u2014a secure way to share corporate data. J Comput Aided Mol Des 19(9\u201310):749\u2013764","journal-title":"J Comput Aided Mol Des"},{"key":"316_CR19","unstructured":"Hinton G, Vinyals O, Dean J (2015) Distilling the knowledge in a neural network. CsStat. arXiv: 150302531"},{"key":"316_CR20","unstructured":"NCI Database Download Page. \n                    https:\/\/cactus.nci.nih.gov\/download\/nci\/\n                    \n                  . Accessed 15 Jan 2018"},{"key":"316_CR21","unstructured":"KNIME\u2014Open for Innovation. \n                    https:\/\/www.knime.com\/\n                    \n                  . Accessed 21 Dec 2017"},{"key":"316_CR22","unstructured":"JAMA: Java Matrix Package. \n                    https:\/\/math.nist.gov\/javanumerics\/jama\/#Authors\n                    \n                  . Accessed 28 June 2018"},{"key":"316_CR23","doi-asserted-by":"publisher","DOI":"10.1002\/047145026X","volume-title":"Absorption and drug development: solubility, permeability, and charge state","author":"A Avdeef","year":"2003","unstructured":"Avdeef A (2003) Absorption and drug development: solubility, permeability, and charge state. Wiley, Hoboken"},{"key":"316_CR24","unstructured":"Benfenati E, Manganaro A, Gini GC (2013) VEGA-QSAR: AI inside a platform for predictive toxicology. In PAI@ AI* IA (pp. 21-28)"},{"key":"316_CR25","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1186\/s13321-017-0220-4","volume":"9","author":"EL Willighagen","year":"2017","unstructured":"Willighagen EL, Mayfield JW, Alvarsson J, Berg A, Carlsson L, Jeliazkova N, Kuhn S, Pluskal T, Rojas-Chert\u00f3 M, Spjuth O et al (2017) The chemistry development kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching. J Cheminformatics 9:33","journal-title":"J Cheminformatics"},{"key":"316_CR26","unstructured":"US EPA O. Download EPI Suite\u2122\u2014estimation program interface v4.11. \n                    https:\/\/www.epa.gov\/tsca-screening-tools\/download-epi-suitetm-estimation-program-interface-v411\n                    \n                  . Accessed 12 Jan 2018"},{"key":"316_CR27","unstructured":"Calculation of molecular properties and bioactivity score. \n                    http:\/\/www.molinspiration.com\/cgi-bin\/properties\n                    \n                  . Accessed 12 Jan 2018"},{"key":"316_CR28","unstructured":"Knime-Rdkit: the RDKit Nodes for the KNIME Analytics Platform; RDKit. \n                    https:\/\/github.com\/rdkit\/knime-rdkit\n                    \n                  . Accessed 12 Jan 2018"}],"container-title":["Journal of Cheminformatics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/s13321-018-0316-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1186\/s13321-018-0316-5\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/s13321-018-0316-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,12,13]],"date-time":"2019-12-13T19:04:50Z","timestamp":1576263890000},"score":1,"resource":{"primary":{"URL":"https:\/\/jcheminf.biomedcentral.com\/articles\/10.1186\/s13321-018-0316-5"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,12]]},"references-count":28,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2018,12]]}},"alternative-id":["316"],"URL":"https:\/\/doi.org\/10.1186\/s13321-018-0316-5","relation":{},"ISSN":["1758-2946"],"issn-type":[{"value":"1758-2946","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018,12]]},"assertion":[{"value":"15 August 2018","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"3 December 2018","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"14 December 2018","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}}],"article-number":"61"}}