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Open-source QSAR models for pKa prediction using multiple machine learning approaches.

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Title: Open-source QSAR models for pKa prediction using multiple machine learning approaches.
Authors: Mansouri K; Integrated Laboratory Systems, Inc., P.O. Box 13501, Research Triangle Park, NC, 27709, USA. kmansouri@ils-inc.com., Cariello NF; Integrated Laboratory Systems, Inc., P.O. Box 13501, Research Triangle Park, NC, 27709, USA., Korotcov A; Science Data Software LLC, 14914 Bradwill Court, Rockville, MD, 20850, USA., Tkachenko V; Science Data Software LLC, 14914 Bradwill Court, Rockville, MD, 20850, USA., Grulke CM; National Center for Computational Toxicology, U.S. Environmental Protection Agency, 109 T.W. Alexander Dr., Mail Code D143-02, Research Triangle Park, NC, 27709, USA., Sprankle CS; Integrated Laboratory Systems, Inc., P.O. Box 13501, Research Triangle Park, NC, 27709, USA., Allen D; Integrated Laboratory Systems, Inc., P.O. Box 13501, Research Triangle Park, NC, 27709, USA., Casey WM; National Institute of Environmental Health Sciences, P.O. Box 12233, Mail Stop K2-16, Research Triangle Park, NC, 27709, USA., Kleinstreuer NC; National Institute of Environmental Health Sciences, P.O. Box 12233, Mail Stop K2-16, Research Triangle Park, NC, 27709, USA., Williams AJ; National Center for Computational Toxicology, U.S. Environmental Protection Agency, 109 T.W. Alexander Dr., Mail Code D143-02, Research Triangle Park, NC, 27709, USA.
Source: Journal of cheminformatics [J Cheminform] 2019 Sep 18; Vol. 11 (1), pp. 60. Date of Electronic Publication: 2019 Sep 18.
Publication Type: Journal Article
Journal Info: Publisher: BioMed Central Country of Publication: England NLM ID: 101516718 Publication Model: Electronic Cited Medium: Print ISSN: 1758-2946 (Print) Linking ISSN: 17582946 NLM ISO Abbreviation: J Cheminform Subsets: PubMed not MEDLINE
Database: MEDLINE Ultimate
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  Data: Open-source QSAR models for pKa prediction using multiple machine learning approaches.
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  Data: <searchLink fieldCode="AU" term="%22Mansouri+K%22">Mansouri K</searchLink>; Integrated Laboratory Systems, Inc., P.O. Box 13501, Research Triangle Park, NC, 27709, USA. kmansouri@ils-inc.com.<br /><searchLink fieldCode="AU" term="%22Cariello+NF%22">Cariello NF</searchLink>; Integrated Laboratory Systems, Inc., P.O. Box 13501, Research Triangle Park, NC, 27709, USA.<br /><searchLink fieldCode="AU" term="%22Korotcov+A%22">Korotcov A</searchLink>; Science Data Software LLC, 14914 Bradwill Court, Rockville, MD, 20850, USA.<br /><searchLink fieldCode="AU" term="%22Tkachenko+V%22">Tkachenko V</searchLink>; Science Data Software LLC, 14914 Bradwill Court, Rockville, MD, 20850, USA.<br /><searchLink fieldCode="AU" term="%22Grulke+CM%22">Grulke CM</searchLink>; National Center for Computational Toxicology, U.S. Environmental Protection Agency, 109 T.W. Alexander Dr., Mail Code D143-02, Research Triangle Park, NC, 27709, USA.<br /><searchLink fieldCode="AU" term="%22Sprankle+CS%22">Sprankle CS</searchLink>; Integrated Laboratory Systems, Inc., P.O. Box 13501, Research Triangle Park, NC, 27709, USA.<br /><searchLink fieldCode="AU" term="%22Allen+D%22">Allen D</searchLink>; Integrated Laboratory Systems, Inc., P.O. Box 13501, Research Triangle Park, NC, 27709, USA.<br /><searchLink fieldCode="AU" term="%22Casey+WM%22">Casey WM</searchLink>; National Institute of Environmental Health Sciences, P.O. Box 12233, Mail Stop K2-16, Research Triangle Park, NC, 27709, USA.<br /><searchLink fieldCode="AU" term="%22Kleinstreuer+NC%22">Kleinstreuer NC</searchLink>; National Institute of Environmental Health Sciences, P.O. Box 12233, Mail Stop K2-16, Research Triangle Park, NC, 27709, USA.<br /><searchLink fieldCode="AU" term="%22Williams+AJ%22">Williams AJ</searchLink>; National Center for Computational Toxicology, U.S. Environmental Protection Agency, 109 T.W. Alexander Dr., Mail Code D143-02, Research Triangle Park, NC, 27709, USA.
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  Data: <searchLink fieldCode="JN" term="%22101516718%22">Journal of cheminformatics</searchLink> [J Cheminform] 2019 Sep 18; Vol. 11 (1), pp. 60. <i>Date of Electronic Publication: </i>2019 Sep 18.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22BioMed+Central%22">BioMed Central </searchLink><i>Country of Publication: </i>England <i>NLM ID: </i>101516718 <i>Publication Model: </i>Electronic <i>Cited Medium: </i>Print <i>ISSN: </i>1758-2946 (Print) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2217582946%22">17582946 </searchLink><i>NLM ISO Abbreviation: </i>J Cheminform <i>Subsets: </i>PubMed not MEDLINE
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        Value: 10.1186/s13321-019-0384-1
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        Text: English
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              Text: 2019 Sep 18
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