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. |
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| 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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