DOI: 10.1016/s0169-409x(02)00008-x. Prediction of drug solubility from structure

Prediction of drug solubility from structure

10.1016/s0169-409x(02)00008-x

Crossref journal-article

Elsevier BV

Advanced Drug Delivery Reviews (78)

Bibliography

Jorgensen, W. L., & Duffy, E. M. (2002). Prediction of drug solubility from structure. Advanced Drug Delivery Reviews, 54(3), 355â366.

Authors 2

William L. Jorgensen (first)
Erin M. Duffy (additional)

References 40 Referenced 723

10.1021/ci970100x / J. Chem. Inf. Comput. Sci. / Aqueous solubility prediction of drugs based on molecular topology and neural network modeling by Huuskonen (1998)
10.1016/S0960-894X(00)00172-4 / Bioorg. Med. Chem. Lett. / Prediction of drug solubility from Monte Carlo simulations by Jorgensen (2000)
{'key': '10.1016/S0169-409X(02)00008-X_BIB3', 'first-page': '102', 'article-title': 'Prediction of aqueous solubility in drug design', 'volume': '3', 'author': 'Taskinen', 'year': '2000', 'journal-title': 'Curr. Opin. Drug Discov. Dev.'} / Curr. Opin. Drug Discov. Dev. / Prediction of aqueous solubility in drug design by Taskinen (2000)
{'key': '10.1016/S0169-409X(02)00008-X_BIB4', 'first-page': '311', 'article-title': 'Estimation of aqueous solubility in drug design', 'volume': '4', 'author': 'Huuskonen', 'year': '2001', 'journal-title': 'Comb. Chem. HTS'} / Comb. Chem. HTS / Estimation of aqueous solubility in drug design by Huuskonen (2001)
10.1002/cite.330370802 / Chem. Ing. Tech. / Eine einfache korrelation zwischen wasserloslichkeit und strukture von kohlenwasserstoffen und halogenkohlenwasserstoffen by Irmann (1965)
10.1021/jo01265a071 / J. Org. Chem. / Linear free energy relationship between partition coefficients and the aqueous solubility of organic liquids by Hansch (1968)
10.1002/jps.2600690814 / J. Pharm. Sci. / Solubility and partitioning. I. Solubility of nonelectrolytes in water by Yalkowsky (1980)
10.1002/1520-6017(200102)90:2<234::AID-JPS14>3.0.CO;2-V / J. Pharm. Sci. / Estimation of the aqueous solubility I. Application to organic nonelectrolytes by Jain (2001)
{'key': '10.1016/S0169-409X(02)00008-X_BIB9', 'series-title': 'Exploring QSAR—Fundamentals and Applications in Chemistry and Biology', 'author': 'Hansch', 'year': '1995'} / Exploring QSAR—Fundamentals and Applications in Chemistry and Biology by Hansch (1995)
{'key': '10.1016/S0169-409X(02)00008-X_BIB10', 'series-title': 'Octanol–Water Partition Coefficients: Fundamentals and Physical Chemistry', 'author': 'Sangster', 'year': '1997'} / Octanol–Water Partition Coefficients: Fundamentals and Physical Chemistry by Sangster (1997)
10.2174/0929867305666220319102516 / Curr. Med. Chem. / Octanol–water partition: searching for predictive models by Buchwald (1998)
10.1021/ja993663t / J. Am. Chem. Soc. / Prediction of properties from simulations: free energies of solvation in hexadecane, octanol, and water by Duffy (2000)
10.1107/S0108768100004584 / Acta Cryst. Sect. B: Struct. Sci. / A test of crystal structure prediction of small organic molecules by Lommerse (2000)
10.1007/BF02174470 / Perspect. Drug Discov. Des. / Free energies of hydration for organic molecules from Monte Carlo simulations by Jorgensen (1995)
10.1016/0045-6535(89)90459-1 / Chemosphere / Evaluation of the procedures for the measurement of water solubility and n-octanol/water partition coefficients of chemicals. Results of a ring test in Japan by Kishi (1989)
10.1016/0045-6535(95)00026-5 / Chemosphere / AQUAFAC 3: aqueous functional group activity coefficients; application to the estimate of aqueous solubility by Myrdal (1995)
10.1021/ci980022t / J. Chem. Inf. Comput. Sci. / QSPR studies on vapor pressure, aqueous solubility, and the prediction of water–air partition coefficients by Katritzky (1998)
10.1021/ci960020d / J. Chem. Inf. Comput. Sci. / Modeling purines and pyrimidines with the linear combination of connectivity indices—molecular connectivity LCCI-MC methodology by Pogliani (1996)
10.1016/0048-9697(91)90214-Y / Sci. Total Environ. / Data base of aqueous solubility for organic nonelectrolytes by Dannenfelser (1991)
10.1021/ci9901338 / J. Chem. Inf. Comput. Sci. / Estimation of aqueous solubility for a diverse set of organic compounds based on molecular topology by Huuskonen (2000)
10.1007/978-1-4612-2662-8_1 / Rev. Environ. Contam. Toxicol. / The SCS/ARS/CES pesticide properties database for environmental decision-making. II. Additional compounds by Augustijn-Beckers (1994)
10.1016/0045-6535(95)00084-L / Chemosphere / Group contribution methods to estimate water solubility of organic chemicals by Kühne (1995)
10.1021/ci000152d / J. Chem. Inf. Comput. Sci. / Estimation of aqueous solubility of organic molecules by the group contribution approach by Klopman (2001)
{'key': '10.1016/S0169-409X(02)00008-X_BIB24', 'first-page': '439', 'article-title': 'Electrotopological state indices for atom types: a novel combination of electronic, topological, and valence state information', 'volume': '41', 'author': 'Hall', 'year': '2001', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. / Electrotopological state indices for atom types: a novel combination of electronic, topological, and valence state information by Hall (2001)
{'key': '10.1016/S0169-409X(02)00008-X_BIB25', 'series-title': 'JMP Version 3', 'year': '1995'} / JMP Version 3 (1995)
{'key': '10.1016/S0169-409X(02)00008-X_BIB26', 'series-title': 'QikFit Version 1.0', 'year': '2001'} / QikFit Version 1.0 (2001)
10.1021/ci9501507 / J. Chem. Inf. Comput. Sci. / Prediction of aqueous solubility for a diverse set of heteroatom-containing organic compounds using a quantitative structure–property relationship by Sutter (1996)
10.1021/ci970117f / J. Chem. Inf. Comput. Sci. / Prediction of aqueous solubility of organic compounds from molecular structure by Mitchell (1998)
N.R. McElroy, P.C. Jurs, Prediction of aqueous solubility of heteroatom-containing organic compounds from molecular structure, J. Chem. Inf. Comput. Sci. (2001) 1237–1247. (10.1021/ci010035y)
10.1021/ci9700438 / J. Chem. Inf. Comput. Sci. / Correlation of the aqueous solubility of hydrocarbons and halogenated hydrocarbons with molecular structure by Huibers (1998)
10.1021/js9901007 / J. Pharm. Sci. / The correlation and prediction of the solubility of compounds in water using an amended solvation energy relationship by Abraham (1999)
10.1023/A:1008715521862 / Perspect. Drug Discov. Des. / Estimating log P with atom/fragments and water solubility with log P by Meylan (2000)
10.1021/ci980339t / J. Chem. Inf. Comput. Sci. / Estimation of molecular linear free energy relation descriptors using a group contribution approach by Platts (1999)
{'key': '10.1016/S0169-409X(02)00008-X_BIB34', 'series-title': 'QikProp, Version 1.6', 'year': '2001'} / QikProp, Version 1.6 (2001)
{'key': '10.1016/S0169-409X(02)00008-X_BIB35', 'series-title': 'SciFinder', 'year': '2000'} / SciFinder (2000)
10.1021/jp980314x / J. Phys. Chem. B / A QM/MM method based on CM1A charges: applications to solvent effects on organic equilibria and reactions by Kaminski (1998)
10.1002/(SICI)1096-987X(199604)17:5/6<695::AID-JCC8>3.0.CO;2-P / J. Comput. Chem. / Molecular mechanics (MM4) calculations on conjugated hydrocarbons by Nevins (1996)
10.1021/ci010323u / J. Chem. Inf. Comput. Sci. / A fuzzy ARTMAP based on quantitative structure-property relationships (QSPRs) for predicting aqueous solubility of organic compounds by Yaffe (2001)
10.1021/ci000392t / J. Chem. Inf. Comput. Sci. / Estimation of aqueous solubility of chemical compounds using E-state indices by Tetko (2001)
10.1021/ci010289j / J. Chem. Inf. Comput. Sci. / Development of quantitative structure-property relationship models for early ADME evaluation in drug discovery. 1. Aqueous solubility by Liu (2001)

Dates

Type	When
Created	23 years, 1 month ago (July 25, 2002, 3:19 a.m.)
Deposited	2 years, 4 months ago (April 4, 2023, 5:06 p.m.)
Indexed	46 minutes ago (Aug. 27, 2025, 3:11 a.m.)
Issued	23 years, 5 months ago (March 1, 2002)
Published	23 years, 5 months ago (March 1, 2002)
Published Print	23 years, 5 months ago (March 1, 2002)

Funders 0

None

BibTeX

@article{Jorgensen_2002, title={Prediction of drug solubility from structure}, volume={54}, ISSN={0169-409X}, url={http://dx.doi.org/10.1016/s0169-409x(02)00008-x}, DOI={10.1016/s0169-409x(02)00008-x}, number={3}, journal={Advanced Drug Delivery Reviews}, publisher={Elsevier BV}, author={Jorgensen, William L. and Duffy, Erin M.}, year={2002}, month=mar, pages={355–366} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        27
      ]
    ],
    "date-time": "2025-08-27T07:11:12Z",
    "timestamp": 1756278672940
  },
  "reference-count": 40,
  "publisher": "Elsevier BV",
  "issue": "3",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2002,
            3,
            1
          ]
        ],
        "date-time": "2002-03-01T00:00:00Z",
        "timestamp": 1014940800000
      },
      "content-version": "tdm",
      "delay-in-days": 0,
      "URL": "https://www.elsevier.com/tdm/userlicense/1.0/"
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2002,
        3
      ]
    ]
  },
  "DOI": "10.1016/s0169-409x(02)00008-x",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        25
      ]
    ],
    "date-time": "2002-07-25T07:19:07Z",
    "timestamp": 1027581547000
  },
  "page": "355-366",
  "source": "Crossref",
  "is-referenced-by-count": 723,
  "title": "Prediction of drug solubility from structure",
  "prefix": "10.1016",
  "volume": "54",
  "author": [
    {
      "given": "William L.",
      "family": "Jorgensen",
      "sequence": "first",
      "affiliation": []
    },
    {
      "given": "Erin M.",
      "family": "Duffy",
      "sequence": "additional",
      "affiliation": []
    }
  ],
  "member": "78",
  "reference": [
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB1",
      "doi-asserted-by": "crossref",
      "first-page": "450",
      "DOI": "10.1021/ci970100x",
      "article-title": "Aqueous solubility prediction of drugs based on molecular topology and neural network modeling",
      "volume": "38",
      "author": "Huuskonen",
      "year": "1998",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB2",
      "doi-asserted-by": "crossref",
      "first-page": "1155",
      "DOI": "10.1016/S0960-894X(00)00172-4",
      "article-title": "Prediction of drug solubility from Monte Carlo simulations",
      "volume": "10",
      "author": "Jorgensen",
      "year": "2000",
      "journal-title": "Bioorg. Med. Chem. Lett."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB3",
      "first-page": "102",
      "article-title": "Prediction of aqueous solubility in drug design",
      "volume": "3",
      "author": "Taskinen",
      "year": "2000",
      "journal-title": "Curr. Opin. Drug Discov. Dev."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB4",
      "first-page": "311",
      "article-title": "Estimation of aqueous solubility in drug design",
      "volume": "4",
      "author": "Huuskonen",
      "year": "2001",
      "journal-title": "Comb. Chem. HTS"
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB5",
      "doi-asserted-by": "crossref",
      "first-page": "789",
      "DOI": "10.1002/cite.330370802",
      "article-title": "Eine einfache korrelation zwischen wasserloslichkeit und strukture von kohlenwasserstoffen und halogenkohlenwasserstoffen",
      "volume": "37",
      "author": "Irmann",
      "year": "1965",
      "journal-title": "Chem. Ing. Tech."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB6",
      "doi-asserted-by": "crossref",
      "first-page": "347",
      "DOI": "10.1021/jo01265a071",
      "article-title": "Linear free energy relationship between partition coefficients and the aqueous solubility of organic liquids",
      "volume": "33",
      "author": "Hansch",
      "year": "1968",
      "journal-title": "J. Org. Chem."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB7",
      "doi-asserted-by": "crossref",
      "first-page": "912",
      "DOI": "10.1002/jps.2600690814",
      "article-title": "Solubility and partitioning. I. Solubility of nonelectrolytes in water",
      "volume": "69",
      "author": "Yalkowsky",
      "year": "1980",
      "journal-title": "J. Pharm. Sci."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB8",
      "doi-asserted-by": "crossref",
      "first-page": "234",
      "DOI": "10.1002/1520-6017(200102)90:2<234::AID-JPS14>3.0.CO;2-V",
      "article-title": "Estimation of the aqueous solubility I. Application to organic nonelectrolytes",
      "volume": "90",
      "author": "Jain",
      "year": "2001",
      "journal-title": "J. Pharm. Sci."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB9",
      "series-title": "Exploring QSAR\u2014Fundamentals and Applications in Chemistry and Biology",
      "author": "Hansch",
      "year": "1995"
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB10",
      "series-title": "Octanol\u2013Water Partition Coefficients: Fundamentals and Physical Chemistry",
      "author": "Sangster",
      "year": "1997"
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB11",
      "doi-asserted-by": "crossref",
      "first-page": "353",
      "DOI": "10.2174/0929867305666220319102516",
      "article-title": "Octanol\u2013water partition: searching for predictive models",
      "volume": "5",
      "author": "Buchwald",
      "year": "1998",
      "journal-title": "Curr. Med. Chem."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB12",
      "doi-asserted-by": "crossref",
      "first-page": "2878",
      "DOI": "10.1021/ja993663t",
      "article-title": "Prediction of properties from simulations: free energies of solvation in hexadecane, octanol, and water",
      "volume": "122",
      "author": "Duffy",
      "year": "2000",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB13",
      "doi-asserted-by": "crossref",
      "first-page": "697",
      "DOI": "10.1107/S0108768100004584",
      "article-title": "A test of crystal structure prediction of small organic molecules",
      "volume": "B56",
      "author": "Lommerse",
      "year": "2000",
      "journal-title": "Acta Cryst. Sect. B: Struct. Sci."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB14",
      "doi-asserted-by": "crossref",
      "first-page": "123",
      "DOI": "10.1007/BF02174470",
      "article-title": "Free energies of hydration for organic molecules from Monte Carlo simulations",
      "volume": "3",
      "author": "Jorgensen",
      "year": "1995",
      "journal-title": "Perspect. Drug Discov. Des."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB15",
      "doi-asserted-by": "crossref",
      "first-page": "1749",
      "DOI": "10.1016/0045-6535(89)90459-1",
      "article-title": "Evaluation of the procedures for the measurement of water solubility and n-octanol/water partition coefficients of chemicals. Results of a ring test in Japan",
      "volume": "18",
      "author": "Kishi",
      "year": "1989",
      "journal-title": "Chemosphere"
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB16",
      "doi-asserted-by": "crossref",
      "first-page": "1619",
      "DOI": "10.1016/0045-6535(95)00026-5",
      "article-title": "AQUAFAC 3: aqueous functional group activity coefficients; application to the estimate of aqueous solubility",
      "volume": "30",
      "author": "Myrdal",
      "year": "1995",
      "journal-title": "Chemosphere"
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB17",
      "doi-asserted-by": "crossref",
      "first-page": "720",
      "DOI": "10.1021/ci980022t",
      "article-title": "QSPR studies on vapor pressure, aqueous solubility, and the prediction of water\u2013air partition coefficients",
      "volume": "38",
      "author": "Katritzky",
      "year": "1998",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB18",
      "doi-asserted-by": "crossref",
      "first-page": "1082",
      "DOI": "10.1021/ci960020d",
      "article-title": "Modeling purines and pyrimidines with the linear combination of connectivity indices\u2014molecular connectivity LCCI-MC methodology",
      "volume": "36",
      "author": "Pogliani",
      "year": "1996",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB19",
      "doi-asserted-by": "crossref",
      "first-page": "625",
      "DOI": "10.1016/0048-9697(91)90214-Y",
      "article-title": "Data base of aqueous solubility for organic nonelectrolytes",
      "volume": "109\u2013110",
      "author": "Dannenfelser",
      "year": "1991",
      "journal-title": "Sci. Total Environ."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB20",
      "doi-asserted-by": "crossref",
      "first-page": "773",
      "DOI": "10.1021/ci9901338",
      "article-title": "Estimation of aqueous solubility for a diverse set of organic compounds based on molecular topology",
      "volume": "40",
      "author": "Huuskonen",
      "year": "2000",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB21",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1007/978-1-4612-2662-8_1",
      "article-title": "The SCS/ARS/CES pesticide properties database for environmental decision-making. II. Additional compounds",
      "volume": "137",
      "author": "Augustijn-Beckers",
      "year": "1994",
      "journal-title": "Rev. Environ. Contam. Toxicol."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB22",
      "doi-asserted-by": "crossref",
      "first-page": "2061",
      "DOI": "10.1016/0045-6535(95)00084-L",
      "article-title": "Group contribution methods to estimate water solubility of organic chemicals",
      "volume": "30",
      "author": "K\u00fchne",
      "year": "1995",
      "journal-title": "Chemosphere"
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB23",
      "doi-asserted-by": "crossref",
      "first-page": "439",
      "DOI": "10.1021/ci000152d",
      "article-title": "Estimation of aqueous solubility of organic molecules by the group contribution approach",
      "volume": "41",
      "author": "Klopman",
      "year": "2001",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB24",
      "first-page": "439",
      "article-title": "Electrotopological state indices for atom types: a novel combination of electronic, topological, and valence state information",
      "volume": "41",
      "author": "Hall",
      "year": "2001",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB25",
      "series-title": "JMP Version 3",
      "year": "1995"
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB26",
      "series-title": "QikFit Version 1.0",
      "year": "2001"
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB27",
      "doi-asserted-by": "crossref",
      "first-page": "100",
      "DOI": "10.1021/ci9501507",
      "article-title": "Prediction of aqueous solubility for a diverse set of heteroatom-containing organic compounds using a quantitative structure\u2013property relationship",
      "volume": "36",
      "author": "Sutter",
      "year": "1996",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB28",
      "doi-asserted-by": "crossref",
      "first-page": "489",
      "DOI": "10.1021/ci970117f",
      "article-title": "Prediction of aqueous solubility of organic compounds from molecular structure",
      "volume": "38",
      "author": "Mitchell",
      "year": "1998",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB29",
      "doi-asserted-by": "crossref",
      "unstructured": "N.R. McElroy, P.C. Jurs, Prediction of aqueous solubility of heteroatom-containing organic compounds from molecular structure, J. Chem. Inf. Comput. Sci. (2001) 1237\u20131247.",
      "DOI": "10.1021/ci010035y"
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB30",
      "doi-asserted-by": "crossref",
      "first-page": "283",
      "DOI": "10.1021/ci9700438",
      "article-title": "Correlation of the aqueous solubility of hydrocarbons and halogenated hydrocarbons with molecular structure",
      "volume": "38",
      "author": "Huibers",
      "year": "1998",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB31",
      "doi-asserted-by": "crossref",
      "first-page": "868",
      "DOI": "10.1021/js9901007",
      "article-title": "The correlation and prediction of the solubility of compounds in water using an amended solvation energy relationship",
      "volume": "89",
      "author": "Abraham",
      "year": "1999",
      "journal-title": "J. Pharm. Sci."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB32",
      "doi-asserted-by": "crossref",
      "first-page": "67",
      "DOI": "10.1023/A:1008715521862",
      "article-title": "Estimating log P with atom/fragments and water solubility with log P",
      "volume": "19",
      "author": "Meylan",
      "year": "2000",
      "journal-title": "Perspect. Drug Discov. Des."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB33",
      "doi-asserted-by": "crossref",
      "first-page": "835",
      "DOI": "10.1021/ci980339t",
      "article-title": "Estimation of molecular linear free energy relation descriptors using a group contribution approach",
      "volume": "39",
      "author": "Platts",
      "year": "1999",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB34",
      "series-title": "QikProp, Version 1.6",
      "year": "2001"
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB35",
      "series-title": "SciFinder",
      "year": "2000"
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB36",
      "doi-asserted-by": "crossref",
      "first-page": "1787",
      "DOI": "10.1021/jp980314x",
      "article-title": "A QM/MM method based on CM1A charges: applications to solvent effects on organic equilibria and reactions",
      "volume": "102",
      "author": "Kaminski",
      "year": "1998",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB37",
      "doi-asserted-by": "crossref",
      "first-page": "695",
      "DOI": "10.1002/(SICI)1096-987X(199604)17:5/6<695::AID-JCC8>3.0.CO;2-P",
      "article-title": "Molecular mechanics (MM4) calculations on conjugated hydrocarbons",
      "volume": "17",
      "author": "Nevins",
      "year": "1996",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB38",
      "doi-asserted-by": "crossref",
      "first-page": "1177",
      "DOI": "10.1021/ci010323u",
      "article-title": "A fuzzy ARTMAP based on quantitative structure-property relationships (QSPRs) for predicting aqueous solubility of organic compounds",
      "volume": "41",
      "author": "Yaffe",
      "year": "2001",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB39",
      "doi-asserted-by": "crossref",
      "first-page": "1488",
      "DOI": "10.1021/ci000392t",
      "article-title": "Estimation of aqueous solubility of chemical compounds using E-state indices",
      "volume": "41",
      "author": "Tetko",
      "year": "2001",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "10.1016/S0169-409X(02)00008-X_BIB40",
      "doi-asserted-by": "crossref",
      "first-page": "1633",
      "DOI": "10.1021/ci010289j",
      "article-title": "Development of quantitative structure-property relationship models for early ADME evaluation in drug discovery. 1. Aqueous solubility",
      "volume": "41",
      "author": "Liu",
      "year": "2001",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    }
  ],
  "container-title": "Advanced Drug Delivery Reviews",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://api.elsevier.com/content/article/PII:S0169409X0200008X?httpAccept=text/xml",
      "content-type": "text/xml",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://api.elsevier.com/content/article/PII:S0169409X0200008X?httpAccept=text/plain",
      "content-type": "text/plain",
      "content-version": "vor",
      "intended-application": "text-mining"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        4,
        4
      ]
    ],
    "date-time": "2023-04-04T21:06:24Z",
    "timestamp": 1680642384000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://linkinghub.elsevier.com/retrieve/pii/S0169409X0200008X"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2002,
        3
      ]
    ]
  },
  "references-count": 40,
  "journal-issue": {
    "issue": "3",
    "published-print": {
      "date-parts": [
        [
          2002,
          3
        ]
      ]
    }
  },
  "alternative-id": [
    "S0169409X0200008X"
  ],
  "URL": "http://dx.doi.org/10.1016/S0169-409X(02)00008-X",
  "relation": {},
  "ISSN": [
    "0169-409X"
  ],
  "subject": [],
  "container-title-short": "Advanced Drug Delivery Reviews",
  "published": {
    "date-parts": [
      [
        2002,
        3
      ]
    ]
  }
}