DOI: 10.1021/ci034006u. Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method

Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method

10.1021/ci034006u

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Information and Computer Sciences (316)

Bibliography

Wegner, J. K., & Zell, A. (2003). Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method. Journal of Chemical Information and Computer Sciences, 43(3), 1077â1084.

Authors 2

Jörg K. Wegner (first)
Andreas Zell (additional)

References 48 Referenced 80

10.1021/ci010291a / J. Chem. Inf. Comput. Sci. by Yasri A. (2001)
10.1021/jm990472s / J. Med. Chem. by Hoffman B. T. (2000)
{'key': 'ci034006ub00003/ci034006ub00003_1', 'first-page': '704', 'volume': '39', 'author': 'Xue L.', 'year': '1999', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Xue L. (1999)
{'key': 'ci034006ub00004/ci034006ub00004_1', 'first-page': '809', 'volume': '40', 'author': 'Xue L.', 'year': '2000', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Xue L. (2000)
10.1021/ci0000777 / J. Chem. Inf. Comput. Sci. by Luçić B. (2001)
10.1021/ci9501047 / J. Chem. Inf. Comput. Sci. by Brown R. D. (1996)
10.1021/jm960290n / J. Med. Chem. by Patterson D. E. (1996)
{'key': 'ci034006ub00008/ci034006ub00008_1', 'first-page': '22', 'volume': '4', 'author': 'Agrafiotis D. K.', 'year': '1999', 'journal-title': 'Molecular Diversity'} / Molecular Diversity by Agrafiotis D. K. (1999)
{'key': 'ci034006ub00009/ci034006ub00009_1', 'first-page': '2313', 'volume': '40', 'author': 'Brown R. D.', 'year': '1997', 'journal-title': 'J. Med. Chem.'} / J. Med. Chem. by Brown R. D. (1997)
10.1021/ci960151e / J. Chem. Inf. Comput. Sci. by McGregor M. J. (1997)
10.1021/jm960352+ / J. Med. Chem. by Matter H (1997)
10.1021/ci980185h / J. Chem. Inf. Comput. Sci. by Matter H. (1999)
10.1021/ci9903049 / J. Chem. Inf. Comput. Sci. by Rusinko A. (1999)
Davies, S.; Russell, S. Np-completeness of searches for smallest possible feature sets.Proceedings of the 1994 AAAI Fall Symposium on Relevance;AAAI Press: New Orleans, 1994; pp 37−39.
10.1021/es60170a013 / Environ. Sci. Technol. by Banerjee S. (1980)
{'key': 'ci034006ub00016/ci034006ub00016_1', 'volume-title': 'Simulation neuronaler Netze', 'author': 'Zell A.', 'year': '1997'} / Simulation neuronaler Netze by Zell A. (1997)
10.1002/9783527613106 / Handbook of Molecular Descriptors by Todeschini R. (2000)
{'key': 'ci034006ub00018/ci034006ub00018_1', 'first-page': '777', 'volume': '40', 'author': 'Huuskonen J', 'year': '2000', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Huuskonen J (2000)
10.1021/ci970100x / J. Chem. Inf. Comput. Sci. by Huuskonen J. (1998)
{'key': 'ci034006ub00020/ci034006ub00020_1', 'first-page': '1493', 'volume': '41', 'author': 'Tetko I. V.', 'year': '2001', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Tetko I. V. (2001)
{'key': 'ci034006ub00021/ci034006ub00021_1', 'first-page': '434', 'volume': '43', 'author': 'Yan A.', 'year': '2003', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Yan A. (2003)
{'key': 'ci034006ub00022/ci034006ub00022_1', 'first-page': '1639', 'volume': '41', 'author': 'Liu R.', 'year': '2001', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Liu R. (2001)
10.1023/A:1012284411691 / J. Comput.-Aid. Mol. Des. by Livingstone D. J. (2001)
10.1021/ci00057a006 / J. Chem. Inf. Comput. Sci. by Weinenger D. (1988)
10.1021/ci00062a009 / J. Chem. Inf. Comput. Sci. by Weinenger D. (1989)
{'key': 'ci034006ub00029/ci034006ub00029_1', 'first-page': '621', 'volume': '37', 'author': 'Wang R.', 'year': '1997', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Wang R. (1997)
10.1023/A:1008763405023 / Perspectives Drug Discovery Design by Wang R. (2000)
10.1021/ci960343+ / J. Chem. Inf. Comput. Sci. by Gasteiger J. (1996)
{'key': 'ci034006ub00032/ci034006ub00032_1', 'volume-title': 'Chemical Computing Group Inc', 'author': 'Molecular Operating Environment', 'year': '2002'} / Chemical Computing Group Inc by Molecular Operating Environment (2002)
{'key': 'ci034006ub00033/ci034006ub00033_1', 'first-page': '1203', 'volume': '14', 'author': 'Gálvez J.', 'year': '1994', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Gálvez J. (1994)
{'key': 'ci034006ub00034/ci034006ub00034_1', 'first-page': '3184', 'volume': '3181', 'author': 'Gasteiger J.', 'year': '1978', 'journal-title': 'Tetrahedron Lett.'} / Tetrahedron Lett. by Gasteiger J. (1978)
{'key': 'ci034006ub00035/ci034006ub00035_1', 'first-page': '1017', 'volume': '36', 'author': 'Walters W. P.', 'year': '1996', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Walters W. P. (1996)
{'key': 'ci034006ub00036/ci034006ub00036_1', 'first-page': '1252', 'volume': '41', 'author': 'Stahura F. L.', 'year': '2001', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Stahura F. L. (2001)
{'key': 'ci034006ub00037/ci034006ub00037_1', 'volume-title': 'The Mathematical Theory of Communication', 'author': 'Shannon C. E.', 'year': '1963'} / The Mathematical Theory of Communication by Shannon C. E. (1963)
{'key': 'ci034006ub00038/ci034006ub00038_1', 'first-page': '580', 'volume': '37', 'author': 'Agrafiotis D. K', 'year': '1997', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Agrafiotis D. K (1997)
10.1021/ci0102867 / J. Chem. Inf. Comput. Sci. by Godden J. W. (2001)
10.1021/ci010243q / J. Chem. Inf. Comput. Sci. by Stahura F. L. (2002)
{'key': 'ci034006ub00041/ci034006ub00041_1', 'volume-title': 'MIT-Press:', 'author': 'Introduction', 'year': '1998'} / MIT-Press: by Introduction (1998)
10.1021/ci980332b / J. Chem. Inf. Comput. Sci. by Gillet V. J. (1999)
{'key': 'ci034006ub00043/ci034006ub00043_1', 'volume-title': 'Handbook of Combinatorial Optimization', 'volume': '4', 'author': 'Bomze I.', 'year': '1999'} / Handbook of Combinatorial Optimization by Bomze I. (1999)
10.1145/362342.362367 / Comm. ACM by Bron C. (1973)
10.1002/(SICI)1521-3838(199806)17:03<232::AID-QSAR232>3.0.CO;2-A / Quant. Struct.-Act. Relat. by Gardiner E. J. (1998)
{'key': 'ci034006ub00048/ci034006ub00048_1', 'volume-title': "Proc. Eng. Intelligent Systems '98 Conference", 'author': 'Alpaydm E.', 'year': '1998'} / Proc. Eng. Intelligent Systems '98 Conference by Alpaydm E. (1998)
10.1021/ci0202741 / J. Chem. Inf. Comput. Sci. by Manallack D. T. (2003)
{'key': 'ci034006ub00050/ci034006ub00050_1', 'first-page': '130', 'volume': '40', 'author': 'Moriguchi I.', 'year': '1992', 'journal-title': 'Chem. Pharm. Bull.'} / Chem. Pharm. Bull. by Moriguchi I. (1992)
10.1248/cpb.42.976 / Chem. Pharm. Bull. by Moriguchi I. (1994)
10.1002/qsar.19930120207 / Quant. Struct.-Act. Relat. by Rekker R. F. (1993)
10.1007/BF00125317 / Comput. Aided Mol. Des. by Suzuki T. (1990)

Dates

Type	When
Created	22 years, 2 months ago (May 27, 2003, 8:44 a.m.)
Deposited	3 years, 10 months ago (Oct. 17, 2021, 10:45 p.m.)
Indexed	2 months, 2 weeks ago (June 6, 2025, 5:08 a.m.)
Issued	22 years, 3 months ago (May 1, 2003)
Published	22 years, 3 months ago (May 1, 2003)
Published Online	22 years, 3 months ago (May 2, 2003)
Published Print	22 years, 3 months ago (May 1, 2003)

Funders 0

None

BibTeX

@article{Wegner_2003, title={Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method}, volume={43}, ISSN={0095-2338}, url={http://dx.doi.org/10.1021/ci034006u}, DOI={10.1021/ci034006u}, number={3}, journal={Journal of Chemical Information and Computer Sciences}, publisher={American Chemical Society (ACS)}, author={Wegner, Jörg K. and Zell, Andreas}, year={2003}, month=may, pages={1077–1084} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        6,
        6
      ]
    ],
    "date-time": "2025-06-06T09:08:28Z",
    "timestamp": 1749200908175
  },
  "reference-count": 48,
  "publisher": "American Chemical Society (ACS)",
  "issue": "3",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2003,
        5,
        1
      ]
    ]
  },
  "DOI": "10.1021/ci034006u",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2003,
        5,
        27
      ]
    ],
    "date-time": "2003-05-27T12:44:59Z",
    "timestamp": 1054039499000
  },
  "page": "1077-1084",
  "source": "Crossref",
  "is-referenced-by-count": 80,
  "title": "Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method",
  "prefix": "10.1021",
  "volume": "43",
  "author": [
    {
      "given": "J\u00f6rg K.",
      "family": "Wegner",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Zentrum f\u00fcr Bioinformatik T\u00fcbingen (ZBIT), Universit\u00e4t T\u00fcbingen, Sand 1, D-72076 T\u00fcbingen, Germany"
        }
      ]
    },
    {
      "given": "Andreas",
      "family": "Zell",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Zentrum f\u00fcr Bioinformatik T\u00fcbingen (ZBIT), Universit\u00e4t T\u00fcbingen, Sand 1, D-72076 T\u00fcbingen, Germany"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2003,
        5,
        2
      ]
    ]
  },
  "reference": [
    {
      "key": "ci034006ub00001/ci034006ub00001_1",
      "doi-asserted-by": "crossref",
      "first-page": "1227",
      "DOI": "10.1021/ci010291a",
      "volume": "41",
      "author": "Yasri A.",
      "year": "2001",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00002/ci034006ub00002_1",
      "doi-asserted-by": "crossref",
      "first-page": "4159",
      "DOI": "10.1021/jm990472s",
      "volume": "43",
      "author": "Hoffman B. T.",
      "year": "2000",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "ci034006ub00003/ci034006ub00003_1",
      "first-page": "704",
      "volume": "39",
      "author": "Xue L.",
      "year": "1999",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00004/ci034006ub00004_1",
      "first-page": "809",
      "volume": "40",
      "author": "Xue L.",
      "year": "2000",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00005/ci034006ub00005_1",
      "doi-asserted-by": "crossref",
      "first-page": "132",
      "DOI": "10.1021/ci0000777",
      "volume": "41",
      "author": "Lu\u00e7i\u0107 B.",
      "year": "2001",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00006/ci034006ub00006_1",
      "doi-asserted-by": "crossref",
      "first-page": "584",
      "DOI": "10.1021/ci9501047",
      "volume": "36",
      "author": "Brown R. D.",
      "year": "1996",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00007/ci034006ub00007_1",
      "doi-asserted-by": "crossref",
      "first-page": "3059",
      "DOI": "10.1021/jm960290n",
      "volume": "39",
      "author": "Patterson D. E.",
      "year": "1996",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "ci034006ub00008/ci034006ub00008_1",
      "first-page": "22",
      "volume": "4",
      "author": "Agrafiotis D. K.",
      "year": "1999",
      "journal-title": "Molecular Diversity"
    },
    {
      "key": "ci034006ub00009/ci034006ub00009_1",
      "first-page": "2313",
      "volume": "40",
      "author": "Brown R. D.",
      "year": "1997",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "ci034006ub00010/ci034006ub00010_1",
      "doi-asserted-by": "crossref",
      "first-page": "448",
      "DOI": "10.1021/ci960151e",
      "volume": "37",
      "author": "McGregor M. J.",
      "year": "1997",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00011/ci034006ub00011_1",
      "doi-asserted-by": "crossref",
      "first-page": "1229",
      "DOI": "10.1021/jm960352+",
      "volume": "40",
      "author": "Matter H",
      "year": "1997",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "ci034006ub00012/ci034006ub00012_1",
      "doi-asserted-by": "crossref",
      "first-page": "1225",
      "DOI": "10.1021/ci980185h",
      "volume": "39",
      "author": "Matter H.",
      "year": "1999",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00013/ci034006ub00013_1",
      "doi-asserted-by": "crossref",
      "first-page": "1026",
      "DOI": "10.1021/ci9903049",
      "volume": "39",
      "author": "Rusinko A.",
      "year": "1999",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00014/ci034006ub00014_1",
      "unstructured": "Davies, S.; Russell, S. Np-completeness of searches for smallest possible feature sets.Proceedings of the 1994 AAAI Fall Symposium on Relevance;AAAI Press:\u2009 New Orleans, 1994; pp 37\u221239."
    },
    {
      "key": "ci034006ub00015/ci034006ub00015_1",
      "doi-asserted-by": "crossref",
      "first-page": "1229",
      "DOI": "10.1021/es60170a013",
      "volume": "14",
      "author": "Banerjee S.",
      "year": "1980",
      "journal-title": "Environ. Sci. Technol."
    },
    {
      "key": "ci034006ub00016/ci034006ub00016_1",
      "volume-title": "Simulation neuronaler Netze",
      "author": "Zell A.",
      "year": "1997"
    },
    {
      "key": "ci034006ub00017/ci034006ub00017_1",
      "doi-asserted-by": "crossref",
      "DOI": "10.1002/9783527613106",
      "volume-title": "Handbook of Molecular Descriptors",
      "author": "Todeschini R.",
      "year": "2000"
    },
    {
      "key": "ci034006ub00018/ci034006ub00018_1",
      "first-page": "777",
      "volume": "40",
      "author": "Huuskonen J",
      "year": "2000",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00019/ci034006ub00019_1",
      "doi-asserted-by": "crossref",
      "first-page": "456",
      "DOI": "10.1021/ci970100x",
      "volume": "38",
      "author": "Huuskonen J.",
      "year": "1998",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00020/ci034006ub00020_1",
      "first-page": "1493",
      "volume": "41",
      "author": "Tetko I. V.",
      "year": "2001",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00021/ci034006ub00021_1",
      "first-page": "434",
      "volume": "43",
      "author": "Yan A.",
      "year": "2003",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00022/ci034006ub00022_1",
      "first-page": "1639",
      "volume": "41",
      "author": "Liu R.",
      "year": "2001",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00023/ci034006ub00023_1",
      "doi-asserted-by": "crossref",
      "first-page": "752",
      "DOI": "10.1023/A:1012284411691",
      "volume": "15",
      "author": "Livingstone D. J.",
      "year": "2001",
      "journal-title": "J. Comput.-Aid. Mol. Des."
    },
    {
      "key": "ci034006ub00024/ci034006ub00024_1",
      "doi-asserted-by": "crossref",
      "first-page": "36",
      "DOI": "10.1021/ci00057a006",
      "volume": "28",
      "author": "Weinenger D.",
      "year": "1988",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00025/ci034006ub00025_1",
      "doi-asserted-by": "crossref",
      "first-page": "101",
      "DOI": "10.1021/ci00062a009",
      "volume": "29",
      "author": "Weinenger D.",
      "year": "1989",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00029/ci034006ub00029_1",
      "first-page": "621",
      "volume": "37",
      "author": "Wang R.",
      "year": "1997",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00030/ci034006ub00030_1",
      "doi-asserted-by": "crossref",
      "first-page": "66",
      "DOI": "10.1023/A:1008763405023",
      "volume": "19",
      "author": "Wang R.",
      "year": "2000",
      "journal-title": "Perspectives Drug Discovery Design"
    },
    {
      "key": "ci034006ub00031/ci034006ub00031_1",
      "doi-asserted-by": "crossref",
      "first-page": "1037",
      "DOI": "10.1021/ci960343+",
      "volume": "36",
      "author": "Gasteiger J.",
      "year": "1996",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00032/ci034006ub00032_1",
      "volume-title": "Chemical Computing Group Inc",
      "author": "Molecular Operating Environment",
      "year": "2002"
    },
    {
      "key": "ci034006ub00033/ci034006ub00033_1",
      "first-page": "1203",
      "volume": "14",
      "author": "G\u00e1lvez J.",
      "year": "1994",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00034/ci034006ub00034_1",
      "first-page": "3184",
      "volume": "3181",
      "author": "Gasteiger J.",
      "year": "1978",
      "journal-title": "Tetrahedron Lett."
    },
    {
      "key": "ci034006ub00035/ci034006ub00035_1",
      "first-page": "1017",
      "volume": "36",
      "author": "Walters W. P.",
      "year": "1996",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00036/ci034006ub00036_1",
      "first-page": "1252",
      "volume": "41",
      "author": "Stahura F. L.",
      "year": "2001",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00037/ci034006ub00037_1",
      "volume-title": "The Mathematical Theory of Communication",
      "author": "Shannon C. E.",
      "year": "1963"
    },
    {
      "key": "ci034006ub00038/ci034006ub00038_1",
      "first-page": "580",
      "volume": "37",
      "author": "Agrafiotis D. K",
      "year": "1997",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00039/ci034006ub00039_1",
      "doi-asserted-by": "crossref",
      "first-page": "1066",
      "DOI": "10.1021/ci0102867",
      "volume": "41",
      "author": "Godden J. W.",
      "year": "2001",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00040/ci034006ub00040_1",
      "doi-asserted-by": "crossref",
      "first-page": "558",
      "DOI": "10.1021/ci010243q",
      "volume": "42",
      "author": "Stahura F. L.",
      "year": "2002",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00041/ci034006ub00041_1",
      "volume-title": "MIT-Press:",
      "author": "Introduction",
      "year": "1998"
    },
    {
      "key": "ci034006ub00042/ci034006ub00042_1",
      "doi-asserted-by": "crossref",
      "first-page": "177",
      "DOI": "10.1021/ci980332b",
      "volume": "39",
      "author": "Gillet V. J.",
      "year": "1999",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00043/ci034006ub00043_1",
      "volume-title": "Handbook of Combinatorial Optimization",
      "volume": "4",
      "author": "Bomze I.",
      "year": "1999"
    },
    {
      "key": "ci034006ub00044/ci034006ub00044_1",
      "doi-asserted-by": "crossref",
      "first-page": "577",
      "DOI": "10.1145/362342.362367",
      "volume": "16",
      "author": "Bron C.",
      "year": "1973",
      "journal-title": "Comm. ACM"
    },
    {
      "key": "ci034006ub00045/ci034006ub00045_1",
      "doi-asserted-by": "crossref",
      "first-page": "236",
      "DOI": "10.1002/(SICI)1521-3838(199806)17:03<232::AID-QSAR232>3.0.CO;2-A",
      "volume": "17",
      "author": "Gardiner E. J.",
      "year": "1998",
      "journal-title": "Quant. Struct.-Act. Relat."
    },
    {
      "key": "ci034006ub00048/ci034006ub00048_1",
      "volume-title": "Proc. Eng. Intelligent Systems '98 Conference",
      "author": "Alpaydm E.",
      "year": "1998"
    },
    {
      "key": "ci034006ub00049/ci034006ub00049_1",
      "doi-asserted-by": "crossref",
      "first-page": "679",
      "DOI": "10.1021/ci0202741",
      "volume": "43",
      "author": "Manallack D. T.",
      "year": "2003",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci034006ub00050/ci034006ub00050_1",
      "first-page": "130",
      "volume": "40",
      "author": "Moriguchi I.",
      "year": "1992",
      "journal-title": "Chem. Pharm. Bull."
    },
    {
      "key": "ci034006ub00051/ci034006ub00051_1",
      "doi-asserted-by": "crossref",
      "first-page": "978",
      "DOI": "10.1248/cpb.42.976",
      "volume": "42",
      "author": "Moriguchi I.",
      "year": "1994",
      "journal-title": "Chem. Pharm. Bull."
    },
    {
      "key": "ci034006ub00052/ci034006ub00052_1",
      "doi-asserted-by": "crossref",
      "first-page": "157",
      "DOI": "10.1002/qsar.19930120207",
      "volume": "12",
      "author": "Rekker R. F.",
      "year": "1993",
      "journal-title": "Quant. Struct.-Act. Relat."
    },
    {
      "key": "ci034006ub00053/ci034006ub00053_1",
      "doi-asserted-by": "crossref",
      "first-page": "198",
      "DOI": "10.1007/BF00125317",
      "volume": "4",
      "author": "Suzuki T.",
      "year": "1990",
      "journal-title": "Comput. Aided Mol. Des."
    }
  ],
  "container-title": "Journal of Chemical Information and Computer Sciences",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/ci034006u",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2021,
        10,
        18
      ]
    ],
    "date-time": "2021-10-18T02:45:59Z",
    "timestamp": 1634525159000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/ci034006u"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2003,
        5,
        1
      ]
    ]
  },
  "references-count": 48,
  "journal-issue": {
    "issue": "3",
    "published-print": {
      "date-parts": [
        [
          2003,
          5,
          1
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/ci034006u"
  ],
  "URL": "http://dx.doi.org/10.1021/ci034006u",
  "relation": {},
  "ISSN": [
    "0095-2338"
  ],
  "subject": [],
  "container-title-short": "J. Chem. Inf. Comput. Sci.",
  "published": {
    "date-parts": [
      [
        2003,
        5,
        1
      ]
    ]
  }
}