DOI: 10.1021/ci010132r. Reoptimization of MDL Keys for Use in Drug Discovery

Reoptimization of MDL Keys for Use in Drug Discovery

10.1021/ci010132r

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Information and Computer Sciences (316)

Bibliography

Durant, J. L., Leland, B. A., Henry, D. R., & Nourse, J. G. (2002). Reoptimization of MDL Keys for Use in Drug Discovery. Journal of Chemical Information and Computer Sciences, 42(6), 1273â1280.

Authors 4

Joseph L. Durant (first)
Burton A. Leland (additional)
Douglas R. Henry (additional)
James G. Nourse (additional)

References 30 Referenced 1,354

{'key': 'ci010132rb00001/ci010132rb00001_1', 'volume-title': 'Similarity and Clustering in Chemical Information Systems', 'author': 'Willett', 'year': '1987'} / Similarity and Clustering in Chemical Information Systems by Willett (1987)
10.1021/ci960151e / J. Chem. Inf. Comput. Sci. by McGregor M. J. (1997)
{'key': 'ci010132rb00003/ci010132rb00003_1', 'volume-title': 'Wiley:\u2009 New York', 'author': 'Combinatorial Chemistry', 'year': '1998'} / Wiley: New York by Combinatorial Chemistry (1998)
10.1016/S1367-5931(99)80051-9 / Curr. Opin. Chem. Biol. by Mason J. S. (1999)
10.1021/ci960463h / J. Chem. Inf. Comput. Sci. by Turner D. B. (1997)
10.1016/S0169-409X(96)00423-1 / Adv. Drug. Delivery Rev. by Lipinski C. A. (1997)
10.1002/(SICI)1521-3773(19991216)38:24<3743::AID-ANIE3743>3.0.CO;2-U / Angew. Chem., Int. Ed. Engl. by Teague S. J. (1999)
10.1021/ci010366a / J. Chem. Inf. Comput. Sci. by Oprea T. I. (2001)
10.1002/(SICI)1521-3773(19990301)38:5<643::AID-ANIE643>3.0.CO;2-G / Angew. Chem., Int. Ed. Engl. by Henkel T. (1999)
10.1021/ci950169+ / J. Chem. Inf. Comput. Sci. by Shemetulskis N. E. (1996)
{'key': 'ci010132rb00011/ci010132rb00011_1', 'first-page': '401', 'volume': '41', 'author': 'Xue L.', 'year': '2001', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Xue L. (2001)
{'key': 'ci010132rb00012/ci010132rb00012_1', 'first-page': '753', 'volume': '41', 'author': 'Xue L.', 'year': '2001', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Xue L. (2001)
{'key': 'ci010132rb00013/ci010132rb00013_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)
10.1002/1096-987X(200010)21:13<1145::AID-JCC3>3.0.CO;2-T / J. Comput. Chem. by Koehler R. T. (2000)
10.1021/jm960290n / J. Med. Chem. by Patterson D. E. (1996)
10.1021/jm960352+ / J. Med. Chem. by Matter H (1997)
10.1021/ci990428l / J. Chem. Inf. Comput. Sci. by Rhodes N. (2000)
{'key': 'ci010132rb00018/ci010132rb00018_1', 'first-page': '111', 'volume-title': 'Chemical Structures', 'author': 'Ahrens E. K. F.', 'year': '1988'} / Chemical Structures by Ahrens E. K. F. (1988)
10.1021/ci00014a004 / J. Chem. Inf. Comput. Sci. by Christie B. D. (1993)
{'key': 'ci010132rb00021/ci010132rb00021_1', 'first-page': '130', 'volume-title': 'Chemical Structures', 'author': 'Nagy M. Z.', 'year': '1988'} / Chemical Structures by Nagy M. Z. (1988)
10.1016/1074-5521(95)90283-X / Chem. Biol. by Kauvar L. M. (1995)
10.1126/science.275.5298.343 / Science by Weinstein J. N. (1997)
10.1021/jm950800y / J. Med. Chem. by Briem H. (1996)
10.1021/ci990439e / J. Chem. Inf. Comput. Sci. by Lessel U. F. (2000)
10.1023/A:1008793325522 / Perspect. Drug Discov. Design by Briem H. (2000)
10.1023/A:1008068904628 / J. Comput.-Aided Mol. Design by Rarey M. (1998)
10.1021/ci00004a003 / J. Chem. Inf. Comput. Sci. by Gushurst A. J. (1991)
{'key': 'ci010132rb00029/ci010132rb00029_1', 'volume-title': 'MDL Information Systems', 'author': 'Drug Data Report 0.', 'year': '2000'} / MDL Information Systems by Drug Data Report 0. (2000)
{'key': 'ci010132rb00030/ci010132rb00030_1', 'volume-title': 'Molecular Reaction Dynamics and Chemical Reactivity', 'author': 'Levine R.', 'year': '1987'} / Molecular Reaction Dynamics and Chemical Reactivity by Levine R. (1987)
Hunter, A., SUGAL Genetic Algorithm Package, http://osiris. sunderland.ac.uk/ahu/sugal/home.html, 1995.

Dates

Type	When
Created	22 years, 8 months ago (Nov. 25, 2002, 12:52 a.m.)
Deposited	3 years, 10 months ago (Oct. 7, 2021, 5:28 a.m.)
Indexed	4 hours, 34 minutes ago (Aug. 23, 2025, 9:29 p.m.)
Issued	22 years, 11 months ago (Sept. 14, 2002)
Published	22 years, 11 months ago (Sept. 14, 2002)
Published Online	22 years, 11 months ago (Sept. 14, 2002)
Published Print	22 years, 9 months ago (Nov. 1, 2002)

Funders 0

None

BibTeX

@article{Durant_2002, title={Reoptimization of MDL Keys for Use in Drug Discovery}, volume={42}, ISSN={0095-2338}, url={http://dx.doi.org/10.1021/ci010132r}, DOI={10.1021/ci010132r}, number={6}, journal={Journal of Chemical Information and Computer Sciences}, publisher={American Chemical Society (ACS)}, author={Durant, Joseph L. and Leland, Burton A. and Henry, Douglas R. and Nourse, James G.}, year={2002}, month=sep, pages={1273–1280} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        24
      ]
    ],
    "date-time": "2025-08-24T01:29:49Z",
    "timestamp": 1755998989428
  },
  "reference-count": 30,
  "publisher": "American Chemical Society (ACS)",
  "issue": "6",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2002,
        11,
        1
      ]
    ]
  },
  "DOI": "10.1021/ci010132r",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        11,
        25
      ]
    ],
    "date-time": "2002-11-25T05:52:41Z",
    "timestamp": 1038203561000
  },
  "page": "1273-1280",
  "source": "Crossref",
  "is-referenced-by-count": 1354,
  "title": "Reoptimization of MDL Keys for Use in Drug Discovery",
  "prefix": "10.1021",
  "volume": "42",
  "author": [
    {
      "given": "Joseph L.",
      "family": "Durant",
      "sequence": "first",
      "affiliation": [
        {
          "name": "MDL Information Systems, 14600 Catalina Street, San Leandro, California 94577"
        }
      ]
    },
    {
      "given": "Burton A.",
      "family": "Leland",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "MDL Information Systems, 14600 Catalina Street, San Leandro, California 94577"
        }
      ]
    },
    {
      "given": "Douglas R.",
      "family": "Henry",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "MDL Information Systems, 14600 Catalina Street, San Leandro, California 94577"
        }
      ]
    },
    {
      "given": "James G.",
      "family": "Nourse",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "MDL Information Systems, 14600 Catalina Street, San Leandro, California 94577"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2002,
        9,
        14
      ]
    ]
  },
  "reference": [
    {
      "key": "ci010132rb00001/ci010132rb00001_1",
      "volume-title": "Similarity and Clustering in Chemical Information Systems",
      "author": "Willett",
      "year": "1987"
    },
    {
      "key": "ci010132rb00002/ci010132rb00002_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": "ci010132rb00003/ci010132rb00003_1",
      "volume-title": "Wiley:\u2009 New York",
      "author": "Combinatorial Chemistry",
      "year": "1998"
    },
    {
      "key": "ci010132rb00004/ci010132rb00004_1",
      "doi-asserted-by": "crossref",
      "first-page": "349",
      "DOI": "10.1016/S1367-5931(99)80051-9",
      "volume": "3",
      "author": "Mason J. S.",
      "year": "1999",
      "journal-title": "Curr. Opin. Chem. Biol."
    },
    {
      "key": "ci010132rb00005/ci010132rb00005_1",
      "doi-asserted-by": "crossref",
      "first-page": "22",
      "DOI": "10.1021/ci960463h",
      "volume": "37",
      "author": "Turner D. B.",
      "year": "1997",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci010132rb00006/ci010132rb00006_1",
      "doi-asserted-by": "crossref",
      "first-page": "25",
      "DOI": "10.1016/S0169-409X(96)00423-1",
      "volume": "23",
      "author": "Lipinski C. A.",
      "year": "1997",
      "journal-title": "Adv. Drug. Delivery Rev."
    },
    {
      "key": "ci010132rb00007/ci010132rb00007_1",
      "doi-asserted-by": "crossref",
      "first-page": "3748",
      "DOI": "10.1002/(SICI)1521-3773(19991216)38:24<3743::AID-ANIE3743>3.0.CO;2-U",
      "volume": "38",
      "author": "Teague S. J.",
      "year": "1999",
      "journal-title": "Angew. Chem., Int. Ed. Engl."
    },
    {
      "key": "ci010132rb00008/ci010132rb00008_1",
      "doi-asserted-by": "crossref",
      "first-page": "1315",
      "DOI": "10.1021/ci010366a",
      "volume": "41",
      "author": "Oprea T. I.",
      "year": "2001",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci010132rb00009/ci010132rb00009_1",
      "doi-asserted-by": "crossref",
      "first-page": "647",
      "DOI": "10.1002/(SICI)1521-3773(19990301)38:5<643::AID-ANIE643>3.0.CO;2-G",
      "volume": "38",
      "author": "Henkel T.",
      "year": "1999",
      "journal-title": "Angew. Chem., Int. Ed. Engl."
    },
    {
      "key": "ci010132rb00010/ci010132rb00010_1",
      "doi-asserted-by": "crossref",
      "first-page": "871",
      "DOI": "10.1021/ci950169+",
      "volume": "36",
      "author": "Shemetulskis N. E.",
      "year": "1996",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci010132rb00011/ci010132rb00011_1",
      "first-page": "401",
      "volume": "41",
      "author": "Xue L.",
      "year": "2001",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci010132rb00012/ci010132rb00012_1",
      "first-page": "753",
      "volume": "41",
      "author": "Xue L.",
      "year": "2001",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci010132rb00013/ci010132rb00013_1",
      "first-page": "2313",
      "volume": "40",
      "author": "Brown R. D.",
      "year": "1997",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "ci010132rb00014/ci010132rb00014_1",
      "doi-asserted-by": "crossref",
      "first-page": "1152",
      "DOI": "10.1002/1096-987X(200010)21:13<1145::AID-JCC3>3.0.CO;2-T",
      "volume": "21",
      "author": "Koehler R. T.",
      "year": "2000",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ci010132rb00015/ci010132rb00015_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": "ci010132rb00016/ci010132rb00016_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": "ci010132rb00017/ci010132rb00017_1",
      "doi-asserted-by": "crossref",
      "first-page": "214",
      "DOI": "10.1021/ci990428l",
      "volume": "40",
      "author": "Rhodes N.",
      "year": "2000",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci010132rb00018/ci010132rb00018_1",
      "first-page": "111",
      "volume-title": "Chemical Structures",
      "author": "Ahrens E. K. F.",
      "year": "1988"
    },
    {
      "key": "ci010132rb00019/ci010132rb00019_1",
      "doi-asserted-by": "crossref",
      "first-page": "547",
      "DOI": "10.1021/ci00014a004",
      "volume": "33",
      "author": "Christie B. D.",
      "year": "1993",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci010132rb00021/ci010132rb00021_1",
      "first-page": "130",
      "volume-title": "Chemical Structures",
      "author": "Nagy M. Z.",
      "year": "1988"
    },
    {
      "key": "ci010132rb00022/ci010132rb00022_1",
      "doi-asserted-by": "crossref",
      "first-page": "118",
      "DOI": "10.1016/1074-5521(95)90283-X",
      "volume": "2",
      "author": "Kauvar L. M.",
      "year": "1995",
      "journal-title": "Chem. Biol."
    },
    {
      "key": "ci010132rb00023/ci010132rb00023_1",
      "doi-asserted-by": "crossref",
      "first-page": "349",
      "DOI": "10.1126/science.275.5298.343",
      "volume": "275",
      "author": "Weinstein J. N.",
      "year": "1997",
      "journal-title": "Science"
    },
    {
      "key": "ci010132rb00024/ci010132rb00024_1",
      "doi-asserted-by": "crossref",
      "first-page": "3408",
      "DOI": "10.1021/jm950800y",
      "volume": "39",
      "author": "Briem H.",
      "year": "1996",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "ci010132rb00025/ci010132rb00025_1",
      "doi-asserted-by": "crossref",
      "first-page": "253",
      "DOI": "10.1021/ci990439e",
      "volume": "40",
      "author": "Lessel U. F.",
      "year": "2000",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci010132rb00026/ci010132rb00026_1",
      "doi-asserted-by": "crossref",
      "first-page": "244",
      "DOI": "10.1023/A:1008793325522",
      "volume": "20",
      "author": "Briem H.",
      "year": "2000",
      "journal-title": "Perspect. Drug Discov. Design"
    },
    {
      "key": "ci010132rb00027/ci010132rb00027_1",
      "doi-asserted-by": "crossref",
      "first-page": "490",
      "DOI": "10.1023/A:1008068904628",
      "volume": "12",
      "author": "Rarey M.",
      "year": "1998",
      "journal-title": "J. Comput.-Aided Mol. Design"
    },
    {
      "key": "ci010132rb00028/ci010132rb00028_1",
      "doi-asserted-by": "crossref",
      "first-page": "454",
      "DOI": "10.1021/ci00004a003",
      "volume": "31",
      "author": "Gushurst A. J.",
      "year": "1991",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci010132rb00029/ci010132rb00029_1",
      "volume-title": "MDL Information Systems",
      "author": "Drug Data Report 0.",
      "year": "2000"
    },
    {
      "key": "ci010132rb00030/ci010132rb00030_1",
      "volume-title": "Molecular Reaction Dynamics and Chemical Reactivity",
      "author": "Levine R.",
      "year": "1987"
    },
    {
      "key": "ci010132rb00031/ci010132rb00031_1",
      "unstructured": "Hunter, A., SUGAL Genetic Algorithm Package, http://osiris. sunderland.ac.uk/ahu/sugal/home.html, 1995."
    }
  ],
  "container-title": "Journal of Chemical Information and Computer Sciences",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/ci010132r",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2021,
        10,
        7
      ]
    ],
    "date-time": "2021-10-07T09:28:03Z",
    "timestamp": 1633598883000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/ci010132r"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2002,
        9,
        14
      ]
    ]
  },
  "references-count": 30,
  "journal-issue": {
    "issue": "6",
    "published-print": {
      "date-parts": [
        [
          2002,
          11,
          1
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/ci010132r"
  ],
  "URL": "http://dx.doi.org/10.1021/ci010132r",
  "relation": {},
  "ISSN": [
    "0095-2338"
  ],
  "subject": [],
  "container-title-short": "J. Chem. Inf. Comput. Sci.",
  "published": {
    "date-parts": [
      [
        2002,
        9,
        14
      ]
    ]
  }
}