DOI: 10.1021/ci000170v. Can 3D Structural Parameters Be Predicted from 2D (Topological) Molecular Descriptors?

Can 3D Structural Parameters Be Predicted from 2D (Topological) Molecular Descriptors?

10.1021/ci000170v

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Information and Computer Sciences (316)

Bibliography

Estrada, E., Molina, E., & Perdomo-LÃ³pez, I. (2001). Can 3D Structural Parameters Be Predicted from 2D (Topological) Molecular Descriptors? Journal of Chemical Information and Computer Sciences, 41(4), 1015â1021.

Authors 3

Ernesto Estrada (first)
Enrique Molina (additional)
Iliana Perdomo-López (additional)

References 39 Referenced 40

10.1007/BF01170011 / J. Math. Chem. by Randic M (1990)
10.1021/ed069p713 / J. Chem. Educ. by Randic M. (1992)
10.1002/anie.198608821 / Angew. Chem., Int. Ed. Engl. by Turro N. J (1986)
{'key': 'ci000170vb00004/ci000170vb00004_1', 'volume-title': 'Mathematical Concepts in Organic Chemistry', 'author': 'Gutman I.', 'year': '1987'} / Mathematical Concepts in Organic Chemistry by Gutman I. (1987)
{'key': 'ci000170vb00005/ci000170vb00005_1', 'volume-title': 'Molecular Mechanics', 'author': 'Burkert U.', 'year': '1982'} / Molecular Mechanics by Burkert U. (1982)
10.1002/9781119019572 / Molecular Electronic-Structure Theory by Helgakert T. (2000)
10.1016/0166-1280(93)80012-O / J. Mol. Struct. (Theochem) by Balaban A. T. (1993)
{'key': 'ci000170vb00008/ci000170vb00008_1', 'volume-title': "The Organic Chemist's Book of Orbitals", 'author': 'Jorgensen W. L.', 'year': '1973'} / The Organic Chemist's Book of Orbitals by Jorgensen W. L. (1973)
10.1126/science.181.4096.223 / Science by Anfinsen C. B (1973)
Fersht, A.Structure and Mechanism in Protein Science; W. H. Freeman and Co. New York, 1998; p 4.
10.1021/ci00016a005 / J. Chem. Inf. Comput. Sci. by Katritzky A. R. (1993)
{'key': 'ci000170vb00012/ci000170vb00012_1', 'first-page': '3032', 'volume-title': 'Encyclopedia of Computational Chemistry', 'volume': '5', 'author': 'Randic M.', 'year': '1998'} / Encyclopedia of Computational Chemistry by Randic M. (1998)
{'key': 'ci000170vb00013/ci000170vb00013_1', 'first-page': '57', 'volume-title': 'Topological Indices and Related Descriptors in QSAR and QSPR', 'author': 'Balaban A. T.', 'year': '1999'} / Topological Indices and Related Descriptors in QSAR and QSPR by Balaban A. T. (1999)
{'key': 'ci000170vb00014/ci000170vb00014_1', 'volume-title': 'Molecular Mechanics Across Chemistry', 'author': 'Rappé A. K.', 'year': '1997'} / Molecular Mechanics Across Chemistry by Rappé A. K. (1997)
{'key': 'ci000170vb00015/ci000170vb00015_1', 'volume-title': 'Molecular Connectivity in Structure−Activity Analysis', 'author': 'Kier L. B.', 'year': '1986'} / Molecular Connectivity in Structure−Activity Analysis by Kier L. B. (1986)
10.1080/10629369808033259 / SAR QSAR Environ. Res. by Balaban A. T (1998)
{'key': 'ci000170vb00017/ci000170vb00017_1', 'volume-title': 'Recent advances on the role of topological indices in drug discovery research. Curr. Med. Chem', 'author': 'Estrada E.', 'year': '2000'} / Recent advances on the role of topological indices in drug discovery research. Curr. Med. Chem by Estrada E. (2000)
10.1021/ci00008a012 / J. Chem. Inf. Comput. Sci. by Petitjean M (1992)
{'key': 'ci000170vb00019/ci000170vb00019_1', 'first-page': '716', 'volume': '35', 'author': 'Bath P. A.', 'year': '1995', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Bath P. A. (1995)
{'key': 'ci000170vb00020/ci000170vb00020_1', 'first-page': '67', 'volume': '149', 'author': 'Maier J. P.', 'year': '1972', 'journal-title': 'Faraday Discuss. Chem. Soc.'} / Faraday Discuss. Chem. Soc. by Maier J. P. (1972)
{'key': 'ci000170vb00021/ci000170vb00021_1', 'volume-title': 'Inc.', 'author': 'Hyperchem', 'year': '1993'} / Inc. by Hyperchem (1993)
{'key': 'ci000170vb00022/ci000170vb00022_1', 'author': 'Estrada E.', 'year': '2001', 'journal-title': 'J. Mol. Graph. Modell.'} / J. Mol. Graph. Modell. by Estrada E. (2001)
Estrada, E.; Molina, E. QSPR/QSAR by graph theoretical descriptors beyond the frontiers. InQSARR/QSPR Studies by Molecular Descriptors; Diudea, M., Ed.; Nova Science: New York, 2000; pp 83−107. (10.1002/chin.200130293)
{'key': 'ci000170vb00024/ci000170vb00024_1', 'volume-title': 'Quantitative structure-toxicity relationships using TOPS-MODE. 1. Nitrobenzene toxicity to Tetrahymena pyriformis. SAR QSAR Environ. Res', 'author': 'Originally', 'year': '2000'} / Quantitative structure-toxicity relationships using TOPS-MODE. 1. Nitrobenzene toxicity to Tetrahymena pyriformis. SAR QSAR Environ. Res by Originally (2000)
{'key': 'ci000170vb00025/ci000170vb00025_1', 'first-page': '33', 'volume': '35', 'author': 'Estrada E', 'year': '1995', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Estrada E (1995)
{'key': 'ci000170vb00026/ci000170vb00026_1', 'first-page': '453', 'volume-title': 'Topological Indices and Related Descriptors in QSAR and QSPR', 'author': 'Estrada E.', 'year': '1999'} / Topological Indices and Related Descriptors in QSAR and QSPR by Estrada E. (1999)
{'key': 'ci000170vb00027/ci000170vb00027_1', 'first-page': '849', 'volume': '36', 'author': 'Estrada E', 'year': '1996', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Estrada E (1996)
10.1021/ci960113v / J. Chem. Inf. Comput. Sci. by Estrada E (1997)
{'key': 'ci000170vb00029/ci000170vb00029_1', 'first-page': '27', 'volume': '38', 'author': 'Estrada E', 'year': '1998', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Estrada E (1998)
10.1039/a709032c / J. Chem. Soc., Faraday Trans. by Estrada E (1998)
10.1023/A:1008048003720 / J. Comput.-Aided Mol. Des. by Estrada E. (1998)
10.1016/S0021-9673(99)00808-0 / J. Chromatogr. A by Estrada E. (1999)
10.1080/10629360008033229 / SAR QSAR Environ. Res. by Estrada E (2000)
10.1021/jm991172d / J. Med. Chem. by Estrada E. (2000)
{'key': 'ci000170vb00035/ci000170vb00035_1', 'volume-title': 'silico studies for the rational discovery of anticonvulsant compounds. Bioorg. Med. Chem.', 'author': 'Estrada E.', 'year': '2000'} / silico studies for the rational discovery of anticonvulsant compounds. Bioorg. Med. Chem. by Estrada E. (2000)
10.1021/ci000041e / J. Chem. Inf. Comput. Sci. by Estrada E. (2000)
{'key': 'ci000170vb00037/ci000170vb00037_1', 'volume-title': 'TOSS-MODE for Windows, version 3.0', 'author': 'Gutierrez Y.', 'year': '1999'} / TOSS-MODE for Windows, version 3.0 by Gutierrez Y. (1999)
{'key': 'ci000170vb00038/ci000170vb00038_1', 'first-page': '285', 'volume': '178', 'author': 'Tsuzuki S.', 'year': '1988', 'journal-title': 'J. Mol. Struc. (Theochem)'} / J. Mol. Struc. (Theochem) by Tsuzuki S. (1988)
{'key': 'ci000170vb00039/ci000170vb00039_1', 'first-page': '675', 'volume-title': 'Steric Effects in Organic Chemistry', 'author': 'Taft R. W.', 'year': '1956'} / Steric Effects in Organic Chemistry by Taft R. W. (1956)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 12:39 a.m.)
Deposited	1 year, 7 months ago (Jan. 2, 2024, 1:40 p.m.)
Indexed	1 month, 1 week ago (July 16, 2025, 9:37 a.m.)
Issued	24 years, 2 months ago (June 13, 2001)
Published	24 years, 2 months ago (June 13, 2001)
Published Online	24 years, 2 months ago (June 13, 2001)
Published Print	24 years, 1 month ago (July 1, 2001)

Funders 0

None

BibTeX

@article{Estrada_2001, title={Can 3D Structural Parameters Be Predicted from 2D (Topological) Molecular Descriptors?}, volume={41}, ISSN={1520-5142}, url={http://dx.doi.org/10.1021/ci000170v}, DOI={10.1021/ci000170v}, number={4}, journal={Journal of Chemical Information and Computer Sciences}, publisher={American Chemical Society (ACS)}, author={Estrada, Ernesto and Molina, Enrique and Perdomo-López, Iliana}, year={2001}, month=jun, pages={1015–1021} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        7,
        16
      ]
    ],
    "date-time": "2025-07-16T13:37:46Z",
    "timestamp": 1752673066623
  },
  "reference-count": 39,
  "publisher": "American Chemical Society (ACS)",
  "issue": "4",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2001,
        7,
        1
      ]
    ]
  },
  "DOI": "10.1021/ci000170v",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T04:39:39Z",
    "timestamp": 1027658379000
  },
  "page": "1015-1021",
  "source": "Crossref",
  "is-referenced-by-count": 40,
  "title": "Can 3D Structural Parameters Be Predicted from 2D (Topological) Molecular Descriptors?",
  "prefix": "10.1021",
  "volume": "41",
  "author": [
    {
      "given": "Ernesto",
      "family": "Estrada",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Faculty of Pharmacy, Department of Organic Chemistry and Department of Pharmaceutical Technology, University of Santiago de Compostela, 15706 Santiago de Compostela, Spain"
        }
      ]
    },
    {
      "given": "Enrique",
      "family": "Molina",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Faculty of Pharmacy, Department of Organic Chemistry and Department of Pharmaceutical Technology, University of Santiago de Compostela, 15706 Santiago de Compostela, Spain"
        }
      ]
    },
    {
      "given": "Iliana",
      "family": "Perdomo-L\u00f3pez",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Faculty of Pharmacy, Department of Organic Chemistry and Department of Pharmaceutical Technology, University of Santiago de Compostela, 15706 Santiago de Compostela, Spain"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2001,
        6,
        13
      ]
    ]
  },
  "reference": [
    {
      "key": "ci000170vb00001/ci000170vb00001_1",
      "doi-asserted-by": "crossref",
      "first-page": "184",
      "DOI": "10.1007/BF01170011",
      "volume": "4",
      "author": "Randic M",
      "year": "1990",
      "journal-title": "J. Math. Chem."
    },
    {
      "key": "ci000170vb00002/ci000170vb00002_1",
      "doi-asserted-by": "crossref",
      "first-page": "718",
      "DOI": "10.1021/ed069p713",
      "volume": "69",
      "author": "Randic M.",
      "year": "1992",
      "journal-title": "J. Chem. Educ."
    },
    {
      "key": "ci000170vb00003/ci000170vb00003_1",
      "doi-asserted-by": "crossref",
      "first-page": "901",
      "DOI": "10.1002/anie.198608821",
      "volume": "25",
      "author": "Turro N. J",
      "year": "1986",
      "journal-title": "Angew. Chem., Int. Ed. Engl."
    },
    {
      "key": "ci000170vb00004/ci000170vb00004_1",
      "volume-title": "Mathematical Concepts in Organic Chemistry",
      "author": "Gutman I.",
      "year": "1987"
    },
    {
      "key": "ci000170vb00005/ci000170vb00005_1",
      "volume-title": "Molecular Mechanics",
      "author": "Burkert U.",
      "year": "1982"
    },
    {
      "key": "ci000170vb00006/ci000170vb00006_1",
      "doi-asserted-by": "crossref",
      "DOI": "10.1002/9781119019572",
      "volume-title": "Molecular Electronic-Structure Theory",
      "author": "Helgakert T.",
      "year": "2000"
    },
    {
      "key": "ci000170vb00007/ci000170vb00007_1",
      "doi-asserted-by": "crossref",
      "first-page": "260",
      "DOI": "10.1016/0166-1280(93)80012-O",
      "volume": "280",
      "author": "Balaban A. T.",
      "year": "1993",
      "journal-title": "J. Mol. Struct. (Theochem)"
    },
    {
      "key": "ci000170vb00008/ci000170vb00008_1",
      "volume-title": "The Organic Chemist's Book of Orbitals",
      "author": "Jorgensen W. L.",
      "year": "1973"
    },
    {
      "key": "ci000170vb00009/ci000170vb00009_1",
      "doi-asserted-by": "crossref",
      "first-page": "230",
      "DOI": "10.1126/science.181.4096.223",
      "volume": "181",
      "author": "Anfinsen C. B",
      "year": "1973",
      "journal-title": "Science"
    },
    {
      "key": "ci000170vb00010/ci000170vb00010_1",
      "unstructured": "Fersht, A.Structure and Mechanism in Protein Science; W. H. Freeman and Co.\u2009 New York, 1998; p 4."
    },
    {
      "key": "ci000170vb00011/ci000170vb00011_1",
      "doi-asserted-by": "crossref",
      "first-page": "857",
      "DOI": "10.1021/ci00016a005",
      "volume": "33",
      "author": "Katritzky A. R.",
      "year": "1993",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci000170vb00012/ci000170vb00012_1",
      "first-page": "3032",
      "volume-title": "Encyclopedia of Computational Chemistry",
      "volume": "5",
      "author": "Randic M.",
      "year": "1998"
    },
    {
      "key": "ci000170vb00013/ci000170vb00013_1",
      "first-page": "57",
      "volume-title": "Topological Indices and Related Descriptors in QSAR and QSPR",
      "author": "Balaban A. T.",
      "year": "1999"
    },
    {
      "key": "ci000170vb00014/ci000170vb00014_1",
      "volume-title": "Molecular Mechanics Across Chemistry",
      "author": "Rapp\u00e9 A. K.",
      "year": "1997"
    },
    {
      "key": "ci000170vb00015/ci000170vb00015_1",
      "volume-title": "Molecular Connectivity in Structure\u2212Activity Analysis",
      "author": "Kier L. B.",
      "year": "1986"
    },
    {
      "key": "ci000170vb00016/ci000170vb00016_1",
      "doi-asserted-by": "crossref",
      "first-page": "21",
      "DOI": "10.1080/10629369808033259",
      "volume": "8",
      "author": "Balaban A. T",
      "year": "1998",
      "journal-title": "SAR QSAR Environ. Res."
    },
    {
      "key": "ci000170vb00017/ci000170vb00017_1",
      "volume-title": "Recent advances on the role of topological indices in drug discovery research. Curr. Med. Chem",
      "author": "Estrada E.",
      "year": "2000"
    },
    {
      "key": "ci000170vb00018/ci000170vb00018_1",
      "doi-asserted-by": "crossref",
      "first-page": "337",
      "DOI": "10.1021/ci00008a012",
      "volume": "32",
      "author": "Petitjean M",
      "year": "1992",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci000170vb00019/ci000170vb00019_1",
      "first-page": "716",
      "volume": "35",
      "author": "Bath P. A.",
      "year": "1995",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci000170vb00020/ci000170vb00020_1",
      "first-page": "67",
      "volume": "149",
      "author": "Maier J. P.",
      "year": "1972",
      "journal-title": "Faraday Discuss. Chem. Soc."
    },
    {
      "key": "ci000170vb00021/ci000170vb00021_1",
      "volume-title": "Inc.",
      "author": "Hyperchem",
      "year": "1993"
    },
    {
      "key": "ci000170vb00022/ci000170vb00022_1",
      "author": "Estrada E.",
      "year": "2001",
      "journal-title": "J. Mol. Graph. Modell."
    },
    {
      "key": "ci000170vb00023/ci000170vb00023_1",
      "doi-asserted-by": "crossref",
      "unstructured": "Estrada, E.; Molina, E. QSPR/QSAR by graph theoretical descriptors beyond the frontiers. InQSARR/QSPR Studies by Molecular Descriptors; Diudea, M., Ed.; Nova Science:\u2009 New York, 2000; pp 83\u2212107.",
      "DOI": "10.1002/chin.200130293"
    },
    {
      "key": "ci000170vb00024/ci000170vb00024_1",
      "volume-title": "Quantitative structure-toxicity relationships using TOPS-MODE. 1. Nitrobenzene toxicity to Tetrahymena pyriformis. SAR QSAR Environ. Res",
      "author": "Originally",
      "year": "2000"
    },
    {
      "key": "ci000170vb00025/ci000170vb00025_1",
      "first-page": "33",
      "volume": "35",
      "author": "Estrada E",
      "year": "1995",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci000170vb00026/ci000170vb00026_1",
      "first-page": "453",
      "volume-title": "Topological Indices and Related Descriptors in QSAR and QSPR",
      "author": "Estrada E.",
      "year": "1999"
    },
    {
      "key": "ci000170vb00027/ci000170vb00027_1",
      "first-page": "849",
      "volume": "36",
      "author": "Estrada E",
      "year": "1996",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci000170vb00028/ci000170vb00028_1",
      "doi-asserted-by": "crossref",
      "first-page": "327",
      "DOI": "10.1021/ci960113v",
      "volume": "37",
      "author": "Estrada E",
      "year": "1997",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci000170vb00029/ci000170vb00029_1",
      "first-page": "27",
      "volume": "38",
      "author": "Estrada E",
      "year": "1998",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci000170vb00030/ci000170vb00030_1",
      "doi-asserted-by": "crossref",
      "first-page": "1410",
      "DOI": "10.1039/a709032c",
      "volume": "94",
      "author": "Estrada E",
      "year": "1998",
      "journal-title": "J. Chem. Soc., Faraday Trans."
    },
    {
      "key": "ci000170vb00031/ci000170vb00031_1",
      "doi-asserted-by": "crossref",
      "first-page": "595",
      "DOI": "10.1023/A:1008048003720",
      "volume": "12",
      "author": "Estrada E.",
      "year": "1998",
      "journal-title": "J. Comput.-Aided Mol. Des."
    },
    {
      "key": "ci000170vb00032/ci000170vb00032_1",
      "doi-asserted-by": "crossref",
      "first-page": "199",
      "DOI": "10.1016/S0021-9673(99)00808-0",
      "volume": "858",
      "author": "Estrada E.",
      "year": "1999",
      "journal-title": "J. Chromatogr. A"
    },
    {
      "key": "ci000170vb00033/ci000170vb00033_1",
      "doi-asserted-by": "crossref",
      "first-page": "73",
      "DOI": "10.1080/10629360008033229",
      "volume": "11",
      "author": "Estrada E",
      "year": "2000",
      "journal-title": "SAR QSAR Environ. Res."
    },
    {
      "key": "ci000170vb00034/ci000170vb00034_1",
      "doi-asserted-by": "crossref",
      "first-page": "1985",
      "DOI": "10.1021/jm991172d",
      "volume": "43",
      "author": "Estrada E.",
      "year": "2000",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "ci000170vb00035/ci000170vb00035_1",
      "volume-title": "silico studies for the rational discovery of anticonvulsant compounds. Bioorg. Med. Chem.",
      "author": "Estrada E.",
      "year": "2000"
    },
    {
      "key": "ci000170vb00036/ci000170vb00036_1",
      "doi-asserted-by": "crossref",
      "first-page": "1386",
      "DOI": "10.1021/ci000041e",
      "volume": "40",
      "author": "Estrada E.",
      "year": "2000",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ci000170vb00037/ci000170vb00037_1",
      "volume-title": "TOSS-MODE for Windows, version 3.0",
      "author": "Gutierrez Y.",
      "year": "1999"
    },
    {
      "key": "ci000170vb00038/ci000170vb00038_1",
      "first-page": "285",
      "volume": "178",
      "author": "Tsuzuki S.",
      "year": "1988",
      "journal-title": "J. Mol. Struc. (Theochem)"
    },
    {
      "key": "ci000170vb00039/ci000170vb00039_1",
      "first-page": "675",
      "volume-title": "Steric Effects in Organic Chemistry",
      "author": "Taft R. W.",
      "year": "1956"
    }
  ],
  "container-title": "Journal of Chemical Information and Computer Sciences",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/ci000170v",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        1,
        2
      ]
    ],
    "date-time": "2024-01-02T18:40:12Z",
    "timestamp": 1704220812000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/ci000170v"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2001,
        6,
        13
      ]
    ]
  },
  "references-count": 39,
  "journal-issue": {
    "issue": "4",
    "published-print": {
      "date-parts": [
        [
          2001,
          7,
          1
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/ci000170v"
  ],
  "URL": "http://dx.doi.org/10.1021/ci000170v",
  "relation": {},
  "ISSN": [
    "0095-2338",
    "1520-5142"
  ],
  "subject": [],
  "container-title-short": "J. Chem. Inf. Comput. Sci.",
  "published": {
    "date-parts": [
      [
        2001,
        6,
        13
      ]
    ]
  }
}