DOI: 10.1021/ci060149f. Melting Point Prediction Employing <i>k</i>-Nearest Neighbor Algorithms and Genetic Parameter Optimization

Melting Point Prediction Employing k-Nearest Neighbor Algorithms and Genetic Parameter Optimization

10.1021/ci060149f

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Information and Modeling (316)

Bibliography

Nigsch, F., Bender, A., van Buuren, B., Tissen, J., Nigsch, E., & Mitchell, J. B. O. (2006). Melting Point Prediction Employing k-Nearest Neighbor Algorithms and Genetic Parameter Optimization. Journal of Chemical Information and Modeling, 46(6), 2412â2422.

Authors 6

Florian Nigsch (first)
Andreas Bender (additional)
Bernd van Buuren (additional)
Jos Tissen (additional)
Eduard Nigsch (additional)
John B. O. Mitchell (additional)

References 56 Referenced 155

10.1023/A:1015949907825 / Pharm. Res. by Abramowitz R. (1990)
{'key': 'ci060149fb00002/ci060149fb00002_1', 'first-page': '252', 'volume': '90', 'author': 'Jain N.', 'year': '2001', 'journal-title': 'J. Pharm. Sci.'} / J. Pharm. Sci. by Jain N. (2001)
{'key': 'ci060149fb00003/ci060149fb00003_1', 'first-page': '357', 'volume': '41', 'author': 'Ran Y.', 'year': '2001', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Ran Y. (2001)
10.1016/S1359-6446(02)02288-2 / Drug Discovery Today by Butina D. (2002)
{'key': 'ci060149fb00005/ci060149fb00005_1', 'first-page': '386', 'volume': '8', 'author': 'Davis A. M.', 'year': '2004', 'journal-title': 'Curr. Opin. Chem. Biol.'} / Curr. Opin. Chem. Biol. by Davis A. M. (2004)
10.1016/S0169-409X(00)00130-7 / Adv. Drug Delivery Rev. by Horter D. (2001)
{'key': 'ci060149fb00007/ci060149fb00007_1', 'first-page': '164', 'volume': '25', 'author': 'Kimura T.', 'year': '2002', 'journal-title': 'Biol. Pharm. Bull.'} / Biol. Pharm. Bull. by Kimura T. (2002)
{'key': 'ci060149fb00008/ci060149fb00008_1', 'first-page': '1709', 'volume': '22', 'author': 'Dearden J. C', 'year': '2003', 'journal-title': 'Environ. Toxicol. Chem.'} / Environ. Toxicol. Chem. by Dearden J. C (2003)
{'key': 'ci060149fb00009/ci060149fb00009_1', 'first-page': '413A', 'volume': '35', 'author': 'Renner R.', 'year': '2001', 'journal-title': 'Environ. Sci. Technol.'} / Environ. Sci. Technol. by Renner R. (2001)
10.1002/qsar.200430927 / QSAR Comb. Sci. by Trohalaki S. (2005)
10.1021/ef049858q / Energy Fuels by Trohalaki S. (2005)
{'key': 'ci060149fb00012/ci060149fb00012_1', 'first-page': '590', 'volume': '45', 'author': 'Karthikeyan M.', 'year': '2005', 'journal-title': 'J. Chem. Inf. Model.'} / J. Chem. Inf. Model. by Karthikeyan M. (2005)
{'key': 'ci060149fb00013/ci060149fb00013_1', 'first-page': '7621', 'volume': '43', 'author': 'Jain A.', 'year': '2004', 'journal-title': 'Ind. Eng. Chem. Res.'} / Ind. Eng. Chem. Res. by Jain A. (2004)
{'key': 'ci060149fb00014/ci060149fb00014_1', 'first-page': '1185', 'volume': '43', 'author': 'Bergström C. A. S.', 'year': '2003', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Bergström C. A. S. (2003)
10.1021/cg010009s / Cryst. Growth Des. by Katritzky A. R. (2001)
{'key': 'ci060149fb00016/ci060149fb00016_1', 'first-page': '3584', 'volume': '38', 'author': 'Zhao L. W.', 'year': '1999', 'journal-title': 'Ind. Eng. Chem. Res.'} / Ind. Eng. Chem. Res. by Zhao L. W. (1999)
{'key': 'ci060149fb00017/ci060149fb00017_1', 'first-page': '7566', 'volume': '44', 'author': 'Johnson J. L. H.', 'year': '2005', 'journal-title': 'Ind. Eng. Chem. Res.'} / Ind. Eng. Chem. Res. by Johnson J. L. H. (2005)
10.1021/js9803609 / J. Pharm. Sci. by Dannenfelser R. M. (1999)
{'key': 'ci060149fb00019/ci060149fb00019_1', 'volume-title': 'IUPAC Compendium of Chemical Terminology', 'year': '1997', 'edition': '2'} / IUPAC Compendium of Chemical Terminology (1997)
{'key': 'ci060149fb00020/ci060149fb00020_1', 'first-page': '936', 'volume': '46', 'author': 'Modarressi H.', 'year': '2006', 'journal-title': 'J. Chem. Inf. Model.'} / J. Chem. Inf. Model. by Modarressi H. (2006)
{'key': 'ci060149fb00021/ci060149fb00021_1', 'volume-title': 'http:// www.mdpi.org/ (accessed', 'author': 'Molecular Diversity Preservation International', 'year': '2006'} / http:// www.mdpi.org/ (accessed by Molecular Diversity Preservation International (2006)
CODESSA; Semichem, Inc. Kansas City, MO. http://www. semichem.com/ (accessed Sep 7, 2006).
{'key': 'ci060149fb00023/ci060149fb00023_1', 'volume-title': 'http://www.talete.mi.it/ (accessed', 'author': 'Dragon', 'year': '2006'} / http://www.talete.mi.it/ (accessed by Dragon (2006)
{'key': 'ci060149fb00024/ci060149fb00024_1', 'volume-title': 'http://www. accelrys.com/ (accessed', 'author': 'Accelrys Ltd', 'year': '2006'} / http://www. accelrys.com/ (accessed by Accelrys Ltd (2006)
ACS Publications, American Chemical Society.http://pubs.acs.org/(accessed Sep 7, 2006).
{'key': 'ci060149fb00027/ci060149fb00027_1', 'first-page': '519', 'volume': '17', 'author': 'Halgren T. A', 'year': '1996', 'journal-title': 'J. Comput. Chem.'} / J. Comput. Chem. by Halgren T. A (1996)
{'key': 'ci060149fb00028/ci060149fb00028_1', 'volume-title': 'http://www.chemcomp.com/journal/descr.htm. (accessed', 'author': 'Molecular Operating Environment', 'year': '2006'} / http://www.chemcomp.com/journal/descr.htm. (accessed by Molecular Operating Environment (2006)
10.1039/b409813g / Org. Biomol. Chem. by Bender A. (2004)
10.1590/S0103-50532002000600002 / J. Braz. Chem. Soc. by Kubinyi H (2002)
10.1016/j.chemosphere.2005.04.115 / Chemosphere by Asikainen A. (2006)
{'key': 'ci060149fb00032/ci060149fb00032_1', 'first-page': '168', 'volume': '20', 'author': 'Pei T.', 'year': '2006', 'journal-title': 'Int. J. Geogr. Inf. Sci.'} / Int. J. Geogr. Inf. Sci. by Pei T. (2006)
{'key': 'ci060149fb00033/ci060149fb00033_1', 'first-page': '307', 'volume': '27', 'author': 'Chi M. M.', 'year': '2006', 'journal-title': 'Pattern Recog. Lett.'} / Pattern Recog. Lett. by Chi M. M. (2006)
{'key': 'ci060149fb00034/ci060149fb00034_1', 'first-page': '303', 'volume': '18', 'author': 'Xia C. Y.', 'year': '2006', 'journal-title': 'IEEE Trans. Knowl. Data Eng.'} / IEEE Trans. Knowl. Data Eng. by Xia C. Y. (2006)
{'key': 'ci060149fb00035/ci060149fb00035_1', 'first-page': '902', 'volume': '3656', 'author': 'Osareh A.', 'year': '2005', 'journal-title': 'Lect. Notes Comput. Sci.'} / Lect. Notes Comput. Sci. by Osareh A. (2005)
10.1016/j.foodchem.2005.02.045 / Food Chem. by Sikorska E. (2006)
{'key': 'ci060149fb00037/ci060149fb00037_1', 'first-page': '200', 'volume': '176', 'author': 'Lemm R.', 'year': '2005', 'journal-title': 'Allg. Forst Jagdztg.'} / Allg. Forst Jagdztg. by Lemm R. (2005)
10.1021/ci049628+ / J. Chem. Inf. Model. by Itskowitz P. (2005)
{'key': 'ci060149fb00039/ci060149fb00039_1', 'first-page': '31', 'volume': '46', 'author': 'Ajmani S.', 'year': '2006', 'journal-title': 'J. Chem. Inf. Model.'} / J. Chem. Inf. Model. by Ajmani S. (2006)
10.1021/ci050332t / J. Chem. Inf. Model. by Neumann D. (2006)
{'key': 'ci060149fb00041/ci060149fb00041_1', 'volume-title': 'Foundations of Modern Analysis', 'author': 'Dieudonné J. A.', 'year': '1969'} / Foundations of Modern Analysis by Dieudonné J. A. (1969)
R: A Language and Environment for Statistical Computing; R Development Core Team 2005, R Foundation for Statistical Computing: Vienna, Austria.http://www.r-project.org/(accessed Sep 7, 2006).
GAUL, Genetic Algorithm Utility Library.http://gaul.sourceforge.net/(accessed Sep 7, 2006).
10.1016/j.aei.2005.01.004 / Adv. Eng. Inf. by Elbeltagi E. (2005)
10.1016/j.aei.2005.07.003 / Adv. Eng. Inf. by Javadi A. A. (2005)
10.1016/S0165-9936(03)00607-1 / Trends Anal. Chem. by Baumann K (2003)
10.1007/s10822-004-4071-5 / J. Comput.-Aided Mol. Des. by Baumann K. (2004)
10.1002/qsar.200390007 / QSAR Comb. Sci. by Tropsha A. (2003)
{'key': 'ci060149fb00049/ci060149fb00049_1', 'first-page': '685', 'volume': '59', 'author': 'Ouvrard C.', 'year': '2003', 'journal-title': 'Sect. B'} / Sect. B by Ouvrard C. (2003)
10.1021/ci9501047 / J. Chem. Inf. Comput. Sci. by Brown R. D. (1996)
10.1021/ci0500177 / J. Chem. Inf. Model. by Bender A. (2005)
{'key': 'ci060149fb00053/ci060149fb00053_1', 'volume-title': 'Information Theory, Inference, and Learning Algorithms', 'author': 'MacKay D. J. C.', 'year': '2003'} / Information Theory, Inference, and Learning Algorithms by MacKay D. J. C. (2003)
10.1021/jm00113a022 / J. Med. Chem. by Andrea T. A. (1991)
{'key': 'ci060149fb00055/ci060149fb00055_1', 'first-page': '132', 'volume': '39', 'author': 'Lucic B.', 'year': '1999', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Lucic B. (1999)
10.1021/ci990061k / J. Chem. Inf. Comput. Sci. by Lucic B. (2000)
10.1021/ci025636j / J. Chem. Inf. Comput. Sci. by Lucic B. (2003)
10.1016/S1359-6446(04)03365-3 / Drug Discovery Today by Delaney J. S (2005)

Dates

Type	When
Created	18 years, 11 months ago (Sept. 16, 2006, 8:08 a.m.)
Deposited	2 years, 5 months ago (March 15, 2023, 2:01 a.m.)
Indexed	1 month ago (Aug. 3, 2025, 7:04 p.m.)
Issued	18 years, 11 months ago (Sept. 16, 2006)
Published	18 years, 11 months ago (Sept. 16, 2006)
Published Online	18 years, 11 months ago (Sept. 16, 2006)
Published Print	18 years, 10 months ago (Nov. 1, 2006)

Funders 0

None

BibTeX

@article{Nigsch_2006, title={Melting Point Prediction Employing k-Nearest Neighbor Algorithms and Genetic Parameter Optimization}, volume={46}, ISSN={1549-960X}, url={http://dx.doi.org/10.1021/ci060149f}, DOI={10.1021/ci060149f}, number={6}, journal={Journal of Chemical Information and Modeling}, publisher={American Chemical Society (ACS)}, author={Nigsch, Florian and Bender, Andreas and van Buuren, Bernd and Tissen, Jos and Nigsch, Eduard and Mitchell, John B. O.}, year={2006}, month=sep, pages={2412–2422} }

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      "first-page": "357",
      "volume": "41",
      "author": "Ran Y.",
      "year": "2001",
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      "DOI": "10.1590/S0103-50532002000600002",
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      "author": "Kubinyi H",
      "year": "2002",
      "journal-title": "J. Braz. Chem. Soc."
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      "first-page": "673",
      "DOI": "10.1016/j.chemosphere.2005.04.115",
      "volume": "62",
      "author": "Asikainen A.",
      "year": "2006",
      "journal-title": "Chemosphere"
    },
    {
      "key": "ci060149fb00032/ci060149fb00032_1",
      "first-page": "168",
      "volume": "20",
      "author": "Pei T.",
      "year": "2006",
      "journal-title": "Int. J. Geogr. Inf. Sci."
    },
    {
      "key": "ci060149fb00033/ci060149fb00033_1",
      "first-page": "307",
      "volume": "27",
      "author": "Chi M. M.",
      "year": "2006",
      "journal-title": "Pattern Recog. Lett."
    },
    {
      "key": "ci060149fb00034/ci060149fb00034_1",
      "first-page": "303",
      "volume": "18",
      "author": "Xia C. Y.",
      "year": "2006",
      "journal-title": "IEEE Trans. Knowl. Data Eng."
    },
    {
      "key": "ci060149fb00035/ci060149fb00035_1",
      "first-page": "902",
      "volume": "3656",
      "author": "Osareh A.",
      "year": "2005",
      "journal-title": "Lect. Notes Comput. Sci."
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    {
      "key": "ci060149fb00036/ci060149fb00036_1",
      "doi-asserted-by": "crossref",
      "first-page": "639",
      "DOI": "10.1016/j.foodchem.2005.02.045",
      "volume": "96",
      "author": "Sikorska E.",
      "year": "2006",
      "journal-title": "Food Chem."
    },
    {
      "key": "ci060149fb00037/ci060149fb00037_1",
      "first-page": "200",
      "volume": "176",
      "author": "Lemm R.",
      "year": "2005",
      "journal-title": "Allg. Forst Jagdztg."
    },
    {
      "key": "ci060149fb00038/ci060149fb00038_1",
      "doi-asserted-by": "crossref",
      "first-page": "785",
      "DOI": "10.1021/ci049628+",
      "volume": "45",
      "author": "Itskowitz P.",
      "year": "2005",
      "journal-title": "J. Chem. Inf. Model."
    },
    {
      "key": "ci060149fb00039/ci060149fb00039_1",
      "first-page": "31",
      "volume": "46",
      "author": "Ajmani S.",
      "year": "2006",
      "journal-title": "J. Chem. Inf. Model."
    },
    {
      "key": "ci060149fb00040/ci060149fb00040_1",
      "doi-asserted-by": "crossref",
      "first-page": "429",
      "DOI": "10.1021/ci050332t",
      "volume": "46",
      "author": "Neumann D.",
      "year": "2006",
      "journal-title": "J. Chem. Inf. Model."
    },
    {
      "key": "ci060149fb00041/ci060149fb00041_1",
      "volume-title": "Foundations of Modern Analysis",
      "author": "Dieudonn\u00e9 J. A.",
      "year": "1969"
    },
    {
      "key": "ci060149fb00042/ci060149fb00042_1",
      "unstructured": "R:\u2009 A Language and Environment for Statistical Computing; R Development Core Team 2005, R Foundation for Statistical Computing:\u2009 Vienna, Austria.http://www.r-project.org/(accessed Sep 7, 2006)."
    },
    {
      "key": "ci060149fb00043/ci060149fb00043_1",
      "unstructured": "GAUL, Genetic Algorithm Utility Library.http://gaul.sourceforge.net/(accessed Sep 7, 2006)."
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      "key": "ci060149fb00044/ci060149fb00044_1",
      "doi-asserted-by": "crossref",
      "first-page": "53",
      "DOI": "10.1016/j.aei.2005.01.004",
      "volume": "19",
      "author": "Elbeltagi E.",
      "year": "2005",
      "journal-title": "Adv. Eng. Inf."
    },
    {
      "key": "ci060149fb00045/ci060149fb00045_1",
      "doi-asserted-by": "crossref",
      "first-page": "262",
      "DOI": "10.1016/j.aei.2005.07.003",
      "volume": "19",
      "author": "Javadi A. A.",
      "year": "2005",
      "journal-title": "Adv. Eng. Inf."
    },
    {
      "key": "ci060149fb00046/ci060149fb00046_1",
      "doi-asserted-by": "crossref",
      "first-page": "406",
      "DOI": "10.1016/S0165-9936(03)00607-1",
      "volume": "22",
      "author": "Baumann K",
      "year": "2003",
      "journal-title": "Trends Anal. Chem."
    },
    {
      "key": "ci060149fb00047/ci060149fb00047_1",
      "doi-asserted-by": "crossref",
      "first-page": "562",
      "DOI": "10.1007/s10822-004-4071-5",
      "volume": "18",
      "author": "Baumann K.",
      "year": "2004",
      "journal-title": "J. Comput.-Aided Mol. Des."
    },
    {
      "key": "ci060149fb00048/ci060149fb00048_1",
      "doi-asserted-by": "crossref",
      "first-page": "77",
      "DOI": "10.1002/qsar.200390007",
      "volume": "22",
      "author": "Tropsha A.",
      "year": "2003",
      "journal-title": "QSAR Comb. Sci."
    },
    {
      "key": "ci060149fb00049/ci060149fb00049_1",
      "first-page": "685",
      "volume": "59",
      "author": "Ouvrard C.",
      "year": "2003",
      "journal-title": "Sect. B"
    },
    {
      "key": "ci060149fb00051/ci060149fb00051_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": "ci060149fb00052/ci060149fb00052_1",
      "doi-asserted-by": "crossref",
      "first-page": "1375",
      "DOI": "10.1021/ci0500177",
      "volume": "45",
      "author": "Bender A.",
      "year": "2005",
      "journal-title": "J. Chem. Inf. Model."
    },
    {
      "key": "ci060149fb00053/ci060149fb00053_1",
      "volume-title": "Information Theory, Inference, and Learning Algorithms",
      "author": "MacKay D. J. C.",
      "year": "2003"
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      "first-page": "2836",
      "DOI": "10.1021/jm00113a022",
      "volume": "34",
      "author": "Andrea T. A.",
      "year": "1991",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "ci060149fb00055/ci060149fb00055_1",
      "first-page": "132",
      "volume": "39",
      "author": "Lucic B.",
      "year": "1999",
      "journal-title": "J. Chem. Inf. Comput. Sci."
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      "key": "ci060149fb00056/ci060149fb00056_1",
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      "first-page": "413",
      "DOI": "10.1021/ci990061k",
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      "author": "Lucic B.",
      "year": "2000",
      "journal-title": "J. Chem. Inf. Comput. Sci."
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      "DOI": "10.1016/S1359-6446(04)03365-3",
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