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Number of results

Journal

2010 | 8 | 5 | 1047-1052

Article title

QSPR modelling of normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using SMILES-based optimal descriptors

Content

Title variants

Languages of publication

EN

Abstracts

EN
Predictive quantitative structure - property relationships (QSPR) have been established for normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using optimal descriptors calculated with simplified molecular input line entry system (SMILES). The probabilistic criteria for a rational definition of the domain of applicability of these models are discussed. [...]

Publisher

Journal

Year

Volume

8

Issue

5

Pages

1047-1052

Physical description

Dates

published
1 - 10 - 2010
online
5 - 9 - 2010

Contributors

author
author
author
  • Istituto di Ricerche Farmacologiche Mario Negri, 20156, Milano, Italy

References

  • [1] P.R. Duchowicz, E.A. Castro, F.M. Fernandez, M.P. Gonzalez, Chem. Phys. Lett. 412, 376 (2005) http://dx.doi.org/10.1016/j.cplett.2005.07.016[Crossref]
  • [2] S.C. Basak, D. Mills, B.D. Gute, R. Natarajan, Top. Heterocycl. Chem. 3, 39 (2006) http://dx.doi.org/10.1007/7081_025[Crossref]
  • [3] Q-N. Hu, Y.-Z. Liang, K.-T. Fang, J. Data Sci. 1, 361 (2003)
  • [4] B.D. Gute, S.C. Basak, J. Mol. Graphics Model 20, 95 (2001) http://dx.doi.org/10.1016/S1093-3263(01)00104-8[Crossref]
  • [5] D. Vidal, M. Thormann, M. Pons, J. Chem. Inf. Model. 45, 386 (2005) http://dx.doi.org/10.1021/ci0496797[Crossref]
  • [6] A.A. Toropov, A.P. Toropova, D.V. Mukhamedzhanova, I. Gutman, Indian J. Chem. Sec. A, 44, 1545 (2005)
  • [7] A.A. Toropov, E. Benfenati, Comput. Biol. Chem. 31, 57 (2007) http://dx.doi.org/10.1016/j.compbiolchem.2007.01.003[Crossref]
  • [8] D.R. Lide, CRC Handbook of Chemistry and Physics, 76th edition (CRC Press, New York, 1995/1996)
  • [9] ACD/ChemSketch Freeware, version 11.00 (Advanced Chemistry Development, Inc., Toronto, ON, Canada, 2007) www.acdlabs.com
  • [10] K. Roy, P.P. Roy, Eur. J. Med. Chem. 44, 2913 (2009) http://dx.doi.org/10.1016/j.ejmech.2008.12.004[Crossref]
  • [11] P.P. Roy, S. Paul, I. Mitra, K. Roy, Molecules 14, 1660 (2009) http://dx.doi.org/10.3390/molecules14051660[Crossref]
  • [12] MDL QSAR version 2.2. (MDL Information Systems Inc., San Leandro, CA, 2003)

Document Type

Publication order reference

Identifiers

YADDA identifier

bwmeta1.element.-psjd-doi-10_2478_s11532-010-0072-5
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