189
Views
31
CrossRef citations to date
0
Altmetric
Original Articles

QSAR Modeling of Datasets with Enantioselective Compounds using Chirality Sensitive Molecular Descriptors

, , , , &
Pages 93-102 | Received 13 May 2004, Accepted 02 Sep 2004, Published online: 01 Feb 2007

References

References

  • Cramer , RD III , Patterson , DE and Bunce , JD . 1988 . Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins . J. Am. Chem. Soc. , 110 : 5959 – 5967 .
  • Silverman , BD and Platt , DE . 1996 . Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition . J. Med. Chem. , 39 : 2129 – 2140 .
  • Cruciani , G , Crivori , P , Carrupt , P-A and Testa , B . 2000 . Molecular fields in quantitative structure-permeation relationships: the VolSurf approach . J. Mol. Struct. (Theochem) , 503 : 17 – 30 .
  • Golbraikh , A , Bonchev , D and Tropsha , A . 2001 . Novel chirality descriptors derived from molecular topology . J. Chem. Inf. Comput. Sci. , 41 : 147 – 158 .
  • Golbraikh , A and Tropsha , A . 2003 . QSAR modeling using chirality descriptors derived from molecular topology . J. Chem. Inf. Comput. Sci. , 43 : 144 – 154 .
  • Kovatcheva , A , Golbraikh , A , Oloff , S , Xiao , Y-D , Zheng , W , Wolschann , P , Buchbauer , G and Tropsha , A . 2004 . Combinatorial QSAR for ambergris fragrance compounds . J. Chem. Inf. Comput. Sci. , 44 : 582 – 595 .
  • Vapnik VN 2000 The Nature of Statistical Learning Theory, Springer NewYork
  • Kovatcheva , A , Buchbauer , G , Golbraikh , A and Wolschann , P . 2002 . QSAR Modeling of α-campholenic derivatives with sandalwood odor . J. Chem. Inf. Comput. Sci. , 43 : 259 – 266 .
  • Tropsha , A , Gramatica , P and Gombar , VK . 2003 . The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR models . QSAR Comb. Sci. , 22 : 69 – 77 .
  • Carhart , RE , Smith , DH and Venkataraghavan , R . 1985 . Atom pairs as molecular features in structure–activity studies: definition and applications . J. Chem. Inf. Comput. Sci. , 25 : 64 – 73 .
  • Shen , M , LeTiran , A , Xiao , Y , Golbraikh , A , Kohn , H and Tropsha , A . 2002 . Quantitaive structure–activity relationship analysis of functionalized amino annealing PLS methods . J. Chem. Inf. Comput. Sci. , 45 : 2811 – 2823 .
  • Golbraikh , A and Tropsha , A . 2002 . Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection . J. Comput. Aided Mol. Des. , 16 : 357 – 369 .
  • Buchbauer , G , Spreitzer , H , Zechmeister-Machhart , F , Klinsky , A , Weiss-Greiler , P and Wolschann , P . 1998 . Synthesis and olfactoric activity of keto-β-santalol and methoxy-β-santalol . Eur. J. Med. Chem. , 33 : 463 – 470 .
  • Buchbauer , G , Hillisch , A , Mraz , K and Wolschann , P . 1994 . Conformational parameters of the sandalwood-odor activity: conformational calculations on sandalwood odor Part X . Helv. Chim. Acta , 77 : 2286 – 2296 .
  • Rossiter , K . 1996 . Structure-odor relationships . Chem. Rev. , 96 : 3201 – 3240 .
  • Chastrette , M . 1997 . Trends in structure-odor relationships . SAR QSAR Environ. Res. , 3–4 : 215 – 254 .
  • Golbraikh , A and Tropsha , A . 2002 . Novel ZE-isomerism descriptors derived from molecular topology and their application to QSAR analysis . J. Chem. Inf. Comput. Sci. , 42 : 769 – 787 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.