-
1
-
-
0039709953
-
Use of topological descriptors in chromatographic chiral separations
-
de Julian-Ortiz, J.; Garcia-Domenech, R.; Gálvez Alvarez, J.; Soler Roca, R.; Garca-March, F.; Antón-Fos, G. Use of topological descriptors in chromatographic chiral separations J. Chromatogr., A 1996, 719, 37-44
-
(1996)
J. Chromatogr., A
, vol.719
, pp. 37-44
-
-
De Julian-Ortiz, J.1
Garcia-Domenech, R.2
Gálvez Alvarez, J.3
Soler Roca, R.4
Garca-March, F.5
Antón-Fos, G.6
-
2
-
-
0037208307
-
QSAR modeling using chirality descriptors derived from molecular topology
-
Golbraikh, A.; Tropsha, A. QSAR modeling using chirality descriptors derived from molecular topology J. Chem. Inf. Comput. Sci. 2002, 43, 144-154
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 144-154
-
-
Golbraikh, A.1
Tropsha, A.2
-
3
-
-
0023751431
-
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
-
Cramer, R. D.; Patterson, D. E.; Bunce, J. D. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins J. Am. Chem. Soc. 1988, 110, 5959-5967
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 5959-5967
-
-
Cramer, R.D.1
Patterson, D.E.2
Bunce, J.D.3
-
4
-
-
33845758116
-
Physicochemical stereodescriptors of atomic chiral centers
-
Zhang, Q.; Aires-de Sousa, J. Physicochemical stereodescriptors of atomic chiral centers J. Chem. Inf. Model. 2006, 46, 2278-2287
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 2278-2287
-
-
Zhang, Q.1
Aires-De Sousa, J.2
-
5
-
-
1842639395
-
The signature molecular descriptor. 4. Canonizing molecules using extended valence sequences
-
Faulon, J.-L.; Collins, M. J.; Carr, R. D. The signature molecular descriptor. 4. Canonizing molecules using extended valence sequences J. Chem. Inf. Comput. Sci. 2004, 44, 427-436
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 427-436
-
-
Faulon, J.-L.1
Collins, M.J.2
Carr, R.D.3
-
6
-
-
0038579386
-
The signature molecular descriptor. 1. Using extended valence sequences in QSAR and QSPR studies
-
Faulon, J.-L.; Visco, D. P.; Pophale, R. S. The signature molecular descriptor. 1. Using extended valence sequences in QSAR and QSPR studies J. Chem. Inf. Comp. Sci. 2003, 43, 707-720
-
(2003)
J. Chem. Inf. Comp. Sci.
, vol.43
, pp. 707-720
-
-
Faulon, J.-L.1
Visco, D.P.2
Pophale, R.S.3
-
7
-
-
72949101619
-
Interpretation of nonlinear QSAR models applied to Ames mutagenicity data
-
Carlsson, L.; Helgee, E. A.; Boyer, S. Interpretation of nonlinear QSAR models applied to Ames mutagenicity data J. Chem. Inf. Model. 2009, 49, 2551-2558
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 2551-2558
-
-
Carlsson, L.1
Helgee, E.A.2
Boyer, S.3
-
8
-
-
35248878598
-
Algorithm for advanced canonical coding of planar chemical structures that considers stereochemical and symmetric information
-
Koichi, S.; Iwata, S.; Uno, T.; Koshino, H.; Satoh, H. Algorithm for advanced canonical coding of planar chemical structures that considers stereochemical and symmetric information J. Chem. Inf. Model. 2007, 47, 1734-1746
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 1734-1746
-
-
Koichi, S.1
Iwata, S.2
Uno, T.3
Koshino, H.4
Satoh, H.5
-
9
-
-
0035903748
-
Cahn-Ingold-Prelog descriptors of absolute configuration for carbon cages
-
Rassat, A.; Fowler, P. W.; de La Vaissière, B. Cahn-Ingold-Prelog descriptors of absolute configuration for carbon cages Chemistry 2001, 7, 3985-3991
-
(2001)
Chemistry
, vol.7
, pp. 3985-3991
-
-
Rassat, A.1
Fowler, P.W.2
De La Vaissière, B.3
-
11
-
-
78651287426
-
DrugBank 3.0: A comprehensive resource for 'omics' research on drugs
-
Knox, C.; Law, V.; Jewison, T.; Liu, P.; Ly, S.; Frolkis, A.; Pon, A.; Banco, K.; Mak, C.; Neveu, V.; Djoumbou, Y.; Eisner, R.; Guo, A. C. C.; Wishart, D. S. DrugBank 3.0: A comprehensive resource for 'omics' research on drugs Nucleic Acids Res. 2011, 39, D1035-D1041
-
(2011)
Nucleic Acids Res.
, vol.39
-
-
Knox, C.1
Law, V.2
Jewison, T.3
Liu, P.4
Ly, S.5
Frolkis, A.6
Pon, A.7
Banco, K.8
Mak, C.9
Neveu, V.10
Djoumbou, Y.11
Eisner, R.12
Guo, A.C.C.13
Wishart, D.S.14
-
12
-
-
0002443066
-
Isomorphism of Planar Graphs
-
Miller, R. E. Thatcher, J. W. Plenum Press: New York
-
Hopcroft, J. E.; Tarjan, R. E. Isomorphism of Planar Graphs. In Complexity of Computer Computations; Miller, R. E.; Thatcher, J. W., Eds.; Plenum Press: New York, 1972; pp 131-152.
-
(1972)
Complexity of Computer Computations
, pp. 131-152
-
-
Hopcroft, J.E.1
Tarjan, R.E.2
-
13
-
-
27744585251
-
An open standard for chemical structure representation: The IUPAC chemical identifier
-
Stein, S. E.; Heller, S. R.; Tchekhovskoi, D. An open standard for chemical structure representation: The IUPAC chemical identifier Proc. 2003 Int. Chem. Inf. Conf. 2003, 131-143
-
(2003)
Proc. 2003 Int. Chem. Inf. Conf.
, pp. 131-143
-
-
Stein, S.E.1
Heller, S.R.2
Tchekhovskoi, D.3
-
14
-
-
84876582992
-
-
The Fullerene Structure Database. (accessed December 1, 2012)
-
The Fullerene Structure Database. http://www.jcrystal.com/ (accessed December 1, 2012).
-
-
-
-
15
-
-
38549126643
-
KEGG for linking genomes to life and the environment
-
Kanehisa, M.; Araki, M.; Goto, S.; Hattori, M.; Hirakawa, M.; Itoh, M.; Katayama, T.; Kawashima, S.; Okuda, S.; Tokimatsu, T.; Yamanishi, Y. KEGG for linking genomes to life and the environment Nucleic Acids Res. 2008, 36, D480-484
-
(2008)
Nucleic Acids Res.
, vol.36
, pp. 480-484
-
-
Kanehisa, M.1
Araki, M.2
Goto, S.3
Hattori, M.4
Hirakawa, M.5
Itoh, M.6
Katayama, T.7
Kawashima, S.8
Okuda, S.9
Tokimatsu, T.10
Yamanishi, Y.11
-
16
-
-
11244352554
-
Kernlab -An S4 Package for Kernel Methods in R
-
Karatzoglou, A.; Smola, A.; Hornik, K.; Zeileis, A. kernlab-An S4 Package for Kernel Methods in R J. Stat. Soft. 2004, 11, 1-20
-
(2004)
J. Stat. Soft.
, vol.11
, pp. 1-20
-
-
Karatzoglou, A.1
Smola, A.2
Hornik, K.3
Zeileis, A.4
-
17
-
-
0033061564
-
An extensive ecdysteroid CoMFA
-
Dinan, L.; Hormann, R.; Fujimoto, T. An extensive ecdysteroid CoMFA J.Comput.-Aided Mol. Des. 1999, 13, 185-207
-
(1999)
J.Comput.-Aided Mol. Des.
, vol.13
, pp. 185-207
-
-
Dinan, L.1
Hormann, R.2
Fujimoto, T.3
-
18
-
-
79955702502
-
LIBSVM: A Library for Support Vector Machines
-
(accessed April 1, 2013). -27:27
-
Chang, C.-C.; Lin, C.-J. LIBSVM: A Library for Support Vector Machines. ACM Transactions on Intelligent Systems and Technology, 2011, 2, 27:1-27:27. http://www.csie.ntu.edu.tw/cjlin/libsvm/ (accessed April 1, 2013).
-
(2011)
ACM Transactions on Intelligent Systems and Technology
, vol.2
, pp. 271-327
-
-
Chang, C.-C.1
Lin, C.-J.2
-
19
-
-
4043129529
-
Development of QSAR models to predict and interpret the biological activity of artemisinin analogues
-
Guha, R.; Jurs, P. C. Development of QSAR models to predict and interpret the biological activity of artemisinin analogues J. Chem. Inf. Comput. Sci. 2004, 44, 1440-1449
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1440-1449
-
-
Guha, R.1
Jurs, P.C.2
-
20
-
-
84876574354
-
-
Pipeline Pilot. (accessed September 17, 2012)
-
Pipeline Pilot. http://accelrys.com/products/pipeline-pilot (accessed September 17, 2012).
-
-
-
-
21
-
-
33846829987
-
The pls package: Principal component and partial least squares regression in R
-
Mevik, B.-H.; Wehrens, R. The pls package: Principal component and partial least squares regression in R J. Stat. Soft. 2007, 18, 1-24
-
(2007)
J. Stat. Soft.
, vol.18
, pp. 1-24
-
-
Mevik, B.-H.1
Wehrens, R.2
-
22
-
-
77955353890
-
Molecular signatures-based prediction of enzyme promiscuity
-
Carbonell, P.; Faulon, J.-L. L. Molecular signatures-based prediction of enzyme promiscuity Bioinformatics 2010, 26, 2012-2019
-
(2010)
Bioinformatics
, vol.26
, pp. 2012-2019
-
-
Carbonell, P.1
Faulon, J.-L.L.2
-
23
-
-
38349114038
-
Genome scale enzyme metabolite and drug target interaction predictions using the signature molecular descriptor
-
Faulon, J.-L.; Misra, M.; Martin, S.; Sale, K.; Sapra, R. Genome scale enzyme metabolite and drug target interaction predictions using the signature molecular descriptor Bioinformatics 2008, 24, 225-233
-
(2008)
Bioinformatics
, vol.24
, pp. 225-233
-
-
Faulon, J.-L.1
Misra, M.2
Martin, S.3
Sale, K.4
Sapra, R.5
-
24
-
-
84948075566
-
Reaction Network Generation
-
1 st ed. Faulon, J.-L. Bender, A. Chapman and Hall/CRC: Boca Raton, FL
-
Faulon, J.-L.; Carbonell, P. Reaction Network Generation. In Handbook of Chemoinformatics Algorithms, 1 st ed.; Faulon, J.-L.; Bender, A., Eds.; Chapman and Hall/CRC: Boca Raton, FL, 2010; pp 317-342.
-
(2010)
Handbook of Chemoinformatics Algorithms
, pp. 317-342
-
-
Faulon, J.-L.1
Carbonell, P.2
-
25
-
-
84870984474
-
QSAR investigation of NaV1.7 active compounds using the SVM/Signature approach and the Bioclipse Modeling platform
-
Norinder, U.; Ek, M. E. QSAR investigation of NaV1.7 active compounds using the SVM/Signature approach and the Bioclipse Modeling platform Bioorg. Med. Chem. Lett. 2013, 23, 361-263
-
(2013)
Bioorg. Med. Chem. Lett.
, vol.23
, pp. 361-263
-
-
Norinder, U.1
Ek, M.E.2
|