-
1
-
-
72949101619
-
Interpretation of nonlinear QSAR models applied to Ames mutagenicity data
-
Carlsson, L. et al. (2009) Interpretation of nonlinear QSAR models applied to Ames mutagenicity data. J. Chem. Inf. Model., 49, 2551-2558.
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 2551-2558
-
-
Carlsson, L.1
-
3
-
-
0038579386
-
The signature molecular descriptor: Part 1. Using extended valence sequences in QSAR and QSPR studies
-
Faulon, J. et al. (2003) The signature molecular descriptor: part 1. Using extended valence sequences in QSAR and QSPR studies. J. Chem. Inf. Comput. Sci., 43, 707-720.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 707-720
-
-
Faulon, J.1
-
4
-
-
28744458859
-
Bioconductor: Open software development for computational biology and bioinformatics
-
Gentleman, R.C. et al. (2004) Bioconductor: open software development for computational biology and bioinformatics. Genome Biol., 5, R80.
-
(2004)
Genome Biol.
, vol.5
-
-
Gentleman, R.C.1
-
5
-
-
70349910465
-
Benchmark data set for in silico prediction of Ames muta-genicity
-
Hansen, K. et al. (2009) Benchmark data set for in silico prediction of Ames muta-genicity. J. Chem. Inf. Model., 49, 2077-2081.
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 2077-2081
-
-
Hansen, K.1
-
6
-
-
77957352833
-
Jmol- A paradigm shift in crystallographic visualization
-
Hanson, R.M. (2010) Jmol- A paradigm shift in crystallographic visualization. J. Appl. Crystallogr., 43 (5 Part 2), 1250-1260.
-
(2010)
J. Appl. Crystallogr.
, vol.43
, Issue.5 PART 2
, pp. 1250-1260
-
-
Hanson, R.M.1
-
7
-
-
78651287426
-
DrugBank 3.0: A comprehensive resource for 'omics' research on drugs
-
Knox, C. et al. (2011) DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res., 39, D1035-D1041.
-
(2011)
Nucleic Acids Res.
, vol.39
-
-
Knox, C.1
-
8
-
-
0002024882
-
JChemPaint - Using the collaborative forces of the internet to develop a free editor for 2D chemical structures
-
Krause, S. et al. (2000) JChemPaint-using the collaborative forces of the internet to develop a free editor for 2D chemical structures. Molecules, 5, 93-98. (Pubitemid 38990174)
-
(2000)
Molecules
, vol.5
, Issue.1
, pp. 93-98
-
-
Krause, S.1
Willighagen, E.2
Steinbeck, C.3
-
9
-
-
0345040873
-
Classification and regression by randomForest
-
Liaw, A. and Wiener, M. (2002) Classification and regression by randomForest. R News, 2, 18-22.
-
(2002)
R News
, vol.2
, pp. 18-22
-
-
Liaw, A.1
Wiener, M.2
-
10
-
-
10244255212
-
Taverna: A tool for the composition and enactment of bioinformatics workflows
-
DOI 10.1093/bioinformatics/bth361
-
Oinn, T. et al. (2004) Taverna: a tool for the composition and enactment of bioinformatics workflows. Bioinformatics, 20, 3045-3054. (Pubitemid 39619196)
-
(2004)
Bioinformatics
, vol.20
, Issue.17
, pp. 3045-3054
-
-
Oinn, T.1
Addis, M.2
Ferris, J.3
Marvin, D.4
Senger, M.5
Greenwood, M.6
Carver, T.7
Glover, K.8
Pocock, M.R.9
Wipat, A.10
Li, P.11
-
11
-
-
79961135005
-
-
R Development Core Team. R Foundation for Statistical Computing, Vienna, Austria. ISBN 3-900051-07-0
-
R Development Core Team. (2011) R: A Language and Environment for Statistical Computing. R Foundation for Statistical Computing, Vienna, Austria. ISBN 3-900051-07-0.
-
(2011)
R: A Language and Environment for Statistical Computing
-
-
-
12
-
-
79952709519
-
PROC: An open-source package for R and S+ to analyze and compare ROC curves
-
Robin, X. et al. (2011) pROC: an open-source package for R and S+ to analyze and compare ROC curves. BMC Bioinformatics, 12, 77.
-
(2011)
BMC Bioinformatics
, vol.12
, pp. 77
-
-
Robin, X.1
-
13
-
-
33749011163
-
The NCI60 human tumour cell line anticancer drug screen
-
DOI 10.1038/nrc1951, PII NRC1951
-
Shoemaker, R.H. (2006) The NCI60 human tumour cell line anticancer drug screen. Nat. Rev. Cancer, 6, 813-823. (Pubitemid 44450469)
-
(2006)
Nature Reviews Cancer
, vol.6
, Issue.10
, pp. 813-823
-
-
Shoemaker, R.H.1
-
14
-
-
33847772616
-
Bioclipse: An open source workbench for chemo-and bioinformatics
-
Spjuth, O. et al. (2007) Bioclipse: an open source workbench for chemo-and bioinformatics. BMC Bioinformatics, 8, 59.
-
(2007)
BMC Bioinformatics
, vol.8
, pp. 59
-
-
Spjuth, O.1
-
15
-
-
74049154443
-
Bioclipse 2: A scriptable integration platform for the life sciences
-
Spjuth, O. et al. (2009) Bioclipse 2: a scriptable integration platform for the life sciences. BMC Bioinformatics, 10, 397.
-
(2009)
BMC Bioinformatics
, vol.10
, pp. 397
-
-
Spjuth, O.1
-
16
-
-
77954978807
-
Towards interoperable and reproducible QSAR analyses: Exchange of datasets
-
Spjuth, O. et al. (2010) Towards interoperable and reproducible QSAR analyses: exchange of datasets. J. Cheminform., 2, 5.
-
(2010)
J. Cheminform.
, vol.2
, pp. 5
-
-
Spjuth, O.1
-
17
-
-
80051962255
-
Integrated decision support for assessing chemical liabilities
-
Spjuth, O. et al. (2011) Integrated decision support for assessing chemical liabilities. J. Chem. Inf. Model., 51, 1840-1847.
-
(2011)
J. Chem. Inf. Model.
, vol.51
, pp. 1840-1847
-
-
Spjuth, O.1
-
18
-
-
0037361967
-
The Chemistry Development Kit (CDK): An open-source java library for chemo-and bioinformatics
-
Steinbeck, C. et al. (2003) The Chemistry Development Kit (CDK): an open-source java library for chemo-and bioinformatics. J. Chem. Inf. Comput. Sci., 43, 493-500.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 493-500
-
-
Steinbeck, C.1
-
19
-
-
37249065124
-
Generating conformer ensembles using a multiobjective genetic algorithm
-
DOI 10.1021/Ci6005646
-
Vainio, M.J. and Johnson, M.S. (2007) Generating conformer ensembles using a multiobjective genetic algorithm. J. Chem. Inf. Model, 47, 2462-2474. (Pubitemid 350275111)
-
(2007)
Journal of Chemical Information and Modeling
, vol.47
, Issue.6
, pp. 2462-2474
-
-
Vainio, M.J.1
Johnson, M.S.2
-
21
-
-
84865126690
-
Scientific workflow systems: Pipeline pilot and KNIME
-
Warr, W.A. (2012) Scientific workflow systems: pipeline pilot and KNIME. J. Comput. Aided Mol. Des., 26, 801-804.
-
(2012)
J. Comput. Aided Mol. Des.
, vol.26
, pp. 801-804
-
-
Warr, W.A.1
-
22
-
-
84879984716
-
Linking the resource description framework to cheminformatics and proteochemometrics
-
Willighagen, E. et al. (2011) Linking the resource description framework to cheminformatics and proteochemometrics. J. Biomed. Semantics, 2 (Suppl. 1), S6.
-
(2011)
J. Biomed. Semantics
, vol.2
, Issue.SUPPL. 1
-
-
Willighagen, E.1
|