-
2
-
-
35748978234
-
Empirical characterization of random forest variable importance measures
-
Archer, K. J.; Kimes, R. V., Empirical characterization of random forest variable importance measures. Computational Statistics & Data Analysis 2008, 52 (4), 2249-2260.
-
(2008)
Computational Statistics & Data Analysis
, vol.52
, Issue.4
, pp. 2249-2260
-
-
Archer, K.J.1
Kimes, R.V.2
-
3
-
-
33747841010
-
Pathway analysis using random forests classification and regression
-
Pang, H.; Lin, A.; Holford, M.; Enerson, B. E.; Lu, B.; Lawton, M. P.; Floyd, E.; Zhao, H., Pathway analysis using random forests classification and regression. Bioinformatics 2006, 22 (16), 2028-2036.
-
(2006)
Bioinformatics
, vol.22
, Issue.16
, pp. 2028-2036
-
-
Pang, H.1
Lin, A.2
Holford, M.3
Enerson, B.E.4
Lu, B.5
Lawton, M.P.6
Floyd, E.7
Zhao, H.8
-
4
-
-
33750398103
-
Bio3d: An R package for the comparative analysis of protein structures
-
Grant, B. J.; Rodrigues, A. P. C; ElSawy, K. M.; McCammon, J. A.; Caves, L. S. D., Bio3d: an R package for the comparative analysis of protein structures. Bioinformatics 2006, 22 (21), 2695-2696.
-
(2006)
Bioinformatics
, vol.22
, Issue.21
, pp. 2695-2696
-
-
Grant, B.J.1
Rodrigues, A.P.C.2
Elsawy, K.M.3
McCammon, J.A.4
Caves, L.S.D.5
-
5
-
-
33846818190
-
Generating, Using and Visualizing Molecular Information in R
-
Guha, R., Generating, Using and Visualizing Molecular Information in R. R News 2006, 6 (3), 28-33.
-
(2006)
R News
, vol.6
, Issue.3
, pp. 28-33
-
-
Guha, R.1
-
6
-
-
0037361967
-
The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics
-
Steinbeck, C; Han, Y.; Kuhn, S.; Horlacher, O.; Luttmann, E.; Willighagen, E., The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics. J. Chem. Inf. Comput. Sci. 2003, 43 (2), 493-500.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, Issue.2
, pp. 493-500
-
-
Steinbeck, C.1
Han, Y.2
Kuhn, S.3
Horlacher, O.4
Luttmann, E.5
Willighagen, E.6
-
7
-
-
79959975084
-
ChemMine tools: An online service for analyzing and clustering small molecules
-
Backman, T. W. H.; Cao, Y.; Girke, T., ChemMine tools: an online service for analyzing and clustering small molecules. Nucleic Acids Research 2011, 39 (suppl 2), W486-W491.
-
(2011)
Nucleic Acids Research
, vol.39
, Issue.SUPPL. 2
-
-
Backman, T.W.H.1
Cao, Y.2
Girke, T.3
-
8
-
-
48249143990
-
A compound mining framework for R
-
18596077
-
Cao, Y.; Charisi, A.; Cheng, L. C; Jiang, T.; Girke, T., Chemmine R: a compound mining framework for R. Bioinformatics 2008, 24 (18596077), 1733-1734.
-
(2008)
Bioinformatics
, vol.24
, pp. 1733-1734
-
-
Cao, Y.1
Charisi, A.2
Cheng, L.C.3
Jiang, T.4
Girke, T.5
Chemmine, R.6
-
9
-
-
0345548657
-
Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling
-
Svetnik, V.; Liaw, A.; Tong, C; Culberson, J. C; Sheridan, R. P.; Feuston, B. P., Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling. J. Chem. Inf. Comput. Sci. 2003, 43 (6), 1947-1958.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, Issue.6
, pp. 1947-1958
-
-
Svetnik, V.1
Liaw, A.2
Tong, C.3
Culberson, J.C.4
Sheridan, R.P.5
Feuston, B.P.6
-
10
-
-
33846856225
-
Random Forest Models To Predict Aqueous Solubility
-
Palmer, D. S.; O'Boyle, N. M.; Glen, R. C; Mitchell, J. B. O., Random Forest Models To Predict Aqueous Solubility. Journal of Chemical Information and Modeling 2006, 47 (1), 150-158.
-
(2006)
Journal of Chemical Information and Modeling
, vol.47
, Issue.1
, pp. 150-158
-
-
Palmer, D.S.1
O'Boyle, N.M.2
Glen, R.C.3
Mitchell, J.B.O.4
-
11
-
-
39449138204
-
Why Are Some Properties More Difficult To Predict than Others? A Study of QSPR Models of Solubility, Melting Point, and Log P
-
Hughes, L. D.; Palmer, D. S.; Nigsch, F.; Mitchell, J. B. O., Why Are Some Properties More Difficult To Predict than Others? A Study of QSPR Models of Solubility, Melting Point, and Log P. Journal of Chemical Information and Modeling 2008, 48 (1), 220-232.
-
(2008)
Journal of Chemical Information and Modeling
, vol.48
, Issue.1
, pp. 220-232
-
-
Hughes, L.D.1
Palmer, D.S.2
Nigsch, F.3
Mitchell, J.B.O.4
-
12
-
-
31444431893
-
A recursive-partitioning model for blood-brain barrier permeation
-
%U
-
Mente; Lombardo, A recursive-partitioning model for blood-brain barrier permeation. J. Comp-Aided Mol. Design 2005, 19 (7), 465-481 %U http://dx.doi.org/10.1007/s10822-005-9001-7.
-
(2005)
J. Comp-Aided Mol. Design
, vol.19
, Issue.7
, pp. 465-481
-
-
Mente1
Lombardo2
-
13
-
-
33645675081
-
A Hybrid Mixture Discriminant Analysis-Random Forest Computational Model for the Prediction of Volume of Distribution of Drugs in Human
-
Lombardo, F.; Obach, R. S.; DiCapua, F. M.; Bakken, G. A.; Lu, J.; Potter, D. M.; Gao, F.; Miller, M. D.; Zhang, Y., A Hybrid Mixture Discriminant Analysis-Random Forest Computational Model for the Prediction of Volume of Distribution of Drugs in Human. J. of Med. Chem. 2006, 49 (7), 2262-2267.
-
(2006)
J. of Med. Chem
, vol.49
, Issue.7
, pp. 2262-2267
-
-
Lombardo, F.1
Obach, R.S.2
Dicapua, F.M.3
Bakken, G.A.4
Lu, J.5
Potter, D.M.6
Gao, F.7
Miller, M.D.8
Zhang, Y.9
-
14
-
-
34447515639
-
Empirical Regioselectivity Models for Human Cytochromes P450 3A4, 2D6, and 2C9
-
Sheridan, R. P.; Korzekwa, K. R.; Torres, R. A.; Walker, M. J., Empirical Regioselectivity Models for Human Cytochromes P450 3A4, 2D6, and 2C9. J. of Med. Chem. 2007, 50 (14), 3173-3184.
-
(2007)
J. of Med. Chem
, vol.50
, Issue.14
, pp. 3173-3184
-
-
Sheridan, R.P.1
Korzekwa, K.R.2
Torres, R.A.3
Walker, M.J.4
-
15
-
-
37749023039
-
Development of in silico models for human liver microsomal stability
-
Lee, P.; Cucurull-Sanchez, L.; Lu, J.; Du, Y., Development of in silico models for human liver microsomal stability. J. Comp-Aided Mol. Design 2007, 21 (12), 665-673.
-
(2007)
J. Comp-Aided Mol. Design
, vol.21
, Issue.12
, pp. 665-673
-
-
Lee, P.1
Cucurull-Sanchez, L.2
Lu, J.3
Du, Y.4
-
17
-
-
33244474244
-
Development and Evaluation of an in Silico Model for hERG Binding
-
Song, M.; Clark, M., Development and Evaluation of an in Silico Model for hERG Binding. Journal of Chemical Information and Modeling 2005, 46 (1), 392-400.
-
(2005)
Journal of Chemical Information and Modeling
, vol.46
, Issue.1
, pp. 392-400
-
-
Song, M.1
Clark, M.2
-
18
-
-
77957730873
-
Predicting Phospholi pidosis Using Machine Learning
-
Lowe, R.; Glen, R. C; Mitchell, J. B. O., Predicting Phospholi pidosis Using Machine Learning. Molecular Pharmaceutics 2010, 7 (5), 1708-1714.
-
(2010)
Molecular Pharmaceutics
, vol.7
, Issue.5
, pp. 1708-1714
-
-
Lowe, R.1
Glen, R.C.2
Mitchell, J.B.O.3
-
19
-
-
33846857994
-
Random Forest Prediction of Mutagenicity from Empirical Physicochemical Descriptors
-
Zhang, Q.-Y.; Aires-de-Sousa, J., Random Forest Prediction of Mutagenicity from Empirical Physicochemical Descriptors. Journal of Chemical Information and Modeling 2006, 47 (1), 1-8.
-
(2006)
Journal of Chemical Information and Modeling
, vol.47
, Issue.1
, pp. 1-8
-
-
Zhang, Q.-Y.1
Aires-de-Sousa, J.2
-
20
-
-
66149131867
-
In silico Prediction of Androgenic and Nonandrogenic Compounds Using Random Forest
-
Li, Y.; Wang, Y.; Ding, J.; Wang, Y.; Chang, Y.; Zhang, S., In silico Prediction of Androgenic and Nonandrogenic Compounds Using Random Forest. QSAR & Combinatorial Science 2009, 28(4), 396-405.
-
(2009)
QSAR & Combinatorial Science
, vol.28
, Issue.4
, pp. 396-405
-
-
Li, Y.1
Wang, Y.2
Ding, J.3
Wang, Y.4
Chang, Y.5
Zhang, S.6
-
21
-
-
84855225473
-
3-adrenergic receptor agonists using BCUT descriptors
-
Hao, M.; Li, Y.; Wang, Y.; Zhang, S., A classification study of human p3-adrenergic receptor agonists using BCUT descriptors. Molecular diversity 2011, 15 (4), 877-887.
-
(2011)
Molecular Diversity
, vol.15
, Issue.4
, pp. 877-887
-
-
Hao, M.1
Li, Y.2
Wang, Y.3
Zhang, S.4
-
22
-
-
84860001254
-
Strategies to minimize CNS toxicity: In vitro high-throughput assays and computational modeling
-
Wager, T. T.; Liras, J. L.; Mente, S.; Trapa, P., Strategies to minimize CNS toxicity: in vitro high-throughput assays and computational modeling. Expert Opinion on Drug Metabolism Toxicology 2012, 8 (5), 531-542.
-
(2012)
Expert Opinion On Drug Metabolism Toxicology
, vol.8
, Issue.5
, pp. 531-542
-
-
Wager, T.T.1
Liras, J.L.2
Mente, S.3
Trapa, P.4
-
23
-
-
84862279837
-
Getting the MAX out of Computational Models: The Prediction of Unbound-Brain and Unbound-Plasma Maximum Concentrations
-
Mente, S.; Doran, A.; Wager, T. T., Getting the MAX out of Computational Models: The Prediction of Unbound-Brain and Unbound-Plasma Maximum Concentrations. ACS Medicinal Che mistry Letters 2012, 3 (6), 515-519.
-
(2012)
ACS Medicinal Che Mistry Letters
, vol.3
, Issue.6
, pp. 515-519
-
-
Mente, S.1
Doran, A.2
Wager, T.T.3
-
24
-
-
84862892418
-
3-D QSAutogrid/R: An Alternative Procedure To Build 3-D QSAR Models. Methodologies and Applications
-
Ballante, F.; Ragno, R., 3-D QSAutogrid/R: An Alternative Procedure To Build 3-D QSAR Models. Methodologies and Applications. Journal of Chemical Information and Modeling 2012, 52 (6), 1674-1685.
-
(2012)
Journal of Chemical Information and Modeling
, vol.52
, Issue.6
, pp. 1674-1685
-
-
Ballante, F.1
Ragno, R.2
-
25
-
-
12144257810
-
Derivation and Validation of Toxicophores for Mutagenicity Prediction
-
Kazius, J.; McGuire, R.; Bursi, R., Derivation and Validation of Toxicophores for Mutagenicity Prediction. J. of Med. Chem. 2004, 48 (1), 312-320.
-
(2004)
J. of Med. Chem
, vol.48
, Issue.1
, pp. 312-320
-
-
Kazius, J.1
McGuire, R.2
Bursi, R.3
-
26
-
-
0021871375
-
A computational procedure for determining energetically favorable binding sites on biologically important macro molecules
-
Goodford, P. J., A computational procedure for determining energetically favorable binding sites on biologically important macro molecules. J. of Med. Chem. 1985, 28 (7), 849-857.
-
(1985)
J. of Med. Chem
, vol.28
, Issue.7
, pp. 849-857
-
-
Goodford, P.J.1
-
27
-
-
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. Journal of the American Chemical Society 1988, 110 (18), 5959-5967.
-
(1988)
Journal of the American Chemical Society
, vol.110
, Issue.18
, pp. 5959-5967
-
-
Cramer, R.D.1
Patterson, D.E.2
Bunce, J.D.3
-
28
-
-
0027310371
-
Generating Optimal Linear P.L.S. Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D- QSAR Problems
-
Baroni, M.; Costantino, G.; Cruciani, G.; Riganelli, D.; Valigi, R.; Clementi, S., Generating Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D- QSAR Problems. Quantitative Structure-Activity Relationships 1993, 12 (1), 9-20.
-
(1993)
Quantitative Structure-Activity Relationships
, vol.12
, Issue.1
, pp. 9-20
-
-
Baroni, M.1
Costantino, G.2
Cruciani, G.3
Riganelli, D.4
Valigi, R.5
Clementi, S.6
-
29
-
-
70349932423
-
AutoDock4 and AutoDock Tools4: Automated docking with selective receptor flexibility
-
Morris, G. M.; Huey, R.; Lindstrom, W.; Sanner, M. F.; Belew, R. K.; Goodsell, D. S.; Olson, A. J., AutoDock4 and AutoDock Tools4: Automated docking with selective receptor flexibility. Journal of Computational Chemistry 2009, 30 (16), 2785-2791.
-
(2009)
Journal of Computational Chemistry
, vol.30
, Issue.16
, pp. 2785-2791
-
-
Morris, G.M.1
Huey, R.2
Lindstrom, W.3
Sanner, M.F.4
Belew, R.K.5
Goodsell, D.S.6
Olson, A.J.7
-
30
-
-
39449135396
-
The Trouble with QSAR (or How I Learned To Stop Worrying and Embrace Fallacy)
-
Johnson, S. R., The Trouble with QSAR (or How I Learned To Stop Worrying and Embrace Fallacy). Journal of Chemical Information and Modeling 2007, 48 (1), 25-26.
-
(2007)
Journal of Chemical Information and Modeling
, vol.48
, Issue.1
, pp. 25-26
-
-
Johnson, S.R.1
-
31
-
-
33746931581
-
On Outliers and Activity Cliffs Why QSAR Often Disappoints
-
Maggiora, G. M., On Outliers and Activity Cliffs Why QSAR Often Disappoints. Journal of Chemical Information and Modeling 2006, 46 (4), 1535-1535.
-
(2006)
Journal of Chemical Information and Modeling
, vol.46
, Issue.4
, pp. 1535
-
-
Maggiora, G.M.1
-
32
-
-
42149090634
-
Structure-Activity Landscape Index: Identifying and Quantifying Activity Cliffs
-
Guha, R.; Van Drie, J. H., Structure-Activity Landscape Index: Identifying and Quantifying Activity Cliffs. Journal of Chemical Information and Modeling 2008, 48 (3), 646-658.
-
(2008)
Journal of Chemical Information and Modeling
, vol.48
, Issue.3
, pp. 646-658
-
-
Guha, R.1
van Drie, J.H.2
-
33
-
-
52049114159
-
Assessing How Well a Modeling Protocol Captures a Structure-Activity Landscape
-
Guha, R.; Van Drie, J. H., Assessing How Well a Modeling Protocol Captures a Structure-Activity Landscape. Journal of Chemical Information and Modeling 2008, 48 (8), 1716-1728.
-
(2008)
Journal of Chemical Information and Modeling
, vol.48
, Issue.8
, pp. 1716-1728
-
-
Guha, R.1
van Drie, J.H.2
-
35
-
-
56249113343
-
Building Predictive Models in R Using the caret Package
-
Kuhn, M., Building Predictive Models in R Using the caret Package. Journal of Statistical Software 2008, 28 (5), 1-26.
-
(2008)
Journal of Statistical Software
, vol.28
, Issue.5
, pp. 1-26
-
-
Kuhn, M.1
-
36
-
-
84874916940
-
-
Pipeline Pilot
-
Pipeline Pilot. http://accelyrs.com/products/pipeline-pilot/.
-
-
-
-
37
-
-
84874887606
-
-
KNIME
-
KNIME. 2012.
-
(2012)
-
-
-
38
-
-
77950408373
-
CDK- Taverna: An open workflow environment for cheminformatics
-
Kuhn, T.; Willighagen, E.; Zielesny, A.; Steinbeck, C, CDK- Taverna: an open workflow environment for cheminformatics. BMC Bioinformatics 2010, 11, 159.
-
(2010)
BMC Bioinformatics
, vol.11
, pp. 159
-
-
Kuhn, T.1
Willighagen, E.2
Zielesny, A.3
Steinbeck, C.4
-
39
-
-
84865126690
-
Scientific workflow systems: Pipeline Pilot and KNIME
-
Warr W., Scientific workflow systems: Pipeline Pilot and KNIME. J. Comp-Aided Mol. Design 2012, 1-4.
-
(2012)
J. Comp-Aided Mol. Design
, pp. 1-4
-
-
Warr, W.1
-
40
-
-
84863855720
-
Google Vis: Interface between R and the Google Visualisation API
-
Gesmann, M.; Castillo, D. d., google Vis: Interface between R and the Google Visualisation API. The R Journal 2011, 3 (2), 40-44.
-
(2011)
The R Journal
, vol.3
, Issue.2
, pp. 40-44
-
-
Gesmann, M.1
Castillo, D.2
-
41
-
-
77954607480
-
Robustness and evolvability in natural chemical resistance: Identification of novel systems properties, biochemical mechanisms and regulatory interactions
-
Venancio, T. M.; Balaji, S.; Geetha, S.; Aravind, L., Robustness and evolvability in natural chemical resistance: identification of novel systems properties, biochemical mechanisms and regulatory interactions. Molecular BioSystems 2010, 6 (8), 1475-1491.
-
(2010)
Molecular BioSystems
, vol.6
, Issue.8
, pp. 1475-1491
-
-
Venancio, T.M.1
Balaji, S.2
Geetha, S.3
Aravind, L.4
-
42
-
-
77950473958
-
Kinase selectivity potential for inhibitors targeting the ATP binding site: A network analysis
-
Huang, D.; Zhou, T.; Lafleur, K.; Nevado, C; Caflisch, A., Kinase selectivity potential for inhibitors targeting the ATP binding site: a network analysis. Bioinformatics 2010, 26 (2), 198-204.
-
(2010)
Bioinformatics
, vol.26
, Issue.2
, pp. 198-204
-
-
Huang, D.1
Zhou, T.2
Lafleur, K.3
Nevado, C.4
Caflisch, A.5
-
43
-
-
84859134381
-
Methods for SAR visualization
-
Stumpfe, D.; Bajorath, J., Methods for SAR visualization. RSC Advances 2012, 2 (2), 369-378.
-
(2012)
RSC Advances
, vol.2
, Issue.2
, pp. 369-378
-
-
Stumpfe, D.1
Bajorath, J.2
-
44
-
-
79952176447
-
Design of Multitarget Activity Landscapes That Capture Hierarchical Activity Cliff Distributions
-
Dimova, D.; Wawer, M.; Wassermann, A. M.; Bajorath, J. r., Design of Multitarget Activity Landscapes That Capture Hierarchical Activity Cliff Distributions. Journal of Chemical Information and Modeling 2011, 51 (2), 258-266.
-
(2011)
Journal of Chemical Information and Modeling
, vol.51
, Issue.2
, pp. 258-266
-
-
Dimova, D.1
Wawer, M.2
Wassermann, A.M.3
Bajorath, J.4
|