-
1
-
-
0034307909
-
Predicting human safety: Screening and computational approaches
-
Johnson, D. E.; Wolfgang, G. H. I. Predicting Human Safety: Screening and Computational Approaches. Drug Discovery Today 2000, 5 (10), 445-454.
-
(2000)
Drug Discovery Today
, vol.5
, Issue.10
, pp. 445-454
-
-
Johnson, D.E.1
Wolfgang, G.H.I.2
-
2
-
-
26944446576
-
Keynote review: In vitro safety pharmacology profiling: An essential tool for successful drug development
-
Whitebread, S.; Hamonb, J.; Bojanica, D.; Urban, L. Keynote Review: In Vitro Safety Pharmacology Profiling: An Essential Tool for Successful Drug Development. Drug Discovery Today 2005, 10, 1421-1433.
-
(2005)
Drug Discovery Today
, vol.10
, pp. 1421-1433
-
-
Whitebread, S.1
Hamonb, J.2
Bojanica, D.3
Urban, L.4
-
3
-
-
27744471093
-
Drug-induced torsades de pointes: The evolving role of pharmacogenetics
-
Fitzgerald, P. T.; Ackerman, M. J. Drug-Induced Torsades de Pointes: The Evolving Role of Pharmacogenetics. Heart Rhythm 2005, 2 (Suppl. 2), 30-37.
-
(2005)
Heart Rhythm
, vol.2
, Issue.SUPPL. 2
, pp. 30-37
-
-
Fitzgerald, P.T.1
Ackerman, M.J.2
-
4
-
-
0038471102
-
The impact of drug-induced QT interval prolongation on drug discovery and development
-
Fermini, B.; Fossa, A. A. The Impact of Drug-Induced QT Interval Prolongation on Drug Discovery and Development. Nat. Rev. Drug Discovery 2003, 2, 439-447.
-
(2003)
Nat. Rev. Drug Discovery
, vol.2
, pp. 439-447
-
-
Fermini, B.1
Fossa, A.A.2
-
5
-
-
0036258115
-
Safety of non-antiarrhythmic drugs that prolong the QT interval or induce torsades de pointes: An overview
-
De Ponti, F.; Poluzzi, E.; Cavalli, A.; Recanatini, M.; Montanaro, N. Safety of Non-antiarrhythmic Drugs That Prolong the QT Interval or Induce Torsades de Pointes: An Overview. Drug Saf. 2002, 25, 263-286.
-
(2002)
Drug Saf.
, vol.25
, pp. 263-286
-
-
De Ponti, F.1
Poluzzi, E.2
Cavalli, A.3
Recanatini, M.4
Montanaro, N.5
-
6
-
-
0036589825
-
Progress in computational methods for the prediction of ADMET properties
-
Clark, D. E.; Grootenhuis, P. D. Progress in Computational Methods for the Prediction of ADMET Properties. Curr. Opin. Drug Discovery Dev. 2002, 5 (3), 389-390.
-
(2002)
Curr. Opin. Drug Discovery Dev.
, vol.5
, Issue.3
, pp. 389-390
-
-
Clark, D.E.1
Grootenhuis, P.D.2
-
7
-
-
13344259235
-
In silico antitarget screening
-
Recanatini, M.; Bottegoni, G.; Cavalli, A. In Silico Antitarget Screening. Drug Discovery Today Technol. 2004, 1, 209-215.
-
(2004)
Drug Discovery Today Technol.
, vol.1
, pp. 209-215
-
-
Recanatini, M.1
Bottegoni, G.2
Cavalli, A.3
-
8
-
-
0005910987
-
The correlation of biological activity of plant growth-regulators and chloromycetin derivatives with hammett constants and partition coefficients
-
Hansch, C.; Muir, R. M.; Fujita, T.; Maloney, C. F.; Streich, M. The Correlation of Biological Activity of Plant Growth-Regulators and Chloromycetin Derivatives with Hammett Constants and Partition Coefficients. J. Am. Chem. Soc. 1963, 85, 2817-1824.
-
(1963)
J. Am. Chem. Soc.
, vol.85
, pp. 2817-11824
-
-
Hansch, C.1
Muir, R.M.2
Fujita, T.3
Maloney, C.F.4
Streich, M.5
-
9
-
-
0141882047
-
History and evolution of the pharmacophore concept in computer-aided drug design
-
Guner, F. History and Evolution of the Pharmacophore Concept in Computer-Aided Drug Design. Curr. Top. Med. Chem. 2002, 2, 1321-1332.
-
(2002)
Curr. Top. Med. Chem.
, vol.2
, pp. 1321-1332
-
-
Guner, F.1
-
11
-
-
3242888975
-
Integrating virtual screening in lead discovery
-
Oprea, T. I.; Matter, H. Integrating virtual screening in lead discovery, Curr. Opin. Chem. Biol. 2004, 8(4), 349-58.
-
(2004)
Curr. Opin. Chem. Biol.
, vol.8
, Issue.4
, pp. 349-358
-
-
Oprea, T.I.1
Matter, H.2
-
12
-
-
0035144872
-
Data mining tool for chemical data
-
King, R. D.; Srinivasan, A.; Dehaspe, L. Warmr: A Data Mining Tool for Chemical Data. J. Comput.-Aided Mol. Des. 2001, 15, 173-181.
-
(2001)
J. Comput.-aided Mol. Des.
, vol.15
, pp. 173-181
-
-
King, R.D.1
Srinivasan, A.2
Dehaspe, L.3
Warmr, A.4
-
13
-
-
0038255018
-
Chemoinformatics and drug discovery
-
Xu, J.; Hagler, A. Chemoinformatics and Drug Discovery. Molecules 2002, 7, 566-600.
-
(2002)
Molecules
, vol.7
, pp. 566-600
-
-
Xu, J.1
Hagler, A.2
-
14
-
-
0034740222
-
Drug design by machine learning: Support vector machines for pharmaceutical data analysis
-
Burbidge, R.; Trotter, M.; Buxton, B.; Holden, S. Drug Design by Machine Learning: Support Vector Machines for Pharmaceutical Data Analysis. Comput. Chem. 2002, 26, 5-14.
-
(2002)
Comput. Chem.
, vol.26
, pp. 5-14
-
-
Burbidge, R.1
Trotter, M.2
Buxton, B.3
Holden, S.4
-
15
-
-
34547984408
-
Frequent sub-structure-based approaches for classifying chemical compounds
-
Edmonton, Canada
-
Deshpande, M.; Kuramochi, M.; Karypis, G. Frequent Sub-Structure-Based Approaches for Classifying Chemical Compounds. Proceedings of the 8th International Conference on Knowledge Discovery and Data Mining, Edmonton, Canada, 2002, 35-42.
-
(2002)
Proceedings of the 8th International Conference on Knowledge Discovery and Data Mining
, pp. 35-42
-
-
Deshpande, M.1
Kuramochi, M.2
Karypis, G.3
-
16
-
-
22144466197
-
A support vector machine approach to classify human cytochrome P450 3A4 inhibitors
-
Kriegl, J. M.; Arnhold, T.; Beck, B.; Fox, T. A Support Vector Machine Approach To Classify Human Cytochrome P450 3A4 Inhibitors. J. Comput.-Aided Mol. Des. 2005, 19, 189-201.
-
(2005)
J. Comput.-aided Mol. Des.
, vol.19
, pp. 189-201
-
-
Kriegl, J.M.1
Arnhold, T.2
Beck, B.3
Fox, T.4
-
17
-
-
2442700335
-
Prediction of torsade causing potential of drugs by support vector machine approach
-
Yap, C. W.; Cai, C. Z.; Xue, Y.; Chen, Y. Z. Prediction of Torsade Causing Potential of Drugs by Support Vector Machine Approach. Toxicol. Sci. 2004, 79, 170-177.
-
(2004)
Toxicol. Sci.
, vol.79
, pp. 170-177
-
-
Yap, C.W.1
Cai, C.Z.2
Xue, Y.3
Chen, Y.Z.4
-
18
-
-
28844500372
-
Application of Support Vector Machine (SVM) for prediction toxic activity of different data sets
-
Zhao, C. Y.; Zhang, H. X.; Zhang, X. Y.; Liu, M. C.; Hu, Z. D.; Fan, B. T. Application of Support Vector Machine (SVM) for Prediction Toxic Activity of Different Data Sets. Toxicology 2006, 217, 105-119.
-
(2006)
Toxicology
, vol.217
, pp. 105-119
-
-
Zhao, C.Y.1
Zhang, H.X.2
Zhang, X.Y.3
Liu, M.C.4
Hu, Z.D.5
Fan, B.T.6
-
19
-
-
27144489164
-
A tutorial on support vector machines for pattern recognition
-
Burges, C. J. C. A Tutorial on Support Vector Machines for Pattern Recognition. Data Min. Knowl. Discuss. 1998, 2, 127-167.
-
(1998)
Data Min. Knowl. Discuss.
, vol.2
, pp. 127-167
-
-
Burges, C.J.C.1
-
20
-
-
34249753618
-
Support vector networks
-
Cortes, C.; Vapnik. V. Support Vector Networks. Mach. Learn. 1995, 20, 273-297.
-
(1995)
Mach. Learn.
, vol.20
, pp. 273-297
-
-
Cortes, C.1
Vapnik, V.2
-
21
-
-
33845740785
-
-
accessed Sept 2006
-
Arizona CERT. http://www.arizonacert.org/medical-pros/drug-lists/drug- lists.htm (accessed Sept 2006).
-
-
-
-
22
-
-
33845739814
-
-
accessed Sept 2006
-
TdP Data Set. http://toxsci.oxfordjournals.org/cgi/content/full/kfh082/ DC1 (accessed Sept 2006).
-
TdP Data Set
-
-
-
24
-
-
0037606114
-
Ligand-info, searching for similar small compounds using index profiles
-
von Grotthuss, M.; Pas, J.; Rychlewski, L. Ligand-Info, Searching for Similar Small Compounds Using Index Profiles. BMC Bioinf. 2003, 19, 1041-1042.
-
(2003)
BMC Bioinf.
, vol.19
, pp. 1041-1042
-
-
Von Grotthuss, M.1
Pas, J.2
Rychlewski, L.3
-
25
-
-
33845730855
-
-
accessed Sept 2006
-
Ligand.Info. http://ligand.info/ (accessed Sept 2006).
-
-
-
-
26
-
-
33845733212
-
-
accessed Sept 2006
-
Openbabel-1.100.2. http://sourceforge.net/project/showfiles.php?group_id= 40728) (accessed Sept 2006).
-
Openbabel-1.100.2
-
-
-
27
-
-
4544385908
-
An efficient algorithm for discovering frequent subgraphs
-
Kuramochi, M.; Karypis, G. An Efficient Algorithm for Discovering Frequent Subgraphs. IEEE Trans. Knowl. Data Eng. 2004, 16 (9), 1038-1051.
-
(2004)
IEEE Trans. Knowl. Data Eng.
, vol.16
, Issue.9
, pp. 1038-1051
-
-
Kuramochi, M.1
Karypis, G.2
-
29
-
-
33845797554
-
-
accessed Sept 2006
-
PAFI Toolkit, http://glaros.dtc.umn.edu/gkhome/pafi/overview (accessed Sept 2006).
-
PAFI Toolkit
-
-
-
30
-
-
44249103857
-
-
accessed Sept 2006
-
SMARTS Tutorial. http://www.daylight.com/dayhtml_tutorials/languages/ smarts/index.html (accessed Sept 2006).
-
SMARTS Tutorial
-
-
-
31
-
-
33845810099
-
-
accessed Sept 2006
-
OELib. http://sourceforge.net/project/showfiles.php?group_id= 40728&package_id=100796&release_id=197201 (accessed Sept 2006).
-
OELib.
-
-
-
32
-
-
8344269524
-
Data mining and knowledge discovery in predictive toxicology
-
Helma, C. Data Mining and Knowledge Discovery in Predictive Toxicology. SAR QSAR Environ. Res. 2004, 15 (5-6), 367-383.
-
(2004)
SAR QSAR Environ. Res.
, vol.15
, Issue.5-6
, pp. 367-383
-
-
Helma, C.1
-
34
-
-
26944502019
-
Specificity prediction of adenylation domains in Nonribosomal Peptide Synthetases (NRPS) using Transductive Support Vector Machines (TSVMs)
-
Rausch C.; Weber T.; Kohlbacher O.; Wohlleben W.; Huson D. H.; Specificity Prediction of Adenylation Domains in Nonribosomal Peptide Synthetases (NRPS) using Transductive Support Vector Machines (TSVMs). Nucleic Acids Res. 2005, 33 (18), 5799-808.
-
(2005)
Nucleic Acids Res.
, vol.33
, Issue.18
, pp. 5799-5808
-
-
Rausch, C.1
Weber, T.2
Kohlbacher, O.3
Wohlleben, W.4
Huson, D.H.5
-
35
-
-
33845746330
-
-
accessed Sept 2006
-
Arizona CERT. http://www.arizonacert.org/medical-pros/drug-lists/browse- drug-list.cfm?alpha=Z (accessed Sept 2006).
-
-
-
-
36
-
-
0034710933
-
A structural basis for drug-induced long QT syndrome
-
Mitcheson, J. S.; Chen, J.; Lin, M.; Culberson, C.; Sanguinetti, M. C. A Structural Basis for Drug-Induced Long QT Syndrome. Proc. Natl. Acad. Sci. 2000, 97 (22), 12329-12333.
-
(2000)
Proc. Natl. Acad. Sci.
, vol.97
, Issue.22
, pp. 12329-12333
-
-
Mitcheson, J.S.1
Chen, J.2
Lin, M.3
Culberson, C.4
Sanguinetti, M.C.5
-
37
-
-
33845770848
-
Molecular mechanisms for drug interactions with hERG that cause long QT syndrome
-
Stansfeld, P. J.; Sutcliffe, M. J.; Mitchenson, J. S. Molecular Mechanisms for Drug Interactions with hERG that Cause Long QT Syndrome. Expert Opin. Drug Metab. Toxicol. 2006, 2 (1), 81-94.
-
(2006)
Expert Opin. Drug Metab. Toxicol.
, vol.2
, Issue.1
, pp. 81-94
-
-
Stansfeld, P.J.1
Sutcliffe, M.J.2
Mitchenson, J.S.3
-
38
-
-
0033952902
-
Molecular determinant of high-affinity dofetilide binding to HERG1 expressed in xenopus oocytes: Involvement of S6 sites
-
Lees-Miller, J. P.; Duan, Y.; Teng, G. Q.; Duff, H. J. Molecular Determinant of High-Affinity Dofetilide Binding to HERG1 Expressed in Xenopus Oocytes: Involvement of S6 sites. Mol. Pharmacol. 2000, 57 (2), 367-374.
-
(2000)
Mol. Pharmacol.
, vol.57
, Issue.2
, pp. 367-374
-
-
Lees-Miller, J.P.1
Duan, Y.2
Teng, G.Q.3
Duff, H.J.4
-
39
-
-
1642370447
-
Physicochemical features of the HERG channel drug binding site
-
Epub Dec 29, 2003
-
Fernandez, D.; Ghanta, A.; Kauffman, G. W.; Sanguinetti, M. C. Physicochemical Features of the HERG Channel Drug Binding Site. J. Biol. Chem. 2004, 279 (11), 10120-10127; Epub Dec 29, 2003.
-
(2004)
J. Biol. Chem.
, vol.279
, Issue.11
, pp. 10120-10127
-
-
Fernandez, D.1
Ghanta, A.2
Kauffman, G.W.3
Sanguinetti, M.C.4
-
40
-
-
84880685154
-
The predictive toxicology evaluation challenge
-
Srinivasan, A.; King, R. D.; Muggleton, S. H.; Sternberg, M. The Predictive Toxicology Evaluation Challenge. Proceedings of the Fifteenth International Joint Conference on Artificial Intelligence ({IJCAI}-97, 1-6.
-
Proceedings of the Fifteenth International Joint Conference on Artificial Intelligence {IJCAI}-97
, pp. 1-6
-
-
Srinivasan, A.1
King, R.D.2
Muggleton, S.H.3
Sternberg, M.4
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