-
3
-
-
10344230435
-
Molecular Similarity: A Key Technique in Molecular Informatics
-
Bender, A.; Glen, R. C. Molecular Similarity: A Key Technique in Molecular Informatics. Org. Biomol. Chem. 2004, 2, 3204-3218.
-
(2004)
Org. Biomol. Chem
, vol.2
, pp. 3204-3218
-
-
Bender, A.1
Glen, R.C.2
-
4
-
-
5344244908
-
Chemical Similarity Searching
-
Willett, P.; Barnard, J. M.; Downs, G. M. Chemical Similarity Searching. J. Chem. Inf. Comput. Sci. 1998, 38, 983-996.
-
(1998)
J. Chem. Inf. Comput. Sci
, vol.38
, pp. 983-996
-
-
Willett, P.1
Barnard, J.M.2
Downs, G.M.3
-
5
-
-
0037068532
-
-
Martin, Y. C.; Kofron, J. L.; Traphagen, L. M. Do Structurally Similar Molecules Have Similar Biological Activity? J. Med. Chem. 2002, 45, 4350-4358.
-
Martin, Y. C.; Kofron, J. L.; Traphagen, L. M. Do Structurally Similar Molecules Have Similar Biological Activity? J. Med. Chem. 2002, 45, 4350-4358.
-
-
-
-
6
-
-
0001232509
-
On the Properties of Bit String-Based Measures of Chemical Similarity
-
Flower, D. R. On the Properties of Bit String-Based Measures of Chemical Similarity. J. Chem. Inf. Comput. Sci. 1998, 38, 379-386.
-
(1998)
J. Chem. Inf. Comput. Sci
, vol.38
, pp. 379-386
-
-
Flower, D.R.1
-
7
-
-
0033615007
-
The Hidden Component of Size in Two-Dimensional Fragment Descriptors: Side Effects on Sampling in Bioactive Libraries
-
Dixon, S. L.; Koehler, R. T. The Hidden Component of Size in Two-Dimensional Fragment Descriptors: Side Effects on Sampling in Bioactive Libraries. J. Med. Chem. 1999, 42, 2887-2900.
-
(1999)
J. Med. Chem
, vol.42
, pp. 2887-2900
-
-
Dixon, S.L.1
Koehler, R.T.2
-
8
-
-
0000166488
-
Similarity and Dissimilarity: A Medicinal Chemist's View
-
Kubinyi, H. Similarity and Dissimilarity: A Medicinal Chemist's View. Perspect. Drug Discovery Des. 1998, 9-11, 225-252.
-
(1998)
Perspect. Drug Discovery Des
, vol.9-11
, pp. 225-252
-
-
Kubinyi, H.1
-
9
-
-
20444407684
-
There Is no Such Thing as 'Diversity'!
-
Roth, H. J. There Is no Such Thing as 'Diversity'! Curr. Opin. Chem. Biol. 2005, 9, 293-295.
-
(2005)
Curr. Opin. Chem. Biol
, vol.9
, pp. 293-295
-
-
Roth, H.J.1
-
10
-
-
0032149905
-
Feature Trees: A New Molecular Similarity Measure Based on Tree Matching
-
Rarey, M.; Dixon, J. S. Feature Trees: A New Molecular Similarity Measure Based on Tree Matching. J. Comput.-Aided Mol. Des. 1998, 12, 471-490.
-
(1998)
J. Comput.-Aided Mol. Des
, vol.12
, pp. 471-490
-
-
Rarey, M.1
Dixon, J.S.2
-
11
-
-
0037361940
-
Similarity Searching Using Reduced Graphs
-
Gillet, V. J.; Willett, P.; Bradshaw, J. Similarity Searching Using Reduced Graphs. J. Chem. Inf. Comput. Sci. 2003, 43, 338-345.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 338-345
-
-
Gillet, V.J.1
Willett, P.2
Bradshaw, J.3
-
12
-
-
1842690601
-
Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naive Bayesian Classifier
-
Bender, A.; Mussa, H. Y.; Glen, R. C.; Reiling, S. Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naive Bayesian Classifier. J. Chem. Inf. Comput. Sci. 2004, 44, 170-178.
-
(2004)
J. Chem. Inf. Comput. Sci
, vol.44
, pp. 170-178
-
-
Bender, A.1
Mussa, H.Y.2
Glen, R.C.3
Reiling, S.4
-
13
-
-
1842679452
-
Molecular Similarity Analysis and Virtual Screening by Mapping of Consensus Positions in Binary-Transformed Chemical Descriptor Spaces with Variable Dimensionality
-
Godden, J. W.; Furr, J. R.; Xue, L.; Stahura, F. L.; Bajorath, J. Molecular Similarity Analysis and Virtual Screening by Mapping of Consensus Positions in Binary-Transformed Chemical Descriptor Spaces with Variable Dimensionality. J. Chem. Inf. Comput. Sci. 2004, 44, 21-29.
-
(2004)
J. Chem. Inf. Comput. Sci
, vol.44
, pp. 21-29
-
-
Godden, J.W.1
Furr, J.R.2
Xue, L.3
Stahura, F.L.4
Bajorath, J.5
-
14
-
-
33645658325
-
Determination and Mapping of Activity-Specific Descriptor Value Ranges for the Identification of Active Compounds
-
Eckert, H.; Bajorath, J. Determination and Mapping of Activity-Specific Descriptor Value Ranges for the Identification of Active Compounds. J. Med. Chem. 2006, 49, 2284-2293.
-
(2006)
J. Med. Chem
, vol.49
, pp. 2284-2293
-
-
Eckert, H.1
Bajorath, J.2
-
15
-
-
33746883889
-
Mapping Algorithms for Molecular Similarity Analysis and Ligand-Based Virtual Screening: Design of DynaMAD and Comparison with MAD and DMC
-
Eckert, H.; Vogt, I.; Bajorath, J. Mapping Algorithms for Molecular Similarity Analysis and Ligand-Based Virtual Screening: Design of DynaMAD and Comparison with MAD and DMC. J. Chem. Inf. Model. 2006, 46, 1623-1634.
-
(2006)
J. Chem. Inf. Model
, vol.46
, pp. 1623-1634
-
-
Eckert, H.1
Vogt, I.2
Bajorath, J.3
-
16
-
-
0036567220
-
-
Fligner, M. A.; Verducci, J. S.; Blower, P. E. A Modification of the Jaccard-Tanimoto Similarity Index for Diverse Selection of Chemical Compounds Using Binary Strings. Technometrics 2002, 44, 110-119.
-
Fligner, M. A.; Verducci, J. S.; Blower, P. E. A Modification of the Jaccard-Tanimoto Similarity Index for Diverse Selection of Chemical Compounds Using Binary Strings. Technometrics 2002, 44, 110-119.
-
-
-
-
17
-
-
0037361941
-
Combination of Fingerprint-Based Similarity Coefficients Using Data Fusion
-
Salim, N.; Holliday, J.; Willett, P. Combination of Fingerprint-Based Similarity Coefficients Using Data Fusion. J. Chem. Inf. Comput. Sci. 2003, 43, 435-442.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 435-442
-
-
Salim, N.1
Holliday, J.2
Willett, P.3
-
18
-
-
27544441634
-
Enhancing the Effectiveness of Similarity-Based Virtual Screening Using Nearest-Neighbor Information
-
Hert, J.; Willett, P.; Wilton, D. J.; Acklin, P.; Azzaoui, K.; Jacoby, E.; Schuffenhauer, A. Enhancing the Effectiveness of Similarity-Based Virtual Screening Using Nearest-Neighbor Information. J. Med. Chem. 2005, 48, 7049-7054.
-
(2005)
J. Med. Chem
, vol.48
, pp. 7049-7054
-
-
Hert, J.1
Willett, P.2
Wilton, D.J.3
Acklin, P.4
Azzaoui, K.5
Jacoby, E.6
Schuffenhauer, A.7
-
19
-
-
0037363598
-
Comparison of Ranking Methods for Virtual Screening in Lead-Discovery Programs
-
Wilton, D.; Willett, P.; Lawson, K.; Mullier, G. Comparison of Ranking Methods for Virtual Screening in Lead-Discovery Programs. J. Chem. Inf. Comput. Sci. 2003, 43, 469-474.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 469-474
-
-
Wilton, D.1
Willett, P.2
Lawson, K.3
Mullier, G.4
-
20
-
-
10244222365
-
Comparison of Topological Descriptors for Similarity-Based Virtual Screening Using Multiple Bioactive Reference Structures
-
Hert, J.; Willett, P.; Wilton, D. J.; Acklin, P.; Azzaoui, K.; Jacoby, E.; Schuffenhauer, A. Comparison of Topological Descriptors for Similarity-Based Virtual Screening Using Multiple Bioactive Reference Structures. Org. Biomol. Chem. 2004, 2, 3256-3266.
-
(2004)
Org. Biomol. Chem
, vol.2
, pp. 3256-3266
-
-
Hert, J.1
Willett, P.2
Wilton, D.J.3
Acklin, P.4
Azzaoui, K.5
Jacoby, E.6
Schuffenhauer, A.7
-
21
-
-
2942700377
-
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
-
Hert, J.; Willett, P.; Wilton, D. J. Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures. J. Chem. Inf. Comput. Sci. 2004, 44, 1177-1185.
-
(2004)
J. Chem. Inf. Comput. Sci
, vol.44
, pp. 1177-1185
-
-
Hert, J.1
Willett, P.2
Wilton, D.J.3
-
22
-
-
0033576680
-
Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins
-
Charifson, P. S.; Corkery, J. J.; Murcko, M. A.; Walters, W. P. Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins. J. Med. Chem. 1999, 42, 5100-5109.
-
(1999)
J. Med. Chem
, vol.42
, pp. 5100-5109
-
-
Charifson, P.S.1
Corkery, J.J.2
Murcko, M.A.3
Walters, W.P.4
-
23
-
-
0033669056
-
Combination of Molecular Similarity Measures Using Data Fusion
-
Ginn, C. M. R.; Willett, P.; Bradshaw, J. Combination of Molecular Similarity Measures Using Data Fusion. Perspect. Drug Discovery Des. 2000, 20, 1-16.
-
(2000)
Perspect. Drug Discovery Des
, vol.20
, pp. 1-16
-
-
Ginn, C.M.R.1
Willett, P.2
Bradshaw, J.3
-
25
-
-
0037566107
-
Chain Letters & Evolutionary Histories
-
Bennett, C. H.; Li, M.; Ma, B. Chain Letters & Evolutionary Histories. Sci. Am. 2003, 288, 76-81.
-
(2003)
Sci. Am
, vol.288
, pp. 76-81
-
-
Bennett, C.H.1
Li, M.2
Ma, B.3
-
27
-
-
0038284954
-
Data Compression and Learning in Time Sequences Analysis
-
Puglisi, A.; Benedetto, D.; Caglioti, E.; Loreto, V.; Vulpiani, A. Data Compression and Learning in Time Sequences Analysis. Physica D 2003, 180, 92-107.
-
(2003)
Physica D
, vol.180
, pp. 92-107
-
-
Puglisi, A.1
Benedetto, D.2
Caglioti, E.3
Loreto, V.4
Vulpiani, A.5
-
28
-
-
1542370036
-
Using Literal and Grammatical Statistics for Authorship Attribution
-
Kukushkina, O. V.; Polikarpov, A. A.; Khmelev, D. V. Using Literal and Grammatical Statistics for Authorship Attribution. Probl. Inf. Transm. (Engl. Transl.) 2001, 37, 172-184.
-
(2001)
Probl. Inf. Transm. (Engl. Transl.)
, vol.37
, pp. 172-184
-
-
Kukushkina, O.V.1
Polikarpov, A.A.2
Khmelev, D.V.3
-
31
-
-
3042606353
-
Shared Information and Program Plagiarism Detection
-
Chen, X.; Francia, B.; Li, M.; McKinnon, B.; Seker, A. Shared Information and Program Plagiarism Detection. IEEE Trans. Inf. Theory 2004, 50, 1545-1551.
-
(2004)
IEEE Trans. Inf. Theory
, vol.50
, pp. 1545-1551
-
-
Chen, X.1
Francia, B.2
Li, M.3
McKinnon, B.4
Seker, A.5
-
32
-
-
11844294062
-
Algorithmic Clustering of Music Based on String Compression
-
Cilibrasi, R.; Vitanyi, P.; de Wolf, R. Algorithmic Clustering of Music Based on String Compression. Comput. Music J. 2004, 28, 49-67.
-
(2004)
Comput. Music J
, vol.28
, pp. 49-67
-
-
Cilibrasi, R.1
Vitanyi, P.2
de Wolf, R.3
-
33
-
-
0034890615
-
-
Chen, X.; Kwong, S.; Li, M. A Compression Algorithm for DNA Sequences. IEEE Eng. Med. Biol. 2001, 20, 61-66.
-
Chen, X.; Kwong, S.; Li, M. A Compression Algorithm for DNA Sequences. IEEE Eng. Med. Biol. 2001, 20, 61-66.
-
-
-
-
34
-
-
0035102453
-
An Information-Based Sequence Distance and Its Application to Whole Mitochondria! Genome Phylogeny
-
Li, M.; Badger, J. H.; Chen, X.; Kwong, S.; Kearney, P.; Zhang, H. Y. An Information-Based Sequence Distance and Its Application to Whole Mitochondria! Genome Phylogeny. Bioinformatics 2001, 17, 149-154.
-
(2001)
Bioinformatics
, vol.17
, pp. 149-154
-
-
Li, M.1
Badger, J.H.2
Chen, X.3
Kwong, S.4
Kearney, P.5
Zhang, H.Y.6
-
35
-
-
85142123969
-
-
Chen, X.; Li, M.; Ma, B.; Tromp, J. DNACompress: Fast and Effective DNA Sequence Compression. Bioinformatics 2002, 18, 1696-1698.
-
Chen, X.; Li, M.; Ma, B.; Tromp, J. DNACompress: Fast and Effective DNA Sequence Compression. Bioinformatics 2002, 18, 1696-1698.
-
-
-
-
36
-
-
85142149939
-
-
Otu, H. H.; Sayood, K. A New Sequence Distance Measure for Phylogenetic Tree Construction. Bioinformatics 2003, 19, 2122-2130.
-
Otu, H. H.; Sayood, K. A New Sequence Distance Measure for Phylogenetic Tree Construction. Bioinformatics 2003, 19, 2122-2130.
-
-
-
-
37
-
-
15944396106
-
Missing the Forest for the Trees: Phylogenetic Compression and Its Implications for Inferring Complex Evolutionary Histories
-
Ane, C.; Sanderson, M. J. Missing the Forest for the Trees: Phylogenetic Compression and Its Implications for Inferring Complex Evolutionary Histories. Syst. Biol. 2005, 54, 146-157.
-
(2005)
Syst. Biol
, vol.54
, pp. 146-157
-
-
Ane, C.1
Sanderson, M.J.2
-
38
-
-
32544454688
-
Application of Compression-Based Distance Measures to Protein Sequence Classification: A Methodological Study
-
Kocsor, A.; Kertesz-Farkas, A.; Kajan, L.; Pongor, S. Application of Compression-Based Distance Measures to Protein Sequence Classification: A Methodological Study. Bioinformatics 2006, 22, 407-412.
-
(2006)
Bioinformatics
, vol.22
, pp. 407-412
-
-
Kocsor, A.1
Kertesz-Farkas, A.2
Kajan, L.3
Pongor, S.4
-
39
-
-
2442662802
-
Measuring the Similarity of Protein Structures by Means of the Universal Similarity Metric
-
Krasnogor, N.; Pelta, D. A. Measuring the Similarity of Protein Structures by Means of the Universal Similarity Metric. Bioinformatics 2004, 20, 1015-1021.
-
(2004)
Bioinformatics
, vol.20
, pp. 1015-1021
-
-
Krasnogor, N.1
Pelta, D.A.2
-
40
-
-
0023965741
-
-
Weininger, D. Smiles, a Chemical Language and Information-System. 1. Introduction to Methodology and Encoding Rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
-
Weininger, D. Smiles, a Chemical Language and Information-System. 1. Introduction to Methodology and Encoding Rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
-
-
-
-
41
-
-
18344367660
-
LINGO, an Efficient Holographie Text Based Method To Calculate Biophysical Properties and Intermolecular Similarities
-
Vidal, D.; Thormann, M.; Pons, M. LINGO, an Efficient Holographie Text Based Method To Calculate Biophysical Properties and Intermolecular Similarities. J. Chem. Inf. Model. 2005, 45, 386-393.
-
(2005)
J. Chem. Inf. Model
, vol.45
, pp. 386-393
-
-
Vidal, D.1
Thormann, M.2
Pons, M.3
-
42
-
-
33646238921
-
-
Vidal, D.; Thormann, M.; Pons, M. A Novel Search Engine for Virtual Screening of Very Large Databases. J. Chem. Inf. Model. 2006, 46, 836-843.
-
Vidal, D.; Thormann, M.; Pons, M. A Novel Search Engine for Virtual Screening of Very Large Databases. J. Chem. Inf. Model. 2006, 46, 836-843.
-
-
-
-
43
-
-
33644512739
-
Why Relevant Chemical Information Cannot Be Exchanged without Disclosing Structures
-
Filimonov, D.; Poroikov, V. Why Relevant Chemical Information Cannot Be Exchanged without Disclosing Structures. J. Comput.-Aided Mol. Des. 2005, 19, 705-713.
-
(2005)
J. Comput.-Aided Mol. Des
, vol.19
, pp. 705-713
-
-
Filimonov, D.1
Poroikov, V.2
-
44
-
-
33750336399
-
Finite State Machines, and Fast Similarity Searching
-
Grant, J. A.; Haigh, J. A.; Pickup, B. T.; Nicholls, A.; Sayle, R. A. Lingos, Finite State Machines, and Fast Similarity Searching. J. Chem. Inf. Model. 2006, 46, 1912-1918.
-
(2006)
J. Chem. Inf. Model
, vol.46
, pp. 1912-1918
-
-
Grant, J.A.1
Haigh, J.A.2
Pickup, B.T.3
Nicholls, A.4
Sayle, R.5
Lingos, A.6
-
45
-
-
33845722289
-
Predicting Chemical Activity from SMILES
-
Karwath, A.; DeRaedt, L. SMIREP: Predicting Chemical Activity from SMILES. J. Chem. Inf. Model. 2006, 46, 6, 2432-2444.
-
(2006)
J. Chem. Inf. Model
, vol.46
, Issue.6
, pp. 2432-2444
-
-
Karwath, A.1
DeRaedt2
SMIREP, L.3
-
46
-
-
0032124110
-
Information Distance
-
Bennett, C. H.; Gacs, P.; Li, M.; Vitanyi, F. M. B.; Zurek, W. H. Information Distance. IEEE Trans. Inf. Theory 1998, 44, 1407-1423.
-
(1998)
IEEE Trans. Inf. Theory
, vol.44
, pp. 1407-1423
-
-
Bennett, C.H.1
Gacs, P.2
Li, M.3
Vitanyi, F.M.B.4
Zurek, W.H.5
-
47
-
-
10644294829
-
The Similarity Metric
-
Li, M.; Chen, X.; Li, X.; Ma, B.; Vitanyi, P. M. B. The Similarity Metric. IEEE Trans. Inf. Theory 2004, 50, 3250-3264.
-
(2004)
IEEE Trans. Inf. Theory
, vol.50
, pp. 3250-3264
-
-
Li, M.1
Chen, X.2
Li, X.3
Ma, B.4
Vitanyi, P.M.B.5
-
49
-
-
0017493286
-
A Universal Algorithm for Sequential Data Compression
-
Ziv, J.; Lempel, A. A Universal Algorithm for Sequential Data Compression. IEEE Trans. Inf. Theory 1977, 23, 337-343.
-
(1977)
IEEE Trans. Inf. Theory
, vol.23
, pp. 337-343
-
-
Ziv, J.1
Lempel, A.2
-
50
-
-
33846869162
-
-
Burrows, M.; Wheeler, D. J. A Block-sorting Lossless Data Compression Algorithm; Digital Equipment Corporation: 1994; p 124.
-
Burrows, M.; Wheeler, D. J. A Block-sorting Lossless Data Compression Algorithm; Digital Equipment Corporation: 1994; p 124.
-
-
-
-
51
-
-
33846887278
-
-
accessed Aug 31, 2006
-
CompLearn. http://www.complearn.org/ (accessed Aug 31, 2006).
-
CompLearn
-
-
-
52
-
-
20444410410
-
Virtual Screening of Molecular Databases Using a Support Vector Machine
-
Jorissen, R. N.; Gilson, M. K. Virtual Screening of Molecular Databases Using a Support Vector Machine. J. Chem. Inf. Model. 2005, 45, 549-561.
-
(2005)
J. Chem. Inf. Model
, vol.45
, pp. 549-561
-
-
Jorissen, R.N.1
Gilson, M.K.2
-
53
-
-
33745359822
-
The Blue Obelisk-Interoperability in Chemical Informatics
-
Guha, R.; Howard, M. T.; Hutchison, G. R.; Murray-Rust, P.; Rzepa, H.; Steinbeck, C.; Wegner, J.; Willighagen, E. L. The Blue Obelisk-Interoperability in Chemical Informatics. J. Chem. Inf. Model. 2006, 40, 991-998.
-
(2006)
J. Chem. Inf. Model
, vol.40
, pp. 991-998
-
-
Guha, R.1
Howard, M.T.2
Hutchison, G.R.3
Murray-Rust, P.4
Rzepa, H.5
Steinbeck, C.6
Wegner, J.7
Willighagen, E.L.8
-
54
-
-
33846887497
-
-
accessed Aug 31, 2006
-
JOELib. http://sourceforge.net/projects/joelib/ (accessed Aug 31, 2006).
-
-
-
-
55
-
-
33846869161
-
Interpretable Correlation Descriptors for Quantitative Structure - Activity Relationships
-
Submitted for publication
-
Melville, J. L.; Hirst, J. D. TMACC: Interpretable Correlation Descriptors for Quantitative Structure - Activity Relationships. Submitted for publication.
-
-
-
Melville, J.L.1
Hirst, J.2
TMACC, D.3
-
56
-
-
84858924680
-
-
accessed Aug 31, 2006
-
Daylight Theory: Fingerprints, http://www.daylight.com/dayhtml/doc/ theory/theory.finger.html (accessed Aug 31, 2006).
-
Daylight Theory: Fingerprints
-
-
-
57
-
-
26944443036
-
-
Bender, A.; Glen, R. C. A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication. J. Chem. Inf. Model. 2005, 45, 1369-1375.
-
Bender, A.; Glen, R. C. A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication. J. Chem. Inf. Model. 2005, 45, 1369-1375.
-
-
-
-
58
-
-
0038170311
-
Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins
-
Schuffenhauer, A.; Floersheim, P.; Acklin, P.; Jacoby, E. Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins. J. Chem. Inf. Comput. Sci. 2003, 43, 391-405.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 391-405
-
-
Schuffenhauer, A.1
Floersheim, P.2
Acklin, P.3
Jacoby, E.4
-
59
-
-
5444268169
-
Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients
-
Whittle, M.; Gillet, V. J.; Willett, P.; Alex, A.; Loesel, J. Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients. J. Chem. Inf. Model. 2004, 44, 1840-1848.
-
(2004)
J. Chem. Inf. Model
, vol.44
, pp. 1840-1848
-
-
Whittle, M.1
Gillet, V.J.2
Willett, P.3
Alex, A.4
Loesel, J.5
-
60
-
-
17144385534
-
Virtual Screening Workflow Development Guided by the "Receiver Operating Characteristic" Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4
-
Triballeau, N.; Acher, F.; Brabet, I.; Pin, J. P.; Bertrand, H. O. Virtual Screening Workflow Development Guided by the "Receiver Operating Characteristic" Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4. J. Med. Chem. 2005, 48, 2534-2547.
-
(2005)
J. Med. Chem
, vol.48
, pp. 2534-2547
-
-
Triballeau, N.1
Acher, F.2
Brabet, I.3
Pin, J.P.4
Bertrand, H.O.5
-
61
-
-
14644390912
-
Using AUC and Accuracy in Evaluating Learning Algorithms
-
Huang, J.; Ling, C. X. Using AUC and Accuracy in Evaluating Learning Algorithms. IEEE Trans. Knowl. Data Eng. 2005, 17, 299-310.
-
(2005)
IEEE Trans. Knowl. Data Eng
, vol.17
, pp. 299-310
-
-
Huang, J.1
Ling, C.X.2
-
62
-
-
0003562954
-
-
Hand, D. J.; Till, R. J. A Simple Generalisation of the Area Under the ROC Curve for Multiple Class Classification Problems. Mach. Learn. 2001, 45, 171-186.
-
Hand, D. J.; Till, R. J. A Simple Generalisation of the Area Under the ROC Curve for Multiple Class Classification Problems. Mach. Learn. 2001, 45, 171-186.
-
-
-
-
63
-
-
30144440914
-
Receiver Operating Characteristics Curves and Related Decision Measures: A Tutorial
-
Brown, C. D.; Davis, H. T. Receiver Operating Characteristics Curves and Related Decision Measures: A Tutorial. Chemom. Intell. Lab, Syst. 2006, 80, 24-38.
-
(2006)
Chemom. Intell. Lab, Syst
, vol.80
, pp. 24-38
-
-
Brown, C.D.1
Davis, H.T.2
-
64
-
-
0024664539
-
2. Algorithm for Generation of Unique Smiles Notation
-
Weininger, D.; Weininger, A.; Weininger, J. L. Smiles. 2. Algorithm for Generation of Unique Smiles Notation. J. Chem. Inf. Comput. Sci. 1989, 29, 97-101.
-
(1989)
J. Chem. Inf. Comput. Sci
, vol.29
, pp. 97-101
-
-
Weininger, D.1
Weininger, A.2
Weininger, J.3
Smiles, L.4
-
65
-
-
33846870672
-
-
accessed Aug 31, 2006
-
PubChem. http://pubchem.ncbi.nlm.nih.gov (accessed Aug 31, 2006).
-
PubChem
-
-
-
66
-
-
0021405335
-
Data-Compression Using Adaptive Coding and Partial String Matching
-
Cleary, J. G.; Witten, I. H. Data-Compression Using Adaptive Coding and Partial String Matching. IEEE Trans. Commun. 1984, 32, 396-402.
-
(1984)
IEEE Trans. Commun
, vol.32
, pp. 396-402
-
-
Cleary, J.G.1
Witten, I.H.2
-
67
-
-
4544274009
-
Dictionary-Based Methods for Information Extraction
-
Baronchelli, A.; Caglioti, E.; Loreto, V.; Pizzi, E. Dictionary-Based Methods for Information Extraction. Physica A 2004, 342, 294-300.
-
(2004)
Physica A
, vol.342
, pp. 294-300
-
-
Baronchelli, A.1
Caglioti, E.2
Loreto, V.3
Pizzi, E.4
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