-
1
-
-
3042703047
-
Virtual screening methods that complement high-throughput screening
-
Stahura F.L., and Bajorath J. Virtual screening methods that complement high-throughput screening. Comb. Chem. High Throughput Screen. 7 (2004) 259-269
-
(2004)
Comb. Chem. High Throughput Screen.
, vol.7
, pp. 259-269
-
-
Stahura, F.L.1
Bajorath, J.2
-
2
-
-
0002606755
-
Virtual screening - an overview
-
Walters W.P., et al. Virtual screening - an overview. Drug Discov. Today 3 (1998) 160-178
-
(1998)
Drug Discov. Today
, vol.3
, pp. 160-178
-
-
Walters, W.P.1
-
3
-
-
84956731896
-
-
Böhm H.-J., and Schneider G. (Eds), Wiley-VCH
-
In: Böhm H.-J., and Schneider G. (Eds). Virtual Screening for Bioactive Molecules (2000), Wiley-VCH
-
(2000)
Virtual Screening for Bioactive Molecules
-
-
-
6
-
-
33845379303
-
Atom pairs as molecular-features in structure activity studies - definition and applications
-
Carhart R.E., et al. Atom pairs as molecular-features in structure activity studies - definition and applications. J. Chem. Inf. Comput. Sci. 25 (1985) 64-73
-
(1985)
J. Chem. Inf. Comput. Sci.
, vol.25
, pp. 64-73
-
-
Carhart, R.E.1
-
7
-
-
0002728955
-
Implementation of nearest-neighbour searching in an online chemical structure search system
-
Willett P., et al. Implementation of nearest-neighbour searching in an online chemical structure search system. J. Chem. Inf. Comput. Sci. 26 (1986) 36-41
-
(1986)
J. Chem. Inf. Comput. Sci.
, vol.26
, pp. 36-41
-
-
Willett, P.1
-
9
-
-
10244231694
-
-
Gasteiger J., and Engel T. (Eds), Wiley-VCH
-
In: Gasteiger J., and Engel T. (Eds). Chemoinformatics: A Textbook (2003), Wiley-VCH
-
(2003)
Chemoinformatics: A Textbook
-
-
-
11
-
-
0342645323
-
Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection
-
Brown R.D., and Martin Y.C. Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection. J. Chem. Inf. Comput. Sci. 36 (1996) 572-584
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 572-584
-
-
Brown, R.D.1
Martin, Y.C.2
-
12
-
-
5244364312
-
The information content of 2D and 3D structural descriptors relevant to ligand-receptor binding
-
Brown R.D., and Martin Y.C. The information content of 2D and 3D structural descriptors relevant to ligand-receptor binding. J. Chem. Inf. Comput. Sci. 37 (1997) 1-9
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 1-9
-
-
Brown, R.D.1
Martin, Y.C.2
-
13
-
-
0037068532
-
Do structurally similar molecules have similar biological activities?
-
Martin Y.C., et al. Do structurally similar molecules have similar biological activities?. J. Med. Chem. 45 (2002) 4350-4358
-
(2002)
J. Med. Chem.
, vol.45
, pp. 4350-4358
-
-
Martin, Y.C.1
-
14
-
-
0036827080
-
Performance of similarity measures in 2D fragment-based similarity searching: comparison of structural descriptors and similarity coefficients
-
Chen X., and Reynolds C.H. Performance of similarity measures in 2D fragment-based similarity searching: comparison of structural descriptors and similarity coefficients. J. Chem. Inf. Comput. Sci. 42 (2002) 1407-1414
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 1407-1414
-
-
Chen, X.1
Reynolds, C.H.2
-
15
-
-
10044263240
-
Similarity to molecules in the training set is a good discriminator for prediction accuracy in QSAR
-
Sheridan R.P., et al. Similarity to molecules in the training set is a good discriminator for prediction accuracy in QSAR. J. Chem. Inf. Comput. Sci. 44 (2004) 1912-1928
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1912-1928
-
-
Sheridan, R.P.1
-
16
-
-
12144283651
-
Hit-directed nearest-neighbor searching
-
Shanmugasundaram V., et al. Hit-directed nearest-neighbor searching. J. Med. Chem. 48 (2005) 240-248
-
(2005)
J. Med. Chem.
, vol.48
, pp. 240-248
-
-
Shanmugasundaram, V.1
-
17
-
-
20444404916
-
Assessing the reliability of a QSAR model's predictions
-
He L., and Jurs P.C. Assessing the reliability of a QSAR model's predictions. J. Mol. Graph. Model. 23 (2005) 503-523
-
(2005)
J. Mol. Graph. Model.
, vol.23
, pp. 503-523
-
-
He, L.1
Jurs, P.C.2
-
18
-
-
33644862638
-
Scaffold hopping through virtual screening using 2D and 3D similarity descriptors: ranking, voting, and consensus scoring
-
Zhang Q., and Muegge I. Scaffold hopping through virtual screening using 2D and 3D similarity descriptors: ranking, voting, and consensus scoring. J. Med. Chem. 49 (2006) 1536-1548
-
(2006)
J. Med. Chem.
, vol.49
, pp. 1536-1548
-
-
Zhang, Q.1
Muegge, I.2
-
20
-
-
5344244908
-
Chemical similarity searching
-
Willett P., et al. Chemical similarity searching. J. Chem. Inf. Comput. Sci. 38 (1998) 983-996
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 983-996
-
-
Willett, P.1
-
22
-
-
10344230435
-
Molecular similarity: a key technique in molecular informatics
-
Bender A., and Glen R.C. Molecular similarity: a key technique in molecular informatics. Org. Biomol. Chem. 2 (2004) 3204-3218
-
(2004)
Org. Biomol. Chem.
, vol.2
, pp. 3204-3218
-
-
Bender, A.1
Glen, R.C.2
-
23
-
-
0030943408
-
Selecting optimally diverse compounds from structure databases: a validation study of two-dimensional and three-dimensional molecular descriptors
-
Matter H. Selecting optimally diverse compounds from structure databases: a validation study of two-dimensional and three-dimensional molecular descriptors. J. Med. Chem. 40 (1997) 1219-1229
-
(1997)
J. Med. Chem.
, vol.40
, pp. 1219-1229
-
-
Matter, H.1
-
24
-
-
0001696622
-
Similarity searching in files of three-dimensional chemical structures: Analysis of the BIOSTER database using two-dimensional fingerprints and molecular field descriptors
-
Schuffenhauer A., et al. Similarity searching in files of three-dimensional chemical structures: Analysis of the BIOSTER database using two-dimensional fingerprints and molecular field descriptors. J. Chem. Inf. Comput. Sci. 40 (2000) 295-307
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 295-307
-
-
Schuffenhauer, A.1
-
25
-
-
0035950118
-
Measuring molecular similarity and diversity: total pharmacophore diversity
-
Makara G.M. Measuring molecular similarity and diversity: total pharmacophore diversity. J. Med. Chem. 44 (2001) 3563-3571
-
(2001)
J. Med. Chem.
, vol.44
, pp. 3563-3571
-
-
Makara, G.M.1
-
26
-
-
0036740917
-
Why do we need so many chemical similarity search methods?
-
Sheridan R.P., and Kearsley S.K. Why do we need so many chemical similarity search methods?. Drug Discov. Today 7 (2002) 903-911
-
(2002)
Drug Discov. Today
, vol.7
, pp. 903-911
-
-
Sheridan, R.P.1
Kearsley, S.K.2
-
27
-
-
0037142339
-
Suitability of molecular descriptors for database mining. A comparative analysis
-
Cruciani G., et al. Suitability of molecular descriptors for database mining. A comparative analysis. J. Med. Chem. 45 (2002) 2685-2694
-
(2002)
J. Med. Chem.
, vol.45
, pp. 2685-2694
-
-
Cruciani, G.1
-
28
-
-
9744222830
-
A 3D similarity method for scaffold hopping from known drugs or natural ligands to new chemotypes
-
Jenkins J.L., et al. A 3D similarity method for scaffold hopping from known drugs or natural ligands to new chemotypes. J. Med. Chem. 47 (2004) 6144-6159
-
(2004)
J. Med. Chem.
, vol.47
, pp. 6144-6159
-
-
Jenkins, J.L.1
-
29
-
-
11144222535
-
"Lead hopping". Validation of topomer similarity as a superior predictor of similar biological activities
-
Cramer R.D., et al. "Lead hopping". Validation of topomer similarity as a superior predictor of similar biological activities. J. Med. Chem. 47 (2004) 6777-6791
-
(2004)
J. Med. Chem.
, vol.47
, pp. 6777-6791
-
-
Cramer, R.D.1
-
31
-
-
0003989041
-
-
Dean P.M., and Lewis R.A. (Eds), Kluwer
-
In: Dean P.M., and Lewis R.A. (Eds). Molecular Diversity in Drug Design (1999), Kluwer
-
(1999)
Molecular Diversity in Drug Design
-
-
-
33
-
-
33645265985
-
Clustering methods and their uses in computational chemistry
-
Downs G.M., and Barnard J.M. Clustering methods and their uses in computational chemistry. Reviews in Computational Chemistry 18 (2002) 1-40
-
(2002)
Reviews in Computational Chemistry
, vol.18
, pp. 1-40
-
-
Downs, G.M.1
Barnard, J.M.2
-
34
-
-
84906444628
-
-
Gillet, V.J. and Willett, P. (2006 in press) Compound selection using measures of similarity and dissimilarity. In Comprehensive Medicinal Chemistry, Elsevier, 2006
-
-
-
-
35
-
-
0036606511
-
Biol- and chemo-informatics beyond data management: crucial challenges and future opportunities
-
Stahura F.L., and Bajorath J. Biol- and chemo-informatics beyond data management: crucial challenges and future opportunities. Drug Discov. Today 7 (2002) S41-S47
-
(2002)
Drug Discov. Today
, vol.7
-
-
Stahura, F.L.1
Bajorath, J.2
-
36
-
-
0036835460
-
Integration of virtual and high-throughput screening
-
Bajorath J. Integration of virtual and high-throughput screening. Nat. Rev. Drug Discov. 1 (2002) 882-894
-
(2002)
Nat. Rev. Drug Discov.
, vol.1
, pp. 882-894
-
-
Bajorath, J.1
-
37
-
-
0001535816
-
Combinatorial preferences affect molecular similarity/diversity calculations using binary fingerprints and Tanimoto coefficients
-
Godden J.W., et al. Combinatorial preferences affect molecular similarity/diversity calculations using binary fingerprints and Tanimoto coefficients. J. Chem. Inf. Comput. Sci. 40 (2000) 163-166
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 163-166
-
-
Godden, J.W.1
-
38
-
-
0035324939
-
Fingerprint scaling increases the probability of identifying molecules with similar activity in virtual screening calculations
-
Xue L., et al. Fingerprint scaling increases the probability of identifying molecules with similar activity in virtual screening calculations. J. Chem. Inf. Comput. Sci. 41 (2001) 746-753
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 746-753
-
-
Xue, L.1
-
39
-
-
28944454140
-
Anatomy of fingerprint search calculations on structurally diverse sets of active compounds
-
Godden J.W., et al. Anatomy of fingerprint search calculations on structurally diverse sets of active compounds. J. Chem. Inf. Model. 45 (2006) 1812-1819
-
(2006)
J. Chem. Inf. Model.
, vol.45
, pp. 1812-1819
-
-
Godden, J.W.1
-
40
-
-
0001577643
-
Chemical similarity using physiochemical property descriptors
-
Kearsley S.K., et al. Chemical similarity using physiochemical property descriptors. J. Chem. Inf. Comput. Sci. 36 (1996) 118-127
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 118-127
-
-
Kearsley, S.K.1
-
41
-
-
0001639610
-
Chemical similarity using geometric atom pair descriptors
-
Sheridan R.P., et al. Chemical similarity using geometric atom pair descriptors. J. Chem. Inf. Comput. Sci. 36 (1996) 128-136
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 128-136
-
-
Sheridan, R.P.1
-
42
-
-
0001060216
-
The centroid approximation for mixtures: calculating similarity and deriving structure-activity relationships
-
Sheridan R.P. The centroid approximation for mixtures: calculating similarity and deriving structure-activity relationships. J. Chem. Inf. Comput. Sci. 40 (2000) 1456-1469
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1456-1469
-
-
Sheridan, R.P.1
-
43
-
-
0036025428
-
The most common chemical replacements in drug-like compounds
-
Sheridan R.P. The most common chemical replacements in drug-like compounds. J. Chem. Inf. Comput. Sci. 42 (2002) 103-108
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 103-108
-
-
Sheridan, R.P.1
-
44
-
-
0036249270
-
Grouping of coefficients for the calculation of inter-molecular similarity and dissimilarity using 2D fragment bit-strings
-
Holliday J.D., et al. Grouping of coefficients for the calculation of inter-molecular similarity and dissimilarity using 2D fragment bit-strings. Comb. Chem. High Throughput Screen. 5 (2002) 155-166
-
(2002)
Comb. Chem. High Throughput Screen.
, vol.5
, pp. 155-166
-
-
Holliday, J.D.1
-
45
-
-
0037835585
-
Analysis and display of the size dependence of chemical similarity coefficients
-
Holliday J.D., et al. Analysis and display of the size dependence of chemical similarity coefficients. J. Chem. Inf. Comput. Sci. 43 (2003) 819-828
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 819-828
-
-
Holliday, J.D.1
-
46
-
-
0037361941
-
Combination of fingerprint-based similarity coefficients using data fusion
-
Salim N., et al. Combination of fingerprint-based similarity coefficients using data fusion. J. Chem. Inf. Comput. Sci. 43 (2003) 435-442
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 435-442
-
-
Salim, N.1
-
47
-
-
10244222365
-
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
-
Hert J., et al. Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures. Org. Biomol. Chem. 2 (2004) 3256-3266
-
(2004)
Org. Biomol. Chem.
, vol.2
, pp. 3256-3266
-
-
Hert, J.1
-
48
-
-
5444268169
-
Enhancing the effectiveness of virtual screening by fusing nearest neighbor lists: A comparison of similarity coefficients
-
Whittle M., et al. Enhancing the effectiveness of virtual screening by fusing nearest neighbor lists: A comparison of similarity coefficients. J. Chem. Inf. Comput. Sci. 44 (2004) 1840-1848
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1840-1848
-
-
Whittle, M.1
-
49
-
-
2942700377
-
Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures
-
Hert J., et al. Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures. J. Chem. Inf. Comput. Sci. 44 (2004) 1177-1185
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1177-1185
-
-
Hert, J.1
-
50
-
-
27544441634
-
Enhancing the effectiveness of similarity-based virtual screening using nearest-neighbour information
-
Hert J., et al. Enhancing the effectiveness of similarity-based virtual screening using nearest-neighbour information. J. Med. Chem. 48 (2005) 7049-7054
-
(2005)
J. Med. Chem.
, vol.48
, pp. 7049-7054
-
-
Hert, J.1
-
51
-
-
33646249968
-
New methods for ligand-based virtual screening: use of data-fusion and machine-learning techniques to enhance the effectiveness of similarity searching
-
Hert J., et al. New methods for ligand-based virtual screening: use of data-fusion and machine-learning techniques to enhance the effectiveness of similarity searching. J. Chem. Inf. Model. 46 (2006) 462-470
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 462-470
-
-
Hert, J.1
-
52
-
-
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. 38 (1988) 379-386
-
(1988)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 379-386
-
-
Flower, D.R.1
-
53
-
-
0002330613
-
Molecular similarity-based methods for selecting compounds for screening
-
Rouvray D. (Ed), Nova Science Publishers
-
Lajiness M. Molecular similarity-based methods for selecting compounds for screening. In: Rouvray D. (Ed). Computational Chemical Graph Theory (1990), Nova Science Publishers 299-316
-
(1990)
Computational Chemical Graph Theory
, pp. 299-316
-
-
Lajiness, M.1
-
54
-
-
0033615007
-
The hidden component of size in two-dimensional fragment descriptors: side effects on sampling in bioactive libraries
-
Dixon S.L., and Koehler R.T. The hidden component of size in two-dimensional fragment descriptors: side effects on sampling in bioactive libraries. J. Med. Chem. 42 (1999) 2887-2900
-
(1999)
J. Med. Chem.
, vol.42
, pp. 2887-2900
-
-
Dixon, S.L.1
Koehler, R.T.2
-
55
-
-
0036567220
-
A modification of the Jaccard-Tanimoto similarity index for diverse selection of chemical compounds using binary strings
-
Fligner M.A., et al. A modification of the Jaccard-Tanimoto similarity index for diverse selection of chemical compounds using binary strings. Technometrics 44 (2002) 110-119
-
(2002)
Technometrics
, vol.44
, pp. 110-119
-
-
Fligner, M.A.1
-
56
-
-
0020451042
-
Coefficients of association and similarity, based on binary (presence-absence) data: an evaluation
-
Hubálek Z. Coefficients of association and similarity, based on binary (presence-absence) data: an evaluation. Biol. Rev. Camb. Philos. Soc. 57 (1982) 669-689
-
(1982)
Biol. Rev. Camb. Philos. Soc.
, vol.57
, pp. 669-689
-
-
Hubálek, Z.1
-
57
-
-
33747044600
-
Metric and Euclidean properties of dissimilarity coefficients
-
Gower J.C., and Legendre P. Metric and Euclidean properties of dissimilarity coefficients. J. Classf. 5 (1986) 5-48
-
(1986)
J. Classf.
, vol.5
, pp. 5-48
-
-
Gower, J.C.1
Legendre, P.2
-
61
-
-
0029304819
-
Combining the evidence of multiple query representations for information retrieval
-
Belkin N.J., et al. Combining the evidence of multiple query representations for information retrieval. Inf. Process. Manage. 31 (1995) 431-448
-
(1995)
Inf. Process. Manage.
, vol.31
, pp. 431-448
-
-
Belkin, N.J.1
-
62
-
-
17444420350
-
Comparing rank and score combination methods for data fusion in information retrieval
-
Hsu D.F., and Taksa I. Comparing rank and score combination methods for data fusion in information retrieval. Information Retrieval 8 (2005) 449-480
-
(2005)
Information Retrieval
, vol.8
, pp. 449-480
-
-
Hsu, D.F.1
Taksa, I.2
-
63
-
-
0033576680
-
Consensus scoring: a method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins
-
Charifson P.S., et al. Consensus scoring: a method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins. J. Med. Chem. 42 (1999) 5100-5109
-
(1999)
J. Med. Chem.
, vol.42
, pp. 5100-5109
-
-
Charifson, P.S.1
-
64
-
-
0036136868
-
Consensus scoring for ligand/protein interactions
-
Clark R.D., et al. Consensus scoring for ligand/protein interactions. J. Mol. Graph. Model. 20 (2002) 281-295
-
(2002)
J. Mol. Graph. Model.
, vol.20
, pp. 281-295
-
-
Clark, R.D.1
-
65
-
-
0033669056
-
Combination of molecular similarity measures using data fusion
-
Ginn C.M.R., et al. Combination of molecular similarity measures using data fusion. Perspect. Drug Discov. Des. 20 (2000) 1-16
-
(2000)
Perspect. Drug Discov. Des.
, vol.20
, pp. 1-16
-
-
Ginn, C.M.R.1
-
66
-
-
0035438402
-
How does consensus scoring work for virtual library screening? An idealized computer experiment
-
Wang R., and Wang S. How does consensus scoring work for virtual library screening? An idealized computer experiment. J. Chem. Inf. Comput. Sci. 41 (2001) 1422-1426
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1422-1426
-
-
Wang, R.1
Wang, S.2
-
67
-
-
0003102354
-
Similarity searching in files of three-dimensional chemical structures: evaluation of the EVA descriptor and combination of rankings using data fusion
-
Ginn C.M.R., et al. Similarity searching in files of three-dimensional chemical structures: evaluation of the EVA descriptor and combination of rankings using data fusion. J. Chem. Inf. Comput. Sci. 37 (1997) 23-37
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 23-37
-
-
Ginn, C.M.R.1
-
68
-
-
0038170311
-
Similarity metrics for ligands reflecting the similarity of the target proteins
-
Schuffenhauer A., et al. Similarity metrics for ligands reflecting the similarity of the target proteins. J. Chem. Inf. Comput. Sci. 43 (2003) 391-405
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 391-405
-
-
Schuffenhauer, A.1
-
69
-
-
0036706746
-
A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP
-
Patel Y., et al. A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP. J. Comput. Aided Mol. Des. 16 (2002) 653-681
-
(2002)
J. Comput. Aided Mol. Des.
, vol.16
, pp. 653-681
-
-
Patel, Y.1
-
71
-
-
0016381211
-
Substructural analysis. A novel approach to the problem of drug design
-
Cramer R.D., et al. Substructural analysis. A novel approach to the problem of drug design. J. Med. Chem. 17 (1974) 533-535
-
(1974)
J. Med. Chem.
, vol.17
, pp. 533-535
-
-
Cramer, R.D.1
-
72
-
-
0000128084
-
Recursive partitioning analysis of a large structure-activity data set using three-dimensional descriptors
-
Chen X., et al. Recursive partitioning analysis of a large structure-activity data set using three-dimensional descriptors. J. Chem. Inf. Comput. Sci. 38 (1998) 1054-1062
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 1054-1062
-
-
Chen, X.1
-
73
-
-
0035438388
-
Prediction of biological activity for high-throughput screening using binary kernel discrimination
-
Harper G., et al. Prediction of biological activity for high-throughput screening using binary kernel discrimination. J. Chem. Inf. Comput. Sci. 41 (2001) 1295-1300
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1295-1300
-
-
Harper, G.1
|