-
1
-
-
0036835460
-
Integration of virtual and high-throughput screening
-
Bajorath, J. Integration of virtual and high-throughput screening. Nature Rev. Drug. Discov., 2002; 1, 882-894.
-
(2002)
Nature Rev. Drug. Discov.
, vol.1
, pp. 882-894
-
-
Bajorath, J.1
-
3
-
-
0000043736
-
Substructure searching methods. Old and new
-
Barnard, J.M. Substructure searching methods. Old and new. J. Chem. Inf. Comput. Sci., 1993, 33, 532-538.
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 532-538
-
-
Barnard, J.M.1
-
4
-
-
3543147086
-
Recent trends in hierarchic document clustering: A critical review
-
Willett, P. Recent trends in hierarchic document clustering: a critical review. Inf. Process Manag., 1988, 24, 577-597.
-
(1988)
Inf. Process Manag.
, vol.24
, pp. 577-597
-
-
Willett, P.1
-
5
-
-
33847086085
-
A QSAR investigation of dihydrofolate reductase inhibition by Baker triazines based upon molecular shape analysis
-
Hopfinger, A.J. A QSAR investigation of dihydrofolate reductase inhibition by Baker triazines based upon molecular shape analysis. J. Am. Chem. Soc., 1980, 102, 7196-7206.
-
(1980)
J. Am. Chem. Soc
, vol.102
, pp. 7196-7206
-
-
Hopfinger, A.J.1
-
6
-
-
0001462919
-
Three-dimensional pharmacophore pattern searching
-
In Hahn, F.E., Ed., Springer-Verlag, Berlin
-
Gund, P. Three-dimensional pharmacophore pattern searching. In Progress in Molecular and Subcellular Biology; Hahn, F.E., Ed., Springer-Verlag, Berlin, 1977; Vol. 5; pp. 117-142.
-
(1977)
Progress in Molecular and Subcellular Biology
, vol.5
, pp. 117-142
-
-
Gund, P.1
-
7
-
-
0020491251
-
A geometric approach to macromolecule-ligand interactions
-
Kuntz, I.D.; Blaney, J.M.; Oatley, S.J.; Langridge, R.; Ferrin, T.E. A geometric approach to macromolecule-ligand interactions. J. Mol. Biol., 1982, 161, 269-288.
-
(1982)
J. Mol. Biol.
, vol.161
, pp. 269-288
-
-
Kuntz, I.D.1
Blaney, J.M.2
Oatley, S.J.3
Langridge, R.4
Ferrin, T.E.5
-
8
-
-
0026730489
-
Structure-based strategies for drug design and discovery
-
Kuntz, I.D. Structure-based strategies for drug design and discovery. Science., 1992, 257, 1078-1082.
-
(1992)
Science.
, vol.257
, pp. 1078-1082
-
-
Kuntz, I.D.1
-
10
-
-
0006517915
-
Molecular similarity: A basis for designing drug screening programs
-
In Fauchere, J.L., Ed. Alan R. Liss, New York
-
Johnson, M.A.; Lajiness, M.; Maggiora, G.M. Molecular similarity: a basis for designing drug screening programs. In QSAR: Quantitative Structure-Activity Relationships in Drug Design; Fauchere, J.L., Ed. Alan R. Liss, New York, 1989; pp. 161-171.
-
(1989)
QSAR: Quantitative Structure-Activity Relationships in Drug Design
, pp. 161-171
-
-
Johnson, M.A.1
Lajiness, M.2
Maggiora, G.M.3
-
12
-
-
0002046725
-
Dissimilarity-based compound selection techniques
-
Lajiness, M.S. Dissimilarity-based compound selection techniques. Perspect. Drug Discov. Des., 1997, 7/8, 65-84.
-
(1997)
Perspect. Drug Discov. Des.
, vol.7-8
, pp. 65-84
-
-
Lajiness, M.S.1
-
13
-
-
0035349270
-
Diverse viewpoints on computational aspects of molecular diversity
-
Martin, Y.C. Diverse viewpoints on computational aspects of molecular diversity. J. Comb. Chem., 2001, 3, 231-250.
-
(2001)
J. Comb. Chem.
, vol.3
, pp. 231-250
-
-
Martin, Y.C.1
-
14
-
-
0028953765
-
Measuring diversity: Experimental design of combinatorial libraries for drug discovery
-
Martin, E.J.; Blaney, J.M.; Siani, M.A.; Spellmeyer, D.C.; Wong, A.K.; Moos, W.H. Measuring diversity: experimental design of combinatorial libraries for drug discovery. J. Med. Chem., 1995, 38, 1431-1436.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 1431-1436
-
-
Martin, E.J.1
Blaney, J.M.2
Siani, M.A.3
Spellmeyer, D.C.4
Wong, A.K.5
Moos, W.H.6
-
15
-
-
0035292795
-
Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening
-
Bajorath, J. Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening. J. Chem. Inf. Comput. Sci., 2001, 41, 233-245.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 233-245
-
-
Bajorath, J.1
-
16
-
-
0000353230
-
The characterization of chemical structures using molecular properties
-
Livingstone, D.J. The characterization of chemical structures using molecular properties. A survey. J. Chem. Inf. Comput. Sci., 2000, 40, 195-209.
-
(2000)
A survey. J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 195-209
-
-
Livingstone, D.J.1
-
17
-
-
0033779243
-
Molecular descriptors in chemoinformatics, computational combinatorial chemistry, and virtual screening
-
Xue, L.; Bajorath, J. Molecular descriptors in chemoinformatics, computational combinatorial chemistry, and virtual screening. Comb. Chem. High Throughput Screen., 2000, 3, 363-372.
-
(2000)
Comb. Chem. High Throughput Screen.
, vol.3
, pp. 363-372
-
-
Xue, L.1
Bajorath, J.2
-
18
-
-
0342645323
-
Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection
-
Brown, R.D.; 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., 1996, 36, 572-584.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 572-584
-
-
Brown, R.D.1
Martin, Y.C.2
-
19
-
-
0001027028
-
Comparing 3D pharmacophore triplets and 2D fingerprints for selecting diverse compound subsets
-
Matter, H.; Pötter, T. Comparing 3D pharmacophore triplets and 2D fingerprints for selecting diverse compound subsets. J. Chem. Inf. Comput. Sci., 1999, 39, 1211-1225.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 1211-1225
-
-
Matter, H.1
Pötter, T.2
-
20
-
-
0029783934
-
Neighborhood behavior: A useful concept for validation of "molecular diversity" descriptors
-
Patterson, D.E.; Cramer, R.D. III; Ferguson, A.M.; Clark, R.D.; Weinberger, L.E. Neighborhood behavior: A useful concept for validation of "molecular diversity" descriptors. J. Med. Chem., 1996, 49, 3049-3059.
-
(1996)
J. Med. Chem.
, vol.49
, pp. 3049-3059
-
-
Patterson, D.E.1
Cramer III, R.D.2
Ferguson, A.M.3
Clark, R.D.4
Weinberger, L.E.5
-
21
-
-
0034644135
-
A rapid computational method for lead evolution: Description and application to oo1-adrenergic antagonists
-
Bradley, E.K.; Beroza, P.; Penzotti, J.E.; Grootenhuis, P.D.J.; Spellmeyer, D.C.; Miller, J.L. A rapid computational method for lead evolution: description and application to oo1-adrenergic antagonists. J. Med. Chem., 2000, 43, 2770-2774.
-
(2000)
J. Med. Chem.
, vol.43
, pp. 2770-2774
-
-
Bradley, E.K.1
Beroza Jr., P.2
Penzotti, J.E.3
Grootenhuis, P.D.J.4
Spellmeyer, D.C.5
Miller, J.L.6
-
22
-
-
0035263414
-
Mini-fingerprints detect similar activity of receptor ligands previously recognized only by three-dimensional pharmacophore-based methods
-
Xue, L.; Stahura, F.L.; Godden, J.W.; Bajorath, J. Mini-fingerprints detect similar activity of receptor ligands previously recognized only by three-dimensional pharmacophore-based methods. J. Chem. Inf. Comput. Sci., 2001, 41, 394-401.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 394-401
-
-
Xue, L.1
Stahura, F.L.2
Godden, J.W.3
Bajorath, J.4
-
23
-
-
0038042482
-
Chemical substructures in drug discovery
-
Merlot, C.; Domine, D.; Cleva, C.; Church, D.J. Chemical substructures in drug discovery. Drug Discov. Today 2003, 8, 594-602.
-
(2003)
Drug Discov. Today
, vol.8
, pp. 594-602
-
-
Merlot, C.1
Domine, D.2
Cleva, C.3
Church, D.J.4
-
24
-
-
0035829402
-
One-dimensional representations and similarity calculations: Methodology and validation
-
Dixon, S.L.; Merz, K.M. Jr. One-dimensional representations and similarity calculations: methodology and validation. J. Med. Chem., 2001, 44, 3795-3809.
-
(2001)
J. Med. Chem.
, vol.44
, pp. 3795-3809
-
-
Dixon, S.L.1
Merz Jr., K.M.2
-
25
-
-
0032015361
-
Identification of biological activity profiles using substructural analysis and genetic algorithms
-
Gillet, V.J.; Willett, P.; Bradshaw, J. Identification of biological activity profiles using substructural analysis and genetic algorithms. J. Chem. Inf. Comput. Sci., 1998, 38, 165-179.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 165-179
-
-
Gillet, V.J.1
Willett, P.2
Bradshaw, J.3
-
26
-
-
0034038901
-
Optimization of chemical libraries by neural network methods
-
Sadowski, J. Optimization of chemical libraries by neural network methods. Curr. Opin. Chem. Biol., 2000, 4, 280-282.
-
(2000)
Curr. Opin. Chem. Biol.
, vol.4
, pp. 280-282
-
-
Sadowski, J.1
-
27
-
-
0042171645
-
An information-theoretic approach to descriptor selection for database profiling and QSAR modeling
-
Godden, J.W.; Bajorath, J. An information-theoretic approach to descriptor selection for database profiling and QSAR modeling. QSAR Comb. Sci., 2003, 22, 487-497.
-
(2003)
QSAR Comb. Sci.
, vol.22
, pp. 487-497
-
-
Godden, J.W.1
Bajorath, J.2
-
28
-
-
0036740917
-
Why do we need so many chemical similarity search methods?
-
Sheridan R.P.; Kearsley, S.K. Why do we need so many chemical similarity search methods? Drug Discov. Today 2002, 7, 903-911.
-
(2002)
Drug Discov. Today
, vol.7
, pp. 903-911
-
-
Sheridan, R.P.1
Kearsley, S.K.2
-
29
-
-
0037068532
-
Do structurally similar molecules have similar biological activity?
-
Martin, Y.C.; Kofron, J.L.; Traphagen, L.M. Do structurally similar molecules have similar biological activity? J. Med. Chem., 2002, 45, 4350-4358.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 4350-4358
-
-
Martin, Y.C.1
Kofron, J.L.2
Traphagen, L.M.3
-
30
-
-
0036214750
-
Virtual screening: Methods, expectations, and reality
-
Bajorath, J. Virtual screening: methods, expectations, and reality. Curr. Drug Discov., 2002, 2/3, 24-28.
-
(2002)
Curr. Drug Discov.
, vol.2-3
, pp. 24-28
-
-
Bajorath, J.1
-
31
-
-
0038748179
-
Virtual screening of virtual libraries
-
Green, D.V. Virtual screening of virtual libraries. Prog. Med. Chem., 2003, 41, 61-97.
-
(2003)
Prog. Med. Chem.
, vol.41
, pp. 61-97
-
-
Green, D.V.1
-
32
-
-
0002606755
-
Virtual screening-an overview
-
Walters, W.P.; Stahl, M.T.; Murcko, M.A. Virtual screening-an overview. Drug Discov. Today 1998, 3, 160-178.
-
(1998)
Drug Discov. Today
, vol.3
, pp. 160-178
-
-
Walters, W.P.1
Stahl, M.T.2
Murcko, M.A.3
-
33
-
-
0033194752
-
Strategic pooling of compounds for high-throughput screening
-
Hann, M.; Hudson, B.; Lewell, X.; Lifely, R.; Miller, L.; Ramsden, N. Strategic pooling of compounds for high-throughput screening. J. Chem. Inf. Comput. Sci., 1999, 39, 897-902.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 897-902
-
-
Hann, M.1
Hudson, B.2
Lewell, X.3
Lifely, R.4
Miller, L.5
Ramsden, N.6
-
34
-
-
0035821596
-
Simple selection criteria for drug-like chemical matter
-
Muegge, I. Simple selection criteria for drug-like chemical matter. J. Med. Chem., 2001, 44, 1841-1846.
-
(2001)
J. Med. Chem.
, vol.44
, pp. 1841-1846
-
-
Muegge, I.1
-
36
-
-
0042121318
-
Medicinal chemistry of target family-directed masterkeys
-
Muller, G. Medicinal chemistry of target family-directed masterkeys. Drug Discov. Today 2003, 8, 681-691.
-
(2003)
Drug Discov. Today
, vol.8
, pp. 681-691
-
-
Muller, G.1
-
37
-
-
0037835538
-
Finding multiactivity substructures by mining databases of drug-like compounds
-
Sheridan, R.P. Finding multiactivity substructures by mining databases of drug-like compounds. J. Chem. Inf. Comput. Sci., 2003, 43, 1037-1050.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1037-1050
-
-
Sheridan, R.P.1
-
38
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski, C.A.; Lombardo, F.; Dominy, B.W.; Feeney, P.J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Deliv. Rev., 1997, 23, 3-25.
-
(1997)
Adv. Drug Deliv. Rev.
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
39
-
-
0035498340
-
Development of quantitative structure-property relationship models for early ADME evaluation in drug discovery. 1. Aqueous solubility
-
Liu, R.; So, S. Development of quantitative structure-property relationship models for early ADME evaluation in drug discovery. 1. Aqueous solubility. J. Chem. Inf. Comput. Sci., 2001, 41, 1633-1639.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1633-1639
-
-
Liu, R.1
So, S.2
-
40
-
-
0034729673
-
QSAR model for drug human oral bioavailability
-
Yoshida, F.; Topliss, J.G. QSAR model for drug human oral bioavailability. J. Med. Chem., 2000, 43, 2575-2585.
-
(2000)
J. Med. Chem.
, vol.43
, pp. 2575-2585
-
-
Yoshida, F.1
Topliss, J.G.2
-
41
-
-
0035498339
-
Development of quantitative structure-property relationship models for early ADME evaluation in drug discovery. 2. Blood-brain barrier penetration
-
Liu, R.; Sun, H.; So, S. Development of quantitative structure-property relationship models for early ADME evaluation in drug discovery. 2. Blood-brain barrier penetration. J. Chem. Inf. Comput. Sci., 2001, 41, 1623-1632.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1623-1632
-
-
Liu, R.1
Sun, H.2
So, S.3
-
42
-
-
0033981358
-
Computational methods for the prediction of 'drug-likeness'
-
Clark, D.E.; Pickett, S.D. Computational methods for the prediction of 'drug-likeness'. Drug Discov. Today 2000, 5, 49-58.
-
(2000)
Drug Discov. Today
, vol.5
, pp. 49-58
-
-
Clark, D.E.1
Pickett, S.D.2
-
43
-
-
0032572819
-
Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?
-
Ajay; Walters, W.P.; Murcko, M.A. Can we learn to distinguish between "drug-like" and "nondrug-like" molecules? J. Med. Chem., 1998, 41, 3314-3324.
-
(1998)
J. Med. Chem.
, vol.41
, pp. 3314-3324
-
-
Ajay1
Walters, W.P.2
Murcko, M.A.3
-
44
-
-
0032572816
-
A scoring scheme to distinguish between drugs and non-drugs
-
Sadowski, J.; Kubinyi, H. A scoring scheme to distinguish between drugs and non-drugs. J. Med. Chem., 1998, 41, 3325-3329.
-
(1998)
J. Med. Chem.
, vol.41
, pp. 3325-3329
-
-
Sadowski, J.1
Kubinyi, H.2
-
45
-
-
0141994392
-
Drugs and nondrugs: An effective discrimination with topological methods and artificial neural networks
-
Murcia-Soler, M.; Perez-Gimenez, F.; Garcia-March, F.J.; Salabert-Salvador, M.T.; Diaz-Villanueva, W.; Castro-Bleda, M.J. Drugs and nondrugs: an effective discrimination with topological methods and artificial neural networks. J. Chem. Inf. Comput. Sci., 2003, 43, 1688-1702.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1688-1702
-
-
Murcia-Soler, M.1
Perez-Gimenez, F.2
Garcia-March, F.J.3
Salabert-Salvador, M.T.4
Diaz-Villanueva, W.5
Castro-Bleda, M.J.6
-
46
-
-
0037404468
-
Selection criteria for drug-like compounds
-
Muegge, I. Selection criteria for drug-like compounds. Med. Res. Rev., 2003, 23, 302-321.
-
(2003)
Med. Res. Rev.
, vol.23
, pp. 302-321
-
-
Muegge, I.1
-
47
-
-
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., 2002, 42, 103-108.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 103-108
-
-
Sheridan, R.P.1
-
48
-
-
0032600640
-
A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases
-
Ghose, A.K.; Viswanadhan, V.N.; Wendoloski, J.J. A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases. J. Comb. Chem., 1999, 1, 55-68.
-
(1999)
J. Comb. Chem.
, vol.1
, pp. 55-68
-
-
Ghose, A.K.1
Viswanadhan, V.N.2
Wendoloski, J.J.3
-
49
-
-
0036432427
-
Chemical descriptors with distinct levels of information content and varying sensitivity to differences between selected compound databases identified by SE-DSE analysis
-
Godden, J.W.; Bajorath, J. Chemical descriptors with distinct levels of information content and varying sensitivity to differences between selected compound databases identified by SE-DSE analysis. J. Chem. Inf. Comput. Sci., 2002, 42, 87-93.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 87-93
-
-
Godden, J.W.1
Bajorath, J.2
-
50
-
-
33845379303
-
Atom pairs as molecular features in structure-activity studies: Definitions and applications
-
Carhart, R.E.; Smith, D.H.; Venkataraghavan, R. Atom pairs as molecular features in structure-activity studies: definitions and applications. J. Chem. Inf. Comput. Sci., 1985, 25, 64-73
-
(1985)
J. Chem. Inf. Comput. Sci.
, vol.25
, pp. 64-73
-
-
Carhart, R.E.1
Smith, D.H.2
Venkataraghavan, R.3
-
51
-
-
0001639610
-
Chemical similarity using geometric atom pair descriptors
-
Sheridan, R.P.; Miller, M.D.; Underwood, D.J.; Kearsley, S.K. Chemical similarity using geometric atom pair descriptors. J. Chem. Inf. Comput. Sci., 1996, 36, 128-136.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 128-136
-
-
Sheridan, R.P.1
Miller, M.D.2
Underwood, D.J.3
Kearsley, S.K.4
-
52
-
-
0033598416
-
Prospective identification of biologically active structures by topomer similarity searching
-
Cramer, R.D. III; Poss, M.A.; Hermsmeier, M.A.; Caulfield, T.J.; Kowala, M.C.; Valentine, MT. Prospective identification of biologically active structures by topomer similarity searching. J. Med. Chem., 1999, 42, 3919-3933.
-
(1999)
J. Med. Chem.
, vol.42
, pp. 3919-3933
-
-
Cramer III, R.D.1
Poss, M.A.2
Hermsmeier, M.A.3
Caulfield, T.J.4
Kowala, M.C.5
Valentine, M.T.6
-
53
-
-
0034351504
-
A widely applicable set of descriptors
-
Labute, P. A widely applicable set of descriptors. J. Mol. Graph. Model., 2000, 18, 464-477.
-
(2000)
J. Mol. Graph. Model.
, vol.18
, pp. 464-477
-
-
Labute, P.1
-
54
-
-
0026642983
-
3D database searching in drug design
-
Martin, Y.C. 3D database searching in drug design. J. Med. Chem., 1992, 35, 2145-2154.
-
(1992)
J. Med. Chem.
, vol.35
, pp. 2145-2154
-
-
Martin, Y.C.1
-
55
-
-
0038458856
-
Chemical feature-based pharmacophores and virtual library screening for discovering new leads
-
Langer, T.; Krovat, E.M. Chemical feature-based pharmacophores and virtual library screening for discovering new leads. Curr. Opin. Drug Discov. Develop., 2003, 6, 370-376.
-
(2003)
Curr. Opin. Drug Discov. Develop.
, vol.6
, pp. 370-376
-
-
Langer, T.1
Krovat, E.M.2
-
56
-
-
0004117251
-
-
Daylight Chemical Information Systems, Inc., Irvine, CA
-
James, C.A.; Weininger, D.; Delaney, J. Daylight theory manual. Daylight Chemical Information Systems, Inc., Irvine, CA, 2002.
-
(2002)
Daylight theory manual.
-
-
James, C.A.1
Weininger, D.2
Delaney, J.3
-
57
-
-
2042489375
-
-
Symyx Software, Inc., San Ramon, CA
-
MACCS structural keys. Symyx Software, Inc., San Ramon, CA, 2005.
-
(2005)
MACCS structural keys.
-
-
-
58
-
-
0000131605
-
Chemical fragment generation and clustering software
-
Barnard, J.M.; Downs, G.M. Chemical fragment generation and clustering software. J. Chem. Inf. Comput. Sci., 1997, 37, 141-142.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 141-142
-
-
Barnard, J.M.1
Downs, G.M.2
-
59
-
-
0037313495
-
Mini-fingerprints for virtual screening: Design principles and generation of novel prototypes based on information theory
-
Xue, L.; Godden, J.W.; Bajorath, J. Mini-fingerprints for virtual screening: design principles and generation of novel prototypes based on information theory. SAR QSAR Env. Res., 2003, 14, 27-40.
-
(2003)
SAR QSAR Env. Res.
, vol.14
, pp. 27-40
-
-
Xue, L.1
Godden, J.W.2
Bajorath, J.3
-
60
-
-
0041903760
-
Design and evaluation of a molecular fingerprint involving the transformation of property descriptor values into a binary classification scheme
-
Xue, L.; Godden, J.W.; Stahura, F.L.; Bajorath, J. Design and evaluation of a molecular fingerprint involving the transformation of property descriptor values into a binary classification scheme. J. Chem. Inf. Comput. Sci., 2003, 43, 1151-1157.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1151-1157
-
-
Xue, L.1
Godden, J.W.2
Stahura, F.L.3
Bajorath, J.4
-
61
-
-
0033649177
-
Library design and virtual screening using multiple point pharmacophore fingerprints
-
Mason, J.S.; Cheney, D.L. Library design and virtual screening using multiple point pharmacophore fingerprints. Pac. Symp. Biocomput., 2000, 5, 576-587.
-
(2000)
Pac. Symp. Biocomput.
, vol.5
, pp. 576-587
-
-
Mason, J.S.1
Cheney, D.L.2
-
62
-
-
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
-
64
-
-
0000462999
-
Comparison of 2D fingerprint types and hierarchy level selection methods for structural grouping using Ward's clustering
-
Wild, D.J.; Blankley, C.J. Comparison of 2D fingerprint types and hierarchy level selection methods for structural grouping using Ward's clustering. J. Chem. Inf. Comput. Sci., 2000, 40, 155-162.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 155-162
-
-
Wild, D.J.1
Blankley, C.J.2
-
65
-
-
0015680655
-
Clustering using a similarity measure based on shared near neighbors
-
Jarvis, R.A.; Patrick, E.A. Clustering using a similarity measure based on shared near neighbors. IEEE Trans. Comput., 1973, C22, 1025-1034.
-
(1973)
IEEE Trans. Comput.
, vol.C22
, pp. 1025-1034
-
-
Jarvis, R.A.1
Patrick, E.A.2
-
66
-
-
84944178665
-
Hierarchical grouping to optimize an objective function
-
Ward, J.H. Hierarchical grouping to optimize an objective function. J. Am. Stat. Assoc., 1963, 58, 236-244.
-
(1963)
J. Am. Stat. Assoc.
, vol.58
, pp. 236-244
-
-
Ward, J.H.1
-
67
-
-
33746132663
-
Implementation of non-hierarchic cluster analysis methods in chemical information systems: Selection of compounds for biological testing and clustering of substructure search output
-
Willett, P.; Winterman, V.; Bawden, D. Implementation of non-hierarchic cluster analysis methods in chemical information systems: selection of compounds for biological testing and clustering of substructure search output. J. Chem. Inf. Comput. Sci., 1986, 26, 109-118.
-
(1986)
J. Chem. Inf. Comput. Sci.
, vol.26
, pp. 109-118
-
-
Willett, P.1
Winterman, V.2
Bawden, D.3
-
68
-
-
0342645323
-
Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection
-
Brown, R.D.; 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., 1996, 36, 572-584.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 572-584
-
-
Brown, R.D.1
Martin, Y.C.2
-
69
-
-
0032619115
-
Application of nearest-neighbor and cluster analyses in pharmaceutical lead discovery
-
Stanton, D.; Morris, T.W.; Roychoudhury, S.; Parker, C.N. Application of nearest-neighbor and cluster analyses in pharmaceutical lead discovery. J. Chem. Inf. Comput. Sci., 1999, 39, 21-27.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 21-27
-
-
Stanton, D.1
Morris, T.W.2
Roychoudhury, S.3
Parker, C.N.4
-
70
-
-
0037230507
-
Partitioning methods for the identification of active molecules
-
Stahura, F.L.; Bajorath, J. Partitioning methods for the identification of active molecules. Curr. Med. Chem., 2003, 8, 707-715.
-
(2003)
Curr. Med. Chem.
, vol.8
, pp. 707-715
-
-
Stahura, F.L.1
Bajorath, J.2
-
72
-
-
15744363581
-
Metric validation and the receptor-relevant subspace concept
-
Pearlman, R.S.; Smith, K.M. Metric validation and the receptor-relevant subspace concept. J. Chem. Inf. Comput. Sci., 1999, 39, 28-35.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 28-35
-
-
Pearlman, R.S.1
Smith, K.M.2
-
73
-
-
0034322113
-
Classification of kinase inhibitors using BCUT descriptors
-
Pirard, B.; Pickett, S.D. Classification of kinase inhibitors using BCUT descriptors. J. Chem. Inf. Comput. Sci., 2000, 40, 1431-1440.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1431-1440
-
-
Pirard, B.1
Pickett, S.D.2
-
74
-
-
0035263417
-
Application of BCUT metrics and genetic algorithm in binary QSAR analysis
-
Gao, H. Application of BCUT metrics and genetic algorithm in binary QSAR analysis. J. Chem. Inf. Comput. Sci., 2001, 41, 402-407.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 402-407
-
-
Gao, H.1
-
75
-
-
0034181655
-
Molecular descriptors for effective classification of biologically active compounds based on principal component analysis identified by a genetic algorithm
-
Xue, L.; Bajorath, J. Molecular descriptors for effective classification of biologically active compounds based on principal component analysis identified by a genetic algorithm. J. Chem. Inf. Comput. Sci., 2000, 40, 801-809.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 801-809
-
-
Xue, L.1
Bajorath, J.2
-
78
-
-
0035871891
-
Multi-dimensional scaling and visualization of large molecular similarity tables
-
Agrafiotis, D.K.; Rassokhin, D.N.; Lobanov, V.S. Multi-dimensional scaling and visualization of large molecular similarity tables. J. Comput. Chem., 2001, 22, 488-500.
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 488-500
-
-
Agrafiotis, D.K.1
Rassokhin, D.N.2
Lobanov, V.S.3
-
79
-
-
0037059052
-
A self-organizing principle for non-linear manifolds
-
Agrafiotis, D.K.; Xu, H. A self-organizing principle for non-linear manifolds. Proc. Natl. Acad. Sci. USA 2002, 99, 15869-15872.
-
(2002)
Proc. Natl. Acad. Sci. USA
, vol.99
, pp. 15869-15872
-
-
Agrafiotis, D.K.1
Xu, H.2
-
80
-
-
0033217466
-
Analysis of a large structure/ biological activity data set using recursive partitioning
-
Rusinko, A. III; Farmen, M.W.; Lambert, C.G.; Brown, P.L., Young, S.S. Analysis of a large structure/ biological activity data set using recursive partitioning. J. Chem. Inf. Comput. Sci., 1999, 39, 1017-1026.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 1017-1026
-
-
Rusinko III, A.1
Farmen, M.W.2
Lambert, C.G.3
Brown, P.L.4
Young, S.S.5
-
81
-
-
0033303258
-
Use of recursive partitioning in the sequential screening of G protein-coupled receptors
-
Jones-Hertzog, D.K.; Mukhopadhyay, P.; Keefer, C.E.; Young, S.S. Use of recursive partitioning in the sequential screening of G protein-coupled receptors. J. Pharmacol. Toxicol. Meth., 1999, 42, 207-215.
-
(1999)
J. Pharmacol. Toxicol. Meth.
, vol.42
, pp. 207-215
-
-
Jones-Hertzog, D.K.1
Mukhopadhyay, P.2
Keefer, C.E.3
Young, S.S.4
-
82
-
-
0035345246
-
Retrospective analysis of an experimental high-throughput screening data set by recursive partitioning
-
van Rhee, A.M.; Stocker, J.; Printzenhoff, D.; Creech, C.; Wagoner, P.K.; Spear, K.L. Retrospective analysis of an experimental high-throughput screening data set by recursive partitioning. J. Comb. Chem., 2001, 3, 267-277.
-
(2001)
J. Comb. Chem.
, vol.3
, pp. 267-277
-
-
van Rhee, A.M.1
Stocker, J.2
Printzenhoff, D.3
Creech, C.4
Wagoner, P.K.5
Spear, K.L.6
-
85
-
-
0037075063
-
Mining the National Cancer Institute's tumor-screening database: Identification of compounds with similar cellular activities
-
Rabow, A.A.; Shoemaker, R.H.; Sausville, E.A.; Covell, D.G. Mining the National Cancer Institute's tumor-screening database: identification of compounds with similar cellular activities. J. Med. Chem., 2002, 45, 818-840.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 818-840
-
-
Rabow, A.A.1
Shoemaker, R.H.2
Sausville, E.A.3
Covell, D.G.4
-
86
-
-
0034521827
-
A neural network based virtual high throughput screening test for the prediction of CNS activity
-
Keseru, G.M.; Molnar, L.; Greiner, I. A neural network based virtual high throughput screening test for the prediction of CNS activity. Comb. Chem. High Throughput Screen., 2000, 3, 535-540.
-
(2000)
Comb. Chem. High Throughput Screen.
, vol.3
, pp. 535-540
-
-
Keseru, G.M.1
Molnar, L.2
Greiner, I.3
-
87
-
-
0037059925
-
A neural network based virtual screening of cytochrome P450 3A4 inhibitors
-
Molnar, L.; Keseru, G.M. A neural network based virtual screening of cytochrome P450 3A4 inhibitors. Bioorg. Med. Chem. Lett., 2002, 12, 419-421.
-
(2002)
Bioorg. Med. Chem. Lett.
, vol.12
, pp. 419-421
-
-
Molnar, L.1
Keseru, G.M.2
-
88
-
-
0036955427
-
Current trends in lead discovery: Are we looking for the appropriate properties?
-
Oprea, T.I. Current trends in lead discovery: are we looking for the appropriate properties? Mol. Divers., 2002, 5, 199-208.
-
(2002)
Mol. Divers.
, vol.5
, pp. 199-208
-
-
Oprea, T.I.1
-
89
-
-
0037439447
-
Non-lead-likeness and lead-likeness in biochemical screening
-
Rishton, G.M. Non-lead-likeness and lead-likeness in biochemical screening. Drug Discov. Today 2003, 14, 86-96.
-
(2003)
Drug Discov. Today
, vol.14
, pp. 86-96
-
-
Rishton, G.M.1
-
90
-
-
33845379303
-
Atom pairs as molecular features in structure-activity studies: Definition and applications
-
Carhart, R.E.; Smith, D.H.; Venkataraghavan, R. Atom pairs as molecular features in structure-activity studies: definition and applications. J. Chem. Inf. Comput. Sci., 1985, 25, 64-73.
-
(1985)
J. Chem. Inf. Comput. Sci.
, vol.25
, pp. 64-73
-
-
Carhart, R.E.1
Smith, D.H.2
Venkataraghavan, R.3
-
91
-
-
0028454829
-
Extending the trend vector: The trend matrix and sample-based partial least squares
-
Sheridan, R.P.; Nachbar, R.B.; Bush, B.L. Extending the trend vector: the trend matrix and sample-based partial least squares. J. Comput. Aided Mol. Des., 1994, 8, 323-340.
-
(1994)
J. Comput. Aided Mol. Des.
, vol.8
, pp. 323-340
-
-
Sheridan, R.P.1
Nachbar, R.B.2
Bush, B.L.3
-
92
-
-
0030700312
-
Construction of 3D-QSAR models using the 4D-QSAR analysis formalism
-
Hopfinger, A.J.; Wang, S.; Tokarski, J.S.; Jin, B.; Albuquerque, M.; Madhav, P.J.; Duraiswami, C. Construction of 3D-QSAR models using the 4D-QSAR analysis formalism. J. Am. Chem. Soc., 1997, 119, 10509-10524.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 10509-10524
-
-
Hopfinger, A.J.1
Wang, S.2
Tokarski, J.S.3
Jin, B.4
Albuquerque, M.5
Madhav, P.J.6
Duraiswami, C.7
-
93
-
-
0001609280
-
Construction of a virtual high throughput screen by 4D-QSAR analysis: Application to a combinatorial library of glucose inhibitors of glycogen phosphorylase b
-
Hopfinger, A.J.; Reaka, A.; Venkatarangan, P.; Duca, J.S.; Wang, S. Construction of a virtual high throughput screen by 4D-QSAR analysis: application to a combinatorial library of glucose inhibitors of glycogen phosphorylase b. J. Chem. Inf. Comput. Sci., 1999, 39, 1151-1160.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 1151-1160
-
-
Hopfinger, A.J.1
Reaka, A.2
Venkatarangan, P.3
Duca, J.S.4
Wang, S.5
-
94
-
-
0037019269
-
Identification of potent and novel β4β1 antagonists using in silico screening
-
Singh, J.; van Vlijmen, H.; Liao, Y.; Lee, W.-C.; Cornebise, M.; Harris, M.; Shu, I.; Gill, A.; Cuervo, J.H.; Abraham, W.M.; Adams, S.P. Identification of potent and novel β4β1 antagonists using in silico screening. J. Med. Chem., 2002, 45, 2988-2993.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 2988-2993
-
-
Singh, J.1
van Vlijmen, H.2
Liao, Y.3
Lee, W.-C.4
Cornebise, M.5
Harris, M.6
Shu, I.7
Gill, A.8
Cuervo, J.H.9
Abraham, W.M.10
Adams, S.P.11
-
95
-
-
1542426098
-
2D QSAR consensus prediction for high-throughput virtual screening. An application to COX-2 inhibition modeling and screening of the NCI database
-
Baurin, N.; Mozziconacci, J.-C.; Arnoult, E.; Chavatte, P.; Marot, C.; Morin-Allory, L. 2D QSAR consensus prediction for high-throughput virtual screening. An application to COX-2 inhibition modeling and screening of the NCI database. J. Chem. Inf. Comput. Sci., 2004, 44, 276-285.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 276-285
-
-
Baurin, N.1
Mozziconacci, J.-C.2
Arnoult, E.3
Chavatte, P.4
Marot, C.5
Morin-Allory, L.6
-
96
-
-
0032605748
-
Binary QSAR: A new method for the determination of quantitative structure activity relationships
-
Labute, P. Binary QSAR: a new method for the determination of quantitative structure activity relationships. Pac. Symp. Biocomput., 1999, 4, 444-455.
-
(1999)
Pac. Symp. Biocomput.
, vol.4
, pp. 444-455
-
-
Labute, P.1
-
97
-
-
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
-
98
-
-
0037365143
-
Further development of reduced graphs for identifying bioactive compounds
-
Barker, E.J.; Gardiner, E.J.; Gillet, V.J.; Kitts, P.; Morris, J. Further development of reduced graphs for identifying bioactive compounds. J. Chem. Inf. Comput. Sci., 2003, 43, 346-356.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 346-356
-
-
Barker, E.J.1
Gardiner, E.J.2
Gillet, V.J.3
Kitts, P.4
Morris, J.5
-
99
-
-
0000043736
-
Substructure searching methods. Old and new
-
Barnard, J.M. Substructure searching methods. Old and new. J. Chem. Inf. Comput. Sci., 1993, 33, 532-538.
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 532-538
-
-
Barnard, J.M.1
-
100
-
-
0032149905
-
Feature trees: A new molecular similarity method based on tree matching
-
Rarey, M.; Dixon, J.S. Feature trees: a new molecular similarity method 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
-
101
-
-
0036708528
-
A novel shape-feature based approach to virtual library screening
-
Putta, S.; Lemmen, L.; Beroza, P.; Greene, J. A novel shape-feature based approach to virtual library screening. J. Chem. Inf. Comput. Sci., 2002, 42, 1230-1240.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 1230-1240
-
-
Putta, S.1
Lemmen, L.2
Beroza, P.3
Greene, J.4
-
102
-
-
0037361941
-
Combination of fingerprint-based similarity coefficients using data fusion
-
Salim, N.; Holliday, J.D.; Willett, P. Combination of fingerprint-based similarity coefficients using data fusion. J. Chem. Inf. Comput. Sci., 2000, 43, 435-442.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 435-442
-
-
Salim, N.1
Holliday, J.D.2
Willett, P.3
-
103
-
-
0043201432
-
Profile scaling increases the similarity search performance of molecular fingerprints containing numerical descriptors and structural keys
-
Xue, L.; Godden, J.W.; Stahura, F.L.; Bajorath, J. Profile scaling increases the similarity search performance of molecular fingerprints containing numerical descriptors and structural keys. J. Chem. Inf. Comput. Sci., 2003, 43, 1218-1225.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1218-1225
-
-
Xue, L.1
Godden, J.W.2
Stahura, F.L.3
Bajorath, J.4
-
104
-
-
0036489458
-
On combining recursive partitioning and simulated annealing to detect groups of biologically active compounds
-
Blower, P.; Fligner, M.; Verducci, J.; Bjoraker, J. On combining recursive partitioning and simulated annealing to detect groups of biologically active compounds. J. Chem. Inf. Comput. Sci., 2002, 42, 393-404.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 393-404
-
-
Blower, P.1
Fligner, M.2
Verducci, J.3
Bjoraker, J.4
-
105
-
-
0141959673
-
Partially unified multiple property recursive partitioning (PUMP-RP): A new method for predicting and understanding drug selectivity
-
Stockfisch, T.P. Partially unified multiple property recursive partitioning (PUMP-RP): a new method for predicting and understanding drug selectivity. J. Chem. Inf. Comput. Sci., 2003, 43, 1608-1613.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1608-1613
-
-
Stockfisch, T.P.1
-
106
-
-
0037498077
-
Use of recursion forests in the sequential screening process: Consensus selection by multiple recursion trees
-
van Rhee, A.M. Use of recursion forests in the sequential screening process: consensus selection by multiple recursion trees. J. Chem. Inf. Comput. Sci., 2003, 43, 941-948.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 941-948
-
-
van Rhee, A.M.1
-
107
-
-
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, 1947-1958.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1947-1958
-
-
Svetnik, V.1
Liaw, A.2
Tong, C.3
Culberson, J.C.4
Sheridan, R.P.5
Feuston, B.P.6
-
108
-
-
0036708538
-
Classification of biologically active compounds by median partitioning
-
Godden, J.W.; Xue, L.; Bajorath J. Classification of biologically active compounds by median partitioning. J. Chem. Inf. Comput. Sci., 2002, 42, 1263-1269.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 1263-1269
-
-
Godden, J.W.1
Xue, L.2
Bajorath, J.3
-
109
-
-
0037208311
-
Recursive median partitioning for virtual screening of large databases
-
Godden, J.W., Furr, J.R.; Bajorath, J. Recursive median partitioning for virtual screening of large databases. J. Chem. Inf. Comput. Sci., 2003, 43, 182-188.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 182-188
-
-
Godden, J.W.1
Furr, J.R.2
Bajorath, J.3
-
110
-
-
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
-
111
-
-
0036708527
-
Analysis of large screening data sets via adaptively grown phylogenetic-like trees
-
Nicolaou, C.A.; Tamura, S.Y.; Kelley, B.P.; Bassett, S.I.; Nutt, R.F. Analysis of large screening data sets via adaptively grown phylogenetic-like trees. J. Chem. Inf. Comput. Sci., 2002, 42, 1069-1079.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 1069-1079
-
-
Nicolaou, C.A.1
Tamura, S.Y.2
Kelley, B.P.3
Bassett, S.I.4
Nutt, R.F.5
-
112
-
-
0037019264
-
Data analysis of high-throughput screening results: Application of multi-domain clustering to the NCI anti-HIV data set
-
Tamura, S.Y.; Bacha, P.A.; Gruver, H.S.; Nutt, R.F. Data analysis of high-throughput screening results: application of multi-domain clustering to the NCI anti-HIV data set. J. Med. Chem., 2002, 45, 3082-3093.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 3082-3093
-
-
Tamura, S.Y.1
Bacha, P.A.2
Gruver, H.S.3
Nutt, R.F.4
-
113
-
-
0000181046
-
Nonlinear mapping of massive data sets by fuzzy clustering and neural networks
-
Rassokhin, D.N., Lobanov, V.S.; Agrafiotis, D.K. Nonlinear mapping of massive data sets by fuzzy clustering and neural networks. J. Comput. Chem., 2000, 22, 373-386.
-
(2000)
J. Comput. Chem.
, vol.22
, pp. 373-386
-
-
Rassokhin, D.N.1
Lobanov, V.S.2
Agrafiotis, D.K.3
-
114
-
-
0037498095
-
Fuzzy clustering as a means of selecting representative conformers and molecular alignments
-
Feher, M.; Schmidt, J.M. Fuzzy clustering as a means of selecting representative conformers and molecular alignments. J. Chem. Inf. Comput. Sci., 2003, 43, 810-818.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 810-818
-
-
Feher, M.1
Schmidt, J.M.2
-
115
-
-
0035438388
-
Prediction of biological activity for high-throughput screening using binary kernel discrimination
-
Harper, G.; Bradshaw, J.; Gittin, J.C.; Green, D.V.S.; Leach, A.R. Prediction of biological activity for high-throughput screening using binary kernel discrimination. J. Chem. Inf. Comput. Sci., 2001, 41, 1295-1300.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1295-1300
-
-
Harper, G.1
Bradshaw, J.2
Gittin, J.C.3
Green, D.V.S.4
Leach, A.R.5
-
116
-
-
0037363598
-
Comparison of ranking methods for virtual screening in lead discovery programs
-
Wilton, D.; Willet, 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
Willet, P.2
Lawson, K.3
Mullier, G.4
-
117
-
-
0345548661
-
Comparison of support vector machine and artificial neural network systems for drug/nondrug classification
-
Byvatov, E.; Fechner, U.; Sadowski, J.; Schneider, G. Comparison of support vector machine and artificial neural network systems for drug/nondrug classification. J. Chem. Inf. Comput. Sci., 2003, 43, 1882-1889.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1882-1889
-
-
Byvatov, E.1
Fechner, U.2
Sadowski, J.3
Schneider, G.4
-
118
-
-
0344254815
-
Drug discovery using support vector machines. The case studies of drug-likeness, agrochemical-likeness, and enzyme inhibition predictions
-
Zernov, V.V.; Balakin, K.V.; Ivaschenko, A.A.; Savchuk, N.P.; Pletnev, I.V. Drug discovery using support vector machines. The case studies of drug-likeness, agrochemical-likeness, and enzyme inhibition predictions. J. Chem. Inf. Comput. Sci., 2003, 43, 2048-2056.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 2048-2056
-
-
Zernov, V.V.1
Balakin, K.V.2
Ivaschenko, A.A.3
Savchuk, N.P.4
Pletnev, I.V.5
-
119
-
-
0037365194
-
Active learning with support vector machines in the drug discovery process
-
Warmuth, M.K.; Liao, J.; Rätsch, G.; Mathieson, M.; Putta, S.; Lemmen, C. Active learning with support vector machines in the drug discovery process. J. Chem. Inf. Comput. Sci., 2003, 43, 667-673.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 667-673
-
-
Warmuth, M.K.1
Liao, J.2
Rätsch, G.3
Mathieson, M.4
Putta, S.5
Lemmen, C.6
-
120
-
-
0345117343
-
Comparison of linear and non-linear classification algorithms for the prediction of drug and chemical metabolism by human UDP-glucuronosyltransferase isoforms
-
Sorich, M.J.; Miners, J.O.; McKinnon, R.A.; Winkler, D.A.; Burden, F.R.; Smith, P.A. Comparison of linear and non-linear classification algorithms for the prediction of drug and chemical metabolism by human UDP-glucuronosyltransferase isoforms. J. Chem. Inf. Comput. Sci., 2003, 43, 2019-2024.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 2019-2024
-
-
Sorich, M.J.1
Miners, J.O.2
McKinnon, R.A.3
Winkler, D.A.4
Burden, F.R.5
Smith, P.A.6
|