-
2
-
-
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
-
3
-
-
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
-
4
-
-
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
-
5
-
-
5244364312
-
The information content of 2D and 3D structural descriptors relevant to ligand-receptor binding
-
Brown, R. D.; Martin, Y. C. The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding. J. Chem. Inf. Comput. Sci. 1997, 37, 1-9.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 1-9
-
-
Brown, R.D.1
Martin, Y.C.2
-
6
-
-
0030943408
-
Selecting optimally diverse compounds from structure databases: A validation study of two-dimensional and three-dimensional descriptors
-
Matter, H. Selecting Optimally Diverse Compounds from Structure databases: A Validation Study of Two-Dimensional and Three-Dimensional Descriptors. J. Med. Chem. 1997, 40, 1219-1229.
-
(1997)
J. Med. Chem.
, vol.40
, pp. 1219-1229
-
-
Matter, H.1
-
7
-
-
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
-
8
-
-
0001535816
-
Combinatorial preferences affect molecular similarity/diversity calculations using binary fingerprints and tanimoto coefficients
-
Godden, J. W.; Xue, L.; Bajorath, J. Combinatorial Preferences Affect Molecular Similarity/Diversity Calculations Using Binary Fingerprints and Tanimoto Coefficients. J. Chem. Inf. Comput. Sci. 2000, 40, 163-166.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 163-166
-
-
Godden, J.W.1
Xue, L.2
Bajorath, J.3
-
9
-
-
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
-
10
-
-
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
-
11
-
-
0001696622
-
Similarity searching in files of three-dimensional chemical structures: Analysis of the BIOSTER databases using two-dimensional fingerprints and molecular field descriptors
-
Schuffenhauer, A.; Gillet, V. J.; Willett, P. Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Databases Using Two-Dimensional Fingerprints and Molecular Field Descriptors. J. Chem. Inf. Comput. Sci. 2000, 40, 295-307.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 295-307
-
-
Schuffenhauer, A.1
Gillet, V.J.2
Willett, P.3
-
12
-
-
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
-
13
-
-
0344667928
-
-
Daylight Chemical Information Systems Inc. Corporate Office 27401 Los Altos, Suite 360, Mission Viejo, CA 92691
-
Daylight Chemical Information Systems Inc. Corporate Office 27401 Los Altos, Suite 360, Mission Viejo, CA 92691.
-
-
-
-
14
-
-
0033576605
-
Properties of known drugs. 2. Side chains
-
Bemis, W.; Murcko, M. A. Properties of Known Drugs. 2. Side Chains. J. Med. Chem. 1999, 42, 5095-5099.
-
(1999)
J. Med. Chem.
, vol.42
, pp. 5095-5099
-
-
Bemis, W.1
Murcko, M.A.2
-
15
-
-
0345530259
-
-
The ID Alert database is available from Current Drugs Ltd., Middlesex House, 34-42 Cleveland St., London, WIT 4LB
-
The ID Alert database is available from Current Drugs Ltd., Middlesex House, 34-42 Cleveland St., London, WIT 4LB.
-
-
-
-
16
-
-
33845379303
-
Atom pairs as molecular features in structure-activity studies: Definition and application
-
Cahart, R. E.; Smith, D. H.; Venkataraghavan, Atom Pairs as Molecular Features in Structure-Activity Studies: Definition and Application. J. Chem. Inf. Comput. Sci. 1985, 25, 64-73.
-
(1985)
J. Chem. Inf. Comput. Sci.
, vol.25
, pp. 64-73
-
-
Cahart, R.E.1
Smith, D.H.2
Venkataraghavan3
-
17
-
-
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.; Turner, D. B.; Willett, P.; Ferguson, A. M.; Heritage, T. W. 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. 1997, 37, 23-37.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 23-37
-
-
Ginn, C.M.R.1
Turner, D.B.2
Willett, P.3
Ferguson, A.M.4
Heritage, T.W.5
-
18
-
-
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. Perspec. Drug Discov. Design 2000, 20, 1-16.
-
(2000)
Perspec. Drug Discov. Design
, vol.20
, pp. 1-16
-
-
Ginn, C.M.R.1
Willett, P.2
Bradshaw, J.3
-
19
-
-
0036249270
-
Grouping of coefficients for the calculation of inter-molecular similarity and dissimilarity using 2D fragment bit-strings
-
Holliday, J. D.; Hu, C. Y.; Willett, P. Grouping of Coefficients for the Calculation of Inter-Molecular Similarity and Dissimilarity Using 2D Fragment Bit-Strings. Combin. Chem. High-Through. Screening 2002, 5, 155-166.
-
(2002)
Combin. Chem. High-Through. Screening
, vol.5
, pp. 155-166
-
-
Holliday, J.D.1
Hu, C.Y.2
Willett, P.3
-
20
-
-
0037362042
-
Evaluation of similarity measures for searching the dictionary of natural products database
-
Whittle, M.; Willett, P.; Klaffe, W.; van Noort, P. Evaluation of Similarity Measures for Searching the Dictionary of Natural Products Database, J. Chem. Inf. Comput. Sci. 2003, 43, 338-345.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 338-345
-
-
Whittle, M.1
Willett, P.2
Klaffe, W.3
Van Noort, P.4
-
21
-
-
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.; Murco, 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
Murco, M.A.3
Walters, W.P.4
-
23
-
-
0030769940
-
Analysis of a large structure-activity data set using recursive partitioning
-
Hawkins, D. M.; Young, S. S.; Rusinko, A. Analysis of a Large Structure-Activity Data Set Using Recursive Partitioning. Quant. Struct.-Act. Relat. 1997, 16, 296-302.
-
(1997)
Quant. Struct.-Act. Relat.
, vol.16
, pp. 296-302
-
-
Hawkins, D.M.1
Young, S.S.2
Rusinko, A.3
-
24
-
-
0033217466
-
Analysis of a large structure/biological activity data set using recursive partitioning
-
Rusinko, A.; 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, A.1
Farmen, M.W.2
Lambert, C.G.3
Brown, P.L.4
Young, S.S.5
-
25
-
-
0001475541
-
Binary formal inference-based recursive modelling using multiple atom and physiochemical property class pair and torsion descriptors as decision criteria
-
Cho, S. J.; Shen, C. F.; Hermsmeier, M. A. Binary Formal Inference-Based Recursive Modelling Using Multiple Atom and Physiochemical Property Class Pair and Torsion Descriptors as Decision Criteria. J. Chem. Inf. Comput. Sci. 2000, 40, 668-680.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 668-680
-
-
Cho, S.J.1
Shen, C.F.2
Hermsmeier, M.A.3
-
26
-
-
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
-
27
-
-
0344667929
-
-
CART is available from Salford Systems, 8880 Rio San Diego Dr., Ste. 1045, San Diego, CA 92108
-
CART is available from Salford Systems, 8880 Rio San Diego Dr., Ste. 1045, San Diego, CA 92108.
-
-
-
-
28
-
-
0035438402
-
How does consensus scoring work for virtual library screening? An idealized computer experiment
-
Wang, P.; Wang, S. How Does Consensus Scoring Work for Virtual Library Screening? An Idealized Computer Experiment. J. Chem. Inf. Comput. Sci. 2001, 41, 1422-1426.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1422-1426
-
-
Wang, P.1
Wang, S.2
-
29
-
-
0344667927
-
-
Ph.D. Thesis, University of Sheffield. In Preparation
-
Barker E. Ph.D. Thesis, University of Sheffield. In Preparation.
-
-
-
Barker, E.1
-
30
-
-
0027212858
-
Molecular shape comparison of angiotensin II receptor antagonists
-
Masek, B. B.; Merchant, A.; Matthew, J. B. Molecular Shape Comparison of Angiotensin II Receptor Antagonists. J. Med. Chem. 1993, 36, 1230-1238.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 1230-1238
-
-
Masek, B.B.1
Merchant, A.2
Matthew, J.B.3
-
31
-
-
0026541729
-
New nonpeptide angiotensin II receptor antagonists. 2. Synthesis, biological properties, and structure - Activity relationships of 2-alkyl-4-(biphenylmethoxy)quinoline derivatives
-
Bradbury, R. H.; Allot, C. P.; Dennis, M.; Fisher, E.; Major, J. S.; Masek, B. B.; Oldham, A. A.; Pearce, R. J.; Rankine, N.; Revill, J. M.; Roberts, D. A.; Russell, S. T. New Nonpeptide Angiotensin II Receptor Antagonists. 2. Synthesis, Biological Properties, and Structure - Activity Relationships of 2-alkyl-4-(biphenylmethoxy)quinoline Derivatives. J. Med. Chem. 1992, 35, 4027-4038.
-
(1992)
J. Med. Chem.
, vol.35
, pp. 4027-4038
-
-
Bradbury, R.H.1
Allot, C.P.2
Dennis, M.3
Fisher, E.4
Major, J.S.5
Masek, B.B.6
Oldham, A.A.7
Pearce, R.J.8
Rankine, N.9
Revill, J.M.10
Roberts, D.A.11
Russell, S.T.12
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