-
1
-
-
0004100524
-
-
London: Academic Press. A comprehensive description of the E-state with many references and examples. Offers strategies and recommendations for drug design. The issue of molecular representation is well addressed
-
Kier L.B., Hall L.H. Molecular Structure Description: the Electropological State. 1999;Academic Press, London. A comprehensive description of the E-state with many references and examples. Offers strategies and recommendations for drug design. The issue of molecular representation is well addressed.
-
(1999)
Molecular Structure Description: The Electropological State
-
-
Kier, L.B.1
Hall, L.H.2
-
2
-
-
0001027028
-
Comparing 3D pharmacophore triplets and 2D fingerprints for selecting diverse compound subsets
-
A new detailed comparison of 3D pharmacophore triplets and 2D fingerprints for selecting compounds with different biological activities and in separating actives and inactives for a biological target
-
Matter H., Pötter T. Comparing 3D pharmacophore triplets and 2D fingerprints for selecting diverse compound subsets. J Chem Inform Comput Sci. 39:1999;1211-1225. A new detailed comparison of 3D pharmacophore triplets and 2D fingerprints for selecting compounds with different biological activities and in separating actives and inactives for a biological target.
-
(1999)
J Chem Inform Comput Sci
, vol.39
, pp. 1211-1225
-
-
Matter, H.1
Pötter, T.2
-
3
-
-
0001795138
-
Background theory of molecular diversity
-
P.M. Dean, & R.A. Lewis. London: Kluwer Academic Publishers. A good starting point for defining molecular diversity within its context. Many references are included
-
Gillet V.J. Background theory of molecular diversity. Dean P.M., Lewis R.A. Molecular Diversity in Drug Design. 1999;43-65 Kluwer Academic Publishers, London. A good starting point for defining molecular diversity within its context. Many references are included.
-
(1999)
Molecular Diversity in Drug Design
, pp. 43-65
-
-
Gillet, V.J.1
-
5
-
-
0002100872
-
Descriptors for diversity analysis
-
Brown R.D. Descriptors for diversity analysis. Perspect Drug Discov Design. 7/8:1997;31-49.
-
(1997)
Perspect Drug Discov Design
, vol.78
, pp. 31-49
-
-
Brown, R.D.1
-
6
-
-
0032234687
-
Advances in diversity profiling and combinatorial series design
-
Addresses in detail, from a technical point of view, issues related to molecular description, dimensionality reduction, compound selection and visualisation
-
Agrafiotis D.K., Myslik J.C., Salemme F.R. Advances in diversity profiling and combinatorial series design. Mol Divers. 4:1999;1-22. Addresses in detail, from a technical point of view, issues related to molecular description, dimensionality reduction, compound selection and visualisation.
-
(1999)
Mol Divers
, vol.4
, pp. 1-22
-
-
Agrafiotis, D.K.1
Myslik, J.C.2
Salemme, F.R.3
-
7
-
-
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 Inform Comput Sci. 37:1997;1-9.
-
(1997)
J Chem Inform Comput Sci
, vol.37
, pp. 1-9
-
-
Brown, R.D.1
Martin, Y.C.2
-
8
-
-
0000456406
-
On the equivalence between different descriptions of molecules: Value for computational approaches
-
Benigni R., Gallo G., Giorgi F., Giuliani A. On the equivalence between different descriptions of molecules: value for computational approaches. J Chem Inform Comput Sci. 39:1999;575-578.
-
(1999)
J Chem Inform Comput Sci
, vol.39
, pp. 575-578
-
-
Benigni, R.1
Gallo, G.2
Giorgi, F.3
Giuliani, A.4
-
9
-
-
0029783934
-
Neighbourhood behaviour: A useful concept for validation of 'molecular diversity' descriptors
-
Patterson D.E., Cramer R.D., Ferguson A.M., Clark R.D., Weinberger L.E. Neighbourhood behaviour: a useful concept for validation of 'molecular diversity' descriptors. J Med Chem. 39:1996;3049-3059.
-
(1996)
J Med Chem
, vol.39
, pp. 3049-3059
-
-
Patterson, D.E.1
Cramer, R.D.2
Ferguson, A.M.3
Clark, R.D.4
Weinberger, L.E.5
-
10
-
-
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 Inform Comput Sci. 36:1996;572-584.
-
(1996)
J Chem Inform Comput Sci
, vol.36
, pp. 572-584
-
-
Brown, R.D.1
Martin, Y.C.2
-
11
-
-
0039700206
-
Identification of a preferred set of molecular descriptors for compound classification based on principal component analysis
-
Xue L., Godden J., Gao H., Bajorath J. Identification of a preferred set of molecular descriptors for compound classification based on principal component analysis. J Chem Inform Comput Sci. 39:1999;699-704.
-
(1999)
J Chem Inform Comput Sci
, vol.39
, pp. 699-704
-
-
Xue, L.1
Godden, J.2
Gao, H.3
Bajorath, J.4
-
12
-
-
0033193582
-
Database searching for compounds with similar bological activity using short binary bit string representations of molecules
-
Xue L., Godden J.W., Bajorath J. Database searching for compounds with similar bological activity using short binary bit string representations of molecules. J Chem Inform Comput Sci. 39:1999;881-886.
-
(1999)
J Chem Inform Comput Sci
, vol.39
, pp. 881-886
-
-
Xue, L.1
Godden, J.W.2
Bajorath, J.3
-
13
-
-
0032817291
-
Investigation of classification methods for the prediction of activity in diverse chemical libraries
-
Extended comparison of different selection techniques and molecular descriptions
-
Dixon S.L., Villar H.O. Investigation of classification methods for the prediction of activity in diverse chemical libraries. J Comput Aided Mol Des. 13:1999;533-545. Extended comparison of different selection techniques and molecular descriptions.
-
(1999)
J Comput Aided Mol des
, vol.13
, pp. 533-545
-
-
Dixon, S.L.1
Villar, H.O.2
-
15
-
-
0001696622
-
Similarity searching in files of 3D chemical structures: Analysis of the BIOSTER database using 2D fingerprints and molecular field descriptors
-
in press. Emphasizes the usefulness of data fusion for combined 2D structural and molecular field descriptors
-
Gillet V.J., Schuffenhauer A., Willett P. Similarity searching in files of 3D chemical structures: analysis of the BIOSTER database using 2D fingerprints and molecular field descriptors. J Chem Inform Comput Sci. 2000;. in press. Emphasizes the usefulness of data fusion for combined 2D structural and molecular field descriptors.
-
(2000)
J Chem Inform Comput Sci
-
-
Gillet, V.J.1
Schuffenhauer, A.2
Willett, P.3
-
16
-
-
0033602543
-
Diversity analysis of 14 156 molecules tested by the National Cancer Institute for anti-HIV activity using the quantitative structure-activity relational expert system MCASE
-
This work relates the use of the MCASE program to derive QSAR models from a very large non-congeneric dataset
-
Klopman G., Tu M. Diversity analysis of 14 156 molecules tested by the National Cancer Institute for anti-HIV activity using the quantitative structure-activity relational expert system MCASE. J Med Chem. 42:1999;992-998. This work relates the use of the MCASE program to derive QSAR models from a very large non-congeneric dataset.
-
(1999)
J Med Chem
, vol.42
, pp. 992-998
-
-
Klopman, G.1
Tu, M.2
-
17
-
-
0033606945
-
Virtual combinatorial syntheses and computational screening of new potential anti-herpes compounds
-
This paper gives a good overview of the authors' work in terms of virtual screening for anti-herpes and also antibacterial, antifungal, hypoglycaemic, broncodilatator, anti-malarial, anti-taxoplasma and anti-histamininic activities
-
Julián-Ortiz J.V., Gálvez J., Muñoz-Collado C., García-Domenech R., Gimeno-Cardona C. Virtual combinatorial syntheses and computational screening of new potential anti-herpes compounds. J Med Chem. 42:1999;3308-3314. This paper gives a good overview of the authors' work in terms of virtual screening for anti-herpes and also antibacterial, antifungal, hypoglycaemic, broncodilatator, anti-malarial, anti-taxoplasma and anti-histamininic activities.
-
(1999)
J Med Chem
, vol.42
, pp. 3308-3314
-
-
Julián-Ortiz, J.V.1
Gálvez, J.2
Muñoz-Collado, C.3
García-Domenech, R.4
Gimeno-Cardona, C.5
-
18
-
-
0031904714
-
Computer-assisted rational design of immunosuppressive compounds
-
Grassy G., Calas B., Yasri A., Lahana R., Woo J., Iyer S., Kaczorek M., Floc'h R., Buelow R. Computer-assisted rational design of immunosuppressive compounds. Nat Biotechnol. 16:1998;748-752.
-
(1998)
Nat Biotechnol
, vol.16
, pp. 748-752
-
-
Grassy, G.1
Calas, B.2
Yasri, A.3
Lahana, R.4
Woo, J.5
Iyer, S.6
Kaczorek, M.7
Floc'h, R.8
Buelow, R.9
-
19
-
-
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. 12:1998;471-490.
-
(1998)
J Comput Aided Mol des
, vol.12
, pp. 471-490
-
-
Rarey, M.1
Dixon, J.S.2
-
20
-
-
0033523672
-
'Scaffold-hopping' by topological pharmacophore search: A contribution to virtual screening
-
Schneider G., Neidhart W., Giller T., Schmid G. 'Scaffold-hopping' by topological pharmacophore search: a contribution to virtual screening. Angew Chem Int Ed Engl. 38:1999;2894-2896.
-
(1999)
Angew Chem Int Ed Engl
, vol.38
, pp. 2894-2896
-
-
Schneider, G.1
Neidhart, W.2
Giller, T.3
Schmid, G.4
-
21
-
-
0002733254
-
An efficient algorithm for similarity analysis of molecules
-
article 17. URL
-
Durand, P.J., Pasari, R., Baker, J.W., Tsai, C.: An efficient algorithm for similarity analysis of molecules. Internet Journal of Chemistry 1999, 2:article 17. [URL: http://www.ijc.com ].
-
(1999)
Internet Journal of Chemistry
, vol.2
-
-
Durand, P.J.1
Pasari, R.2
Baker, J.W.3
Tsai, C.4
-
23
-
-
0001738878
-
Chemistry space metrics in diversity analysis, library design, and compound selection
-
Menard P.R., Mason J.S., Morize I., Bauerschmidt S. Chemistry space metrics in diversity analysis, library design, and compound selection. J Chem Inform Comput Sci. 38:1998;1204-1213.
-
(1998)
J Chem Inform Comput Sci
, vol.38
, pp. 1204-1213
-
-
Menard, P.R.1
Mason, J.S.2
Morize, I.3
Bauerschmidt, S.4
-
24
-
-
0001923937
-
Design and diversity analysis of large combinatorial libraries using cell-based methods
-
Schnur D. Design and diversity analysis of large combinatorial libraries using cell-based methods. J Chem Inform Comput Sci. 39:1999;36-45.
-
(1999)
J Chem Inform Comput Sci
, vol.39
, pp. 36-45
-
-
Schnur, D.1
-
25
-
-
0032619115
-
Application of nearest-neighbor and cluster analyses in pharmaceutical lead discovery
-
An application that relates the use of BCUT descriptors with cluster analysis and nearest-neighbours analysis to find more actives after high-throughput screening
-
Stanton D.T., Morris T.W., Roychoudhury S., Parker C.N. Application of nearest-neighbor and cluster analyses in pharmaceutical lead discovery. J Chem Inform Comput Sci. 39:1999;21-27. An application that relates the use of BCUT descriptors with cluster analysis and nearest-neighbours analysis to find more actives after high-throughput screening.
-
(1999)
J Chem Inform Comput Sci
, vol.39
, pp. 21-27
-
-
Stanton, D.T.1
Morris, T.W.2
Roychoudhury, S.3
Parker, C.N.4
-
26
-
-
0032728794
-
The information content of eigenvalues from modified adjacency matrices: Large scale and small scale correlations
-
Benigni R., Passerini L., Pino A., Giuliani A. The information content of eigenvalues from modified adjacency matrices: large scale and small scale correlations. Quant Struct Activ Rel. 18:1999;449-455.
-
(1999)
Quant Struct Activ Rel
, vol.18
, pp. 449-455
-
-
Benigni, R.1
Passerini, L.2
Pino, A.3
Giuliani, A.4
-
27
-
-
0000610487
-
Evaluation and use of BCUT descriptors in QSAR and QSPR studies
-
Stanton D.T. Evaluation and use of BCUT descriptors in QSAR and QSPR studies. J Chem Inform Comput Sci. 39:1999;11-20.
-
(1999)
J Chem Inform Comput Sci
, vol.39
, pp. 11-20
-
-
Stanton, D.T.1
-
28
-
-
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 Inform Comput Sci. 38:1998;165-179.
-
(1998)
J Chem Inform Comput Sci
, vol.38
, pp. 165-179
-
-
Gillet, V.J.1
Willett, P.2
Bradshaw, J.3
-
29
-
-
0033018922
-
Molecular diversity and its analysis
-
Describes information encoding and use in the Diverser program. The authors point out the importance of algorithm implementation that can drastically reduce time complexity in diversity evaluation and selection
-
Gorse D., Rees A., Kaczorek M., Lahana R. Molecular diversity and its analysis. Drug Discov Today. 4:1999;257-264. Describes information encoding and use in the Diverser program. The authors point out the importance of algorithm implementation that can drastically reduce time complexity in diversity evaluation and selection.
-
(1999)
Drug Discov Today
, vol.4
, pp. 257-264
-
-
Gorse, D.1
Rees, A.2
Kaczorek, M.3
Lahana, R.4
-
30
-
-
0033386157
-
Binning schemes for partition-based compound selection
-
Good technical description of the cell-based technique with different binning schemes
-
Bayley M.J., Willett P. Binning schemes for partition-based compound selection. J Mol Graph Model. 17:1999;10-18. Good technical description of the cell-based technique with different binning schemes.
-
(1999)
J Mol Graph Model
, vol.17
, pp. 10-18
-
-
Bayley, M.J.1
Willett, P.2
-
31
-
-
0001659519
-
Design of small libraries for lead exploration
-
P.M. Dean, & R.A. Lewis. London: Kluwer Academic Publishers. Interesting point of view and description of the use of multivariate analysis and experimental design in drug discovery. Focusses on the fact that well-selected and accurate biological data are better than many non-informative and crude ones
-
Andersson P.M., Linusson A., Wold S., Sjostrom M., Lundstedt T., Norden B. Design of small libraries for lead exploration. Dean P.M., Lewis R.A. Molecular Diversity in Drug Design. 1999;197-220 Kluwer Academic Publishers, London. Interesting point of view and description of the use of multivariate analysis and experimental design in drug discovery. Focusses on the fact that well-selected and accurate biological data are better than many non-informative and crude ones.
-
(1999)
Molecular Diversity in Drug Design
, pp. 197-220
-
-
Andersson, P.M.1
Linusson, A.2
Wold, S.3
Sjostrom, M.4
Lundstedt, T.5
Norden, B.6
-
32
-
-
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 Inform Comput Sci. 39:1999;28-35.
-
(1999)
J Chem Inform Comput Sci
, vol.39
, pp. 28-35
-
-
Pearlman, R.S.1
Smith, K.M.2
-
33
-
-
0000481568
-
Development and validation of a novel variable selection technique with application to multidimensional quantitative structure-activity relationship studies
-
Waller C.L., Bradley M.P. Development and validation of a novel variable selection technique with application to multidimensional quantitative structure-activity relationship studies. J Chem Inform Comput Sci. 39:1999;345-355.
-
(1999)
J Chem Inform Comput Sci
, vol.39
, pp. 345-355
-
-
Waller, C.L.1
Bradley, M.P.2
-
34
-
-
0031712539
-
Generalized cluster significance analysis and stepwise cluster significance analysis with conditional probabilities
-
Rose V.S., Wood J. Generalized cluster significance analysis and stepwise cluster significance analysis with conditional probabilities. Quant Struct Activ Rel. 17:1998;348-356.
-
(1998)
Quant Struct Activ Rel
, vol.17
, pp. 348-356
-
-
Rose, V.S.1
Wood, J.2
-
35
-
-
0032856748
-
Embedded cluster modelling - A novel method for analysing embedded data sets
-
Worth A.P., Cronin M.T.D. Embedded cluster modelling - a novel method for analysing embedded data sets. Quant Struct Activ Rel. 18:1999;229-235.
-
(1999)
Quant Struct Activ Rel
, vol.18
, pp. 229-235
-
-
Worth, A.P.1
Cronin, M.T.D.2
-
36
-
-
0040888006
-
A new efficient approach for variable selection based on multiregression: Prediction of gas chromatographic retention times and response factors
-
Lucic B., Trinajstic N. A new efficient approach for variable selection based on multiregression: prediction of gas chromatographic retention times and response factors. J Chem Inform Comput Sci. 39:1999;610-621.
-
(1999)
J Chem Inform Comput Sci
, vol.39
, pp. 610-621
-
-
Lucic, B.1
Trinajstic, N.2
-
37
-
-
0001268633
-
Outlier detection in multivariate analytical chemical data
-
Egan W.J., Morgan S.L. Outlier detection in multivariate analytical chemical data. Anal Chem. 70:1998;2372-2379.
-
(1998)
Anal Chem
, vol.70
, pp. 2372-2379
-
-
Egan, W.J.1
Morgan, S.L.2
-
38
-
-
0000717999
-
Data structure comparison using box counting analysis
-
Tominaga Y. Data structure comparison using box counting analysis. J Chem Inform Comput Sci. 38:1998;867-875.
-
(1998)
J Chem Inform Comput Sci
, vol.38
, pp. 867-875
-
-
Tominaga, Y.1
-
39
-
-
15844383852
-
Selecting combinatorial libraries to optimize diversity and physical properties
-
Describes the implementation of a genetic algorithm to optimise structural and functional diversity. Examples of library design are given for two- and three-component reactions
-
Gillet V.J., Willett P., Bradshaw J., Green D.V.S. Selecting combinatorial libraries to optimize diversity and physical properties. J Chem Inform Comput Sci. 39:1999;169-177. Describes the implementation of a genetic algorithm to optimise structural and functional diversity. Examples of library design are given for two- and three-component reactions.
-
(1999)
J Chem Inform Comput Sci
, vol.39
, pp. 169-177
-
-
Gillet, V.J.1
Willett, P.2
Bradshaw, J.3
Green, D.V.S.4
-
40
-
-
0032012086
-
Rational combinatorial library design. 2. Rational design of targeted combinatorial peptide libraries using chemical similarity probe and the inverse QSAR approaches
-
Cho S.J., Zheng W., Tropsha A. Rational combinatorial library design. 2. Rational design of targeted combinatorial peptide libraries using chemical similarity probe and the inverse QSAR approaches. J Chem Inform Comput Sci. 38:1998;259-268.
-
(1998)
J Chem Inform Comput Sci
, vol.38
, pp. 259-268
-
-
Cho, S.J.1
Zheng, W.2
Tropsha, A.3
-
41
-
-
0032011973
-
Rational combinatorial library design. 1. Focus-2D: A new approach to the design of targeted combinatorial chemical libraries
-
Zheng W., Cho S.J., Tropsha A. Rational combinatorial library design. 1. Focus-2D: a new approach to the design of targeted combinatorial chemical libraries. J Chem Inform Comput Sci. 38:1998;251-258.
-
(1998)
J Chem Inform Comput Sci
, vol.38
, pp. 251-258
-
-
Zheng, W.1
Cho, S.J.2
Tropsha, A.3
-
42
-
-
0032587975
-
Rational combinatorial library design. 3. Simulated annealing guided evaluation (SAGE) of molecular diversity: A novel computational tool for universal library design and database mining
-
Zheng W., Cho S.J., Waller C.L., Tropsha A. Rational combinatorial library design. 3. Simulated annealing guided evaluation (SAGE) of molecular diversity: a novel computational tool for universal library design and database mining. J Chem Inform Comput Sci. 39:1999;738-746.
-
(1999)
J Chem Inform Comput Sci
, vol.39
, pp. 738-746
-
-
Zheng, W.1
Cho, S.J.2
Waller, C.L.3
Tropsha, A.4
-
43
-
-
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. 38:1995;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
-
44
-
-
0032600672
-
Beyond mere diversity: Tailoring combinatorial libraries for drug discovery
-
Describes in detail the use of the experimental design approach to design combinatorial libraries. A good example of first-stage reactant selection or elimination to remove unwanted molecules from the beginning
-
Martin E.J., Critchlow R.E. Beyond mere diversity: tailoring combinatorial libraries for drug discovery. J Comb Chem. 1:1999;32-45. Describes in detail the use of the experimental design approach to design combinatorial libraries. A good example of first-stage reactant selection or elimination to remove unwanted molecules from the beginning.
-
(1999)
J Comb Chem
, vol.1
, pp. 32-45
-
-
Martin, E.J.1
Critchlow, R.E.2
-
45
-
-
0000528756
-
The effectiveness of reactant pools for generating structurally-diverse combinatorial libraries
-
Gillet V.J., Willett P., Bradshaw J. The effectiveness of reactant pools for generating structurally-diverse combinatorial libraries. J Chem Inform Comput Sci. 37:1997;731-740.
-
(1997)
J Chem Inform Comput Sci
, vol.37
, pp. 731-740
-
-
Gillet, V.J.1
Willett, P.2
Bradshaw, J.3
-
46
-
-
0030831365
-
New methodology for profiling combinatorial libraries and screening sets: Cleaning up the design process with HARPick
-
Good A.C., Lewis R.A. New methodology for profiling combinatorial libraries and screening sets: cleaning up the design process with HARPick. J Med Chem. 40:1997;3926-3936.
-
(1997)
J Med Chem
, vol.40
, pp. 3926-3936
-
-
Good, A.C.1
Lewis, R.A.2
-
47
-
-
0033217178
-
Implementation of a system for reagent selection and library enumeration, profiling, and design
-
Description of the program ADEPT that is based on Daylight Tools
-
Leach A.R., Bradshaw J., Green D.V.S., Hann M.M. Implementation of a system for reagent selection and library enumeration, profiling, and design. J Chem Inform Comput Sci. 39:1999;1161-1172. Description of the program ADEPT that is based on Daylight Tools.
-
(1999)
J Chem Inform Comput Sci
, vol.39
, pp. 1161-1172
-
-
Leach, A.R.1
Bradshaw, J.2
Green, D.V.S.3
Hann, M.M.4
-
48
-
-
0001916126
-
An efficient implementation of distance-based diversity measure based on k-d trees
-
Agrafiotis D.K., Labanov V.S. An efficient implementation of distance-based diversity measure based on k-d trees. J Chem Inform Comput Sci. 39:1999;51-58.
-
(1999)
J Chem Inform Comput Sci
, vol.39
, pp. 51-58
-
-
Agrafiotis, D.K.1
Labanov, V.S.2
-
49
-
-
0002647926
-
Rapid quantification of molecular diversity for selective database acquisition
-
Turner D.B., Tyrrell S.M., Willett P. Rapid quantification of molecular diversity for selective database acquisition. J Chem Inform Comput Sci. 37:1997;18-22.
-
(1997)
J Chem Inform Comput Sci
, vol.37
, pp. 18-22
-
-
Turner, D.B.1
Tyrrell, S.M.2
Willett, P.3
-
50
-
-
0003989041
-
Subset selection methods for chemical databases
-
P.M. Dean, & R.A. Lewis. London: Kluwer Academic Publishers. Full description of selection methods with high-level algorithms and many references. A large part is devoted to an overview of the evaluation and comparison of selection methods
-
Willett P. Subset selection methods for chemical databases. Dean P.M., Lewis R.A. Molecular Diversity in Drug Design. 1999;115-140 Kluwer Academic Publishers, London. Full description of selection methods with high-level algorithms and many references. A large part is devoted to an overview of the evaluation and comparison of selection methods.
-
(1999)
Molecular Diversity in Drug Design
, pp. 115-140
-
-
Willett, P.1
-
51
-
-
0032509984
-
Random or rational design? Evaluation of diverse compound subsets from chemical structure databases
-
Potter T., Matter H. Random or rational design? Evaluation of diverse compound subsets from chemical structure databases. J Med Chem. 41:1998;478-488.
-
(1998)
J Med Chem
, vol.41
, pp. 478-488
-
-
Potter, T.1
Matter, H.2
-
52
-
-
0004939131
-
Definition of an optimal subset of organic substituents. Interactive visual comparison of various selection algorithms
-
article 14. URL Nice way of explaining and comparing selection algorithms in an interactive fashion
-
Eichler U, Ertl P, Gobbi A, Rohde B: Definition of an optimal subset of organic substituents. Interactive visual comparison of various selection algorithms. Internet Journal of Chemistry 1999, 2:article 14. URL: http://www.ijc.com ] Nice way of explaining and comparing selection algorithms in an interactive fashion.
-
(1999)
Internet Journal of Chemistry
, vol.2
-
-
Eichler, U.1
Ertl, P.2
Gobbi, A.3
Rohde, B.4
-
54
-
-
0032450993
-
Comparison of chemical databases: Analysis of molecular diversity with self organising maps (SOM)
-
Bernard P., Golbraikh A., Kireev D., Chretien J.R., Rozhkova N. Comparison of chemical databases: analysis of molecular diversity with self organising maps (SOM). Analysis. 26:1998;233-341.
-
(1998)
Analysis
, vol.26
, pp. 233-341
-
-
Bernard, P.1
Golbraikh, A.2
Kireev, D.3
Chretien, J.R.4
Rozhkova, N.5
|