-
1
-
-
33947485697
-
A mathematical contribution to structure-activity studies
-
Free, S. M.; Wilson, J. W. A mathematical contribution to structure-activity studies. J. Med. Chem. 1964, 7, 395-399.
-
(1964)
J. Med. Chem.
, vol.7
, pp. 395-399
-
-
Free, S.M.1
Wilson, J.W.2
-
2
-
-
0242677271
-
A quantitative approach to biochemical structure-activity relationships
-
Hansch, C. A quantitative approach to biochemical structure-activity relationships. Acc. Chem. Res. 1969, 2, 232-239.
-
(1969)
Acc. Chem. Res.
, vol.2
, pp. 232-239
-
-
Hansch, C.1
-
3
-
-
0347454256
-
-
Joreskog, K.-G., Wold, H., Eds.; North-Holland, Amsterdam
-
Wold, S. In Systems under Indirect Observation - Volume II; Joreskog, K.-G., Wold, H., Eds.; North-Holland, Amsterdam, 1982.
-
(1982)
Systems under Indirect Observation
, vol.2
-
-
Wold, S.1
-
4
-
-
0030026012
-
Using artificial neural networks to predict biological activity from simple molecular structural considerations
-
Burden, F. R. Using artificial neural networks to predict biological activity from simple molecular structural considerations. Quant. Struct.-Ad. Relat. 1996, 15, 7-11.
-
(1996)
Quant. Struct.-Ad. Relat.
, vol.15
, pp. 7-11
-
-
Burden, F.R.1
-
5
-
-
0032572816
-
A scoring scheme for discriminating between drugs and nondrugs
-
Sadowski, J.; Kubinyi, H. A scoring scheme for discriminating between drugs and nondrugs. J. Med. Chem. 1998, 41, 3325-3329.
-
(1998)
J. Med. Chem.
, vol.41
, pp. 3325-3329
-
-
Sadowski, J.1
Kubinyi, H.2
-
6
-
-
0031261477
-
The discovery of indicator variables for QSAR using inductive logic programming
-
King, R. D.; Srinivasan, A. The discovery of indicator variables for QSAR using inductive logic programming. J. Comput.-Aided Mol. Des. 1997, 11, 571-580.
-
(1997)
J. Comput.-Aided Mol. Des.
, vol.11
, pp. 571-580
-
-
King, R.D.1
Srinivasan, A.2
-
7
-
-
0026303502
-
A machine learning approach to computer-aided molecular design
-
Bolis, G.; Di Pace, L.; Fabrocini, F. A machine learning approach to computer-aided molecular design. J. Comput.-Aided Mol. Des. 1991, 5, 617-628.
-
(1991)
J. Comput.-Aided Mol. Des.
, vol.5
, pp. 617-628
-
-
Bolis, G.1
Di Pace, L.2
Fabrocini, F.3
-
8
-
-
0024861871
-
Approximation by superpositions of a sigmoidal function
-
Cybenko, G. Approximation by superpositions of a sigmoidal function. Mathematics of Control Signals and Systems 1989, 2, 303-314.
-
(1989)
Mathematics of Control Signals and Systems
, vol.2
, pp. 303-314
-
-
Cybenko, G.1
-
9
-
-
0016381211
-
Substructural analysis. A novel approach to the problem of drug design
-
Cramer, R. D., III.; Redl, G.; Berkoff, C. E.. Substructural analysis. A novel approach to the problem of drug design. J. Med. Chem. 1974, 17, 7, 533-535.
-
(1974)
J. Med. Chem.
, vol.17
, Issue.7
, pp. 533-535
-
-
Cramer R.D. III1
Redl, G.2
Berkoff, C.E.3
-
10
-
-
0024375788
-
Comparison of fragment weighting schemes for substructural analysis
-
Ormerod, A.; Willett, P.; Bawden, D. Comparison of fragment weighting schemes for substructural analysis. Quant. Struct.-Act. Relat. 1989, 8, 115-129.
-
(1989)
Quant. Struct.-Act. Relat.
, vol.8
, pp. 115-129
-
-
Ormerod, A.1
Willett, P.2
Bawden, D.3
-
11
-
-
0032619434
-
Binary quantitative structure-activity relationship (QSAR) analysis of estrogen receptor ligands
-
Gao, H.; Williams, C.; Labute, P.; Bajorath, J. Binary quantitative structure-activity relationship (QSAR) analysis of estrogen receptor ligands. J. Chem. Inf. Comput. Sci. 1999, 39, 164-168.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 164-168
-
-
Gao, H.1
Williams, C.2
Labute, P.3
Bajorath, J.4
-
12
-
-
0033217466
-
Analysis of a large structure/biology 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/biology 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. III1
Farmen, M.W.2
Lambert, C.G.3
Brown, P.L.4
Young, S.S.5
-
13
-
-
0001475541
-
Binary formal inference-based recursive modeling using multiple atom and physicochemical property class pair and torsion descriptors as decision criteria
-
Cho, J. C.; Shen, F.; Hermsmeier, M. A. Binary formal inference-based recursive modeling using multiple atom and physicochemical 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, J.C.1
Shen, F.2
Hermsmeier, M.A.3
-
14
-
-
0001060215
-
Nonparametric regression applied to quantitative structure-activity relationships
-
Constans, P.; Hirst, J. D. Nonparametric regression applied to quantitative structure-activity relationships. J. Chem. Inf. Comput. Sci. 2000, 40, 452-459.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 452-459
-
-
Constans, P.1
Hirst, J.D.2
-
15
-
-
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
-
16
-
-
0003076470
-
Topological torsions: A new molecular descriptor for SAR applications. Comparison with other descriptors
-
Nilakantan, R.; Baumann, N.; Dixon, J. S.; Venkataraghavan, R. Topological torsions: a new molecular descriptor for SAR applications. Comparison with other descriptors. J. Chem. Inf. Comput. Sci. 1987, 27, 82-85.
-
(1987)
J. Chem. Inf. Comput. Sci.
, vol.27
, pp. 82-85
-
-
Nilakantan, R.1
Baumann, N.2
Dixon, J.S.3
Venkataraghavan, R.4
-
19
-
-
0017109036
-
Multivariate binary discrimination by the kernel method
-
Aitchison, J.; Aitken, C. G. G. Multivariate binary discrimination by the kernel method. Biometrika. 1976, 63, 413-420.
-
(1976)
Biometrika
, vol.63
, pp. 413-420
-
-
Aitchison, J.1
Aitken, C.G.G.2
-
20
-
-
0011983247
-
An alternative choice of smoothing for kernel-based density estimates in discrete discriminant analysis
-
Tutz, G. An alternative choice of smoothing for kernel-based density estimates in discrete discriminant analysis. Biometrika. 1986, 73, 405-411.
-
(1986)
Biometrika
, vol.73
, pp. 405-411
-
-
Tutz, G.1
-
21
-
-
0011924335
-
On cross-validation for discrete kernel estimates in discrimination
-
Tutz, G. On cross-validation for discrete kernel estimates in discrimination. Commun. Statistics - Theory Methods 1989, 18, 4145-4162.
-
(1989)
Commun. Statistics - Theory Methods
, vol.18
, pp. 4145-4162
-
-
Tutz, G.1
-
24
-
-
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
-
25
-
-
0346823513
-
Bounds on the Performance of a Greedy Algorithm for Probabilities
-
To appear
-
Gittins, J. C.; Harper, G. Bounds on the Performance of a Greedy Algorithm for Probabilities. To appear in Math. Operations Res..
-
Math. Operations Res.
-
-
Gittins, J.C.1
Harper, G.2
|