-
2
-
-
0037404468
-
Selection criteria for drug-like compounds
-
Muegge, I., Selection criteria for drug-like compounds, Med. Res. Rev., 23 (2003) 302-321.
-
(2003)
Med. Res. Rev.
, vol.23
, pp. 302-321
-
-
Muegge, I.1
-
3
-
-
2342514226
-
Guided docking approaches to structure-based design and screening
-
Fradera, X. and Mestres, J., Guided docking approaches to structure-based design and screening, Curr. Top. Med. Chem., 4 (2004) 687-700.
-
(2004)
Curr. Top. Med. Chem.
, vol.4
, pp. 687-700
-
-
Fradera, X.1
Mestres, J.2
-
4
-
-
0043173785
-
ChemSpaceshuttle: A tool for data mining in drug discovery by classification, projection, and 3D visualization
-
Givehchi, A., Dietrich, A., Wrede, P. and Schneider, G., ChemSpaceshuttle: A tool for data mining in drug discovery by classification, projection, and 3D visualization, QSAR Comb. Sci., 5 (2003) 549-559.
-
(2003)
QSAR Comb. Sci.
, vol.5
, pp. 549-559
-
-
Givehchi, A.1
Dietrich, A.2
Wrede, P.3
Schneider, G.4
-
5
-
-
28344437357
-
-
The Chemical Computing Group Inc., MOE Manual, URL: http://www.chemcomp. com/Joumal_of_CCG/Features/descr.htm, 2004.
-
(2004)
MOE Manual
-
-
-
7
-
-
0033045557
-
A comparative study of ligand-receptor complex binding affinity prediction methods based on glycogen phosphorylase inhibitors
-
So, S.S. and Karplus, M., A comparative study of ligand-receptor complex binding affinity prediction methods based on glycogen phosphorylase inhibitors, J. Comp. Aided Mol. Des., 13 (1999) 243-258.
-
(1999)
J. Comp. Aided Mol. Des.
, vol.13
, pp. 243-258
-
-
So, S.S.1
Karplus, M.2
-
8
-
-
0035438386
-
Toward an optimal procedure for variable selection and QSAR model building
-
Yasri, A. and Hartsough, D., Toward an optimal procedure for variable selection and QSAR model building, J. Chem. Inf. Comp. Sci., 41 (2001) 1218-1227.
-
(2001)
J. Chem. Inf. Comp. Sci.
, vol.41
, pp. 1218-1227
-
-
Yasri, A.1
Hartsough, D.2
-
9
-
-
0344121835
-
Comparison of MLR, PLS and GA-MLR in QSAR analysis
-
Saxena, A.K. and Prathipati, P., Comparison of MLR, PLS and GA-MLR in QSAR analysis, SAR QSAR Environ. Res., 14 (2003) 433-445.
-
(2003)
SAR QSAR Environ. Res.
, vol.14
, pp. 433-445
-
-
Saxena, A.K.1
Prathipati, P.2
-
10
-
-
0031735526
-
Artificial neural networks for computer-based molecular design
-
Schneider, G. and Wrede, P., Artificial neural networks for computer-based molecular design, Prog. Biophys. Mol. Biol., 70 (1998) 175-222.
-
(1998)
Prog. Biophys. Mol. Biol.
, vol.70
, pp. 175-222
-
-
Schneider, G.1
Wrede, P.2
-
11
-
-
84956806303
-
Database profiling by neural networks
-
Böhm, H.-J. and Schneider, G. (Eds.), Wiley-VCH, Weinheim
-
Sadowski, J., Database profiling by neural networks, in Böhm, H.-J. and Schneider, G. (Eds.), Virtual Screening for Bioactive Molecules, Wiley-VCH, Weinheim, 2000, pp. 117-130.
-
(2000)
Virtual Screening for Bioactive Molecules
, pp. 117-130
-
-
Sadowski, J.1
-
13
-
-
0242467732
-
Collection of bioactive reference compounds for focused library design
-
Schneider, P. and Schneider, G., Collection of bioactive reference compounds for focused library design, QSAR Comb. Sci., 22 (2003) 713-718.
-
(2003)
QSAR Comb. Sci.
, vol.22
, pp. 713-718
-
-
Schneider, P.1
Schneider, G.2
-
14
-
-
0003189662
-
-
MIT Press, Cambridge, MA
-
Anderson, J.A., Pellionisz, A. and Rosenfield, E. (Eds.) Neurocomputing 2: Directions for Research, MIT Press, Cambridge, MA, 1990.
-
(1990)
Neurocomputing 2: Directions for Research
-
-
Anderson, J.A.1
Pellionisz, A.2
Rosenfield, E.3
-
15
-
-
0004053815
-
-
MIT Press, Cambridge, MA
-
Churchland, P.S. and Sejnowski, T.J., The Computational Brain, MIT Press, Cambridge, MA, 1992.
-
(1992)
The Computational Brain
-
-
Churchland, P.S.1
Sejnowski, T.J.2
-
16
-
-
0000646059
-
Learning internal representations by error propagation
-
Rumelhart, D.E. and McClelland, J.L. (Eds.), MIT Press, Cambridge, MA
-
Rumelhart, D.E., Hinton, G.E. and Williams, R.J., Learning internal representations by error propagation, in Rumelhart, D.E. and McClelland, J.L. (Eds.), Parallel Distributed Processing, Vol. 1, MIT Press, Cambridge, MA, 1986, pp. 318-362.
-
(1986)
Parallel Distributed Processing
, vol.1
, pp. 318-362
-
-
Rumelhart, D.E.1
Hinton, G.E.2
Williams, R.J.3
-
17
-
-
0003396255
-
-
Demuth, H. and Beal, M., Neural Network Toolbox, User's Guide, Version 4, 2001.
-
(2001)
Neural Network Toolbox, User's Guide, Version 4
-
-
Demuth, H.1
Beal, M.2
-
18
-
-
0003593041
-
-
PWS Publishing, Boston, MA
-
Hagan, M.T., Demuth, H.B. and Beale, M.H., Neural Newark Design, PWS Publishing, Boston, MA, 1996.
-
(1996)
Neural Newark Design
-
-
Hagan, M.T.1
Demuth, H.B.2
Beale, M.H.3
-
19
-
-
0028543366
-
Training feedforward networks with the Marquardt algorithm
-
Hagan, M.T. and Menhaj, M., Training feedforward networks with the Marquardt algorithm, IEEE Trans. Neural Networks, 5 (1994) 989-993.
-
(1994)
IEEE Trans. Neural Networks
, vol.5
, pp. 989-993
-
-
Hagan, M.T.1
Menhaj, M.2
-
21
-
-
0034868132
-
Genetic algorithms in chemometrics and chemistry: A review
-
Leardi, R., Genetic algorithms in chemometrics and chemistry: A review, J. Chemometr., 15(7) (2001) 559-569.
-
(2001)
J. Chemometr.
, vol.15
, Issue.7
, pp. 559-569
-
-
Leardi, R.1
-
22
-
-
0033647286
-
Application of genetic algorithm-PLS for feature selection in spectral data sets
-
Leardi, R., Application of genetic algorithm-PLS for feature selection in spectral data sets, J. Chemometr., 14(5-6) (2000) 643-655.
-
(2000)
J. Chemometr.
, vol.14
, Issue.5-6
, pp. 643-655
-
-
Leardi, R.1
-
23
-
-
0033647286
-
Genetic algorithms for a strategy for feature selection
-
Leardi, R., Boggia, R. and Terrile, M., Genetic algorithms for a strategy for feature selection, J. Chemometr., 14(5-6) (2000) 643-655.
-
(2000)
J. Chemometr.
, vol.14
, Issue.5-6
, pp. 643-655
-
-
Leardi, R.1
Boggia, R.2
Terrile, M.3
-
24
-
-
28344432425
-
Practical approaches to evolutionary design
-
Böhm, H.-J., Schneider, G. (Eds.), Wiley-VCH, Weinheim
-
Weber, L., Practical approaches to evolutionary design, in Böhm, H.-J., Schneider, G. (Eds.), Virtual Screening for Bioactive Molecules, Wiley-VCH, Weinheim, 2000, pp. 187-205.
-
(2000)
Virtual Screening for Bioactive Molecules
, pp. 187-205
-
-
Weber, L.1
-
25
-
-
0027457620
-
Receiver-operating characteristic (ROC) plots: A fundamental evaluation tool in clinical medicine
-
Zweig, M.H. and Campbell, G., Receiver-operating characteristic (ROC) plots: A fundamental evaluation tool in clinical medicine, Clin. Chem., 39 (1993) 561-577.
-
(1993)
Clin. Chem.
, vol.39
, pp. 561-577
-
-
Zweig, M.H.1
Campbell, G.2
-
26
-
-
0019402866
-
Selection and interpretation of diagnostic tests and procedures
-
Griner, P.F., Mayewski, R.J., Mushlin, A.I. and Greenland, P., Selection and interpretation of diagnostic tests and procedures, Ann. Int. Med., 94 (1981) 555-600.
-
(1981)
Ann. Int. Med.
, vol.94
, pp. 555-600
-
-
Griner, P.F.1
Mayewski, R.J.2
Mushlin, A.I.3
Greenland, P.4
-
27
-
-
0020083498
-
The meaning and use of the area under a receiver operating characteristic (ROC) curve
-
Hanley, J.A. and McNeil, B.J., The meaning and use of the area under a receiver operating characteristic (ROC) curve, Radiology, 143 (1982) 29-36.
-
(1982)
Radiology
, vol.143
, pp. 29-36
-
-
Hanley, J.A.1
McNeil, B.J.2
-
28
-
-
0020524559
-
A method of computing the areas under receiver operating characteristic curves derived from the same cases
-
Hanley, J.A. and McNeil, B.J., A method of computing the areas under receiver operating characteristic curves derived from the same cases, Radiology, 148 (1983) 839-843.
-
(1983)
Radiology
, vol.148
, pp. 839-843
-
-
Hanley, J.A.1
McNeil, B.J.2
-
29
-
-
0018079655
-
Basic principles of ROC analysis
-
Metz, C.E., Basic principles of ROC analysis, Semin. Nuclear Med., 8 (1978) 283-298.
-
(1978)
Semin. Nuclear Med.
, vol.8
, pp. 283-298
-
-
Metz, C.E.1
-
30
-
-
0012293533
-
Homology induction: The use of machine learning to improve sequence similarity searches
-
Karwath, A. and King, R.D., Homology induction: The use of machine learning to improve sequence similarity searches, BMC Bioinform., 3(11) (2002).
-
(2002)
BMC Bioinform.
, vol.3
, Issue.11
-
-
Karwath, A.1
King, R.D.2
-
31
-
-
0038238080
-
Statistical methods for ranking differentially expressed genes
-
Broberg, P., Statistical methods for ranking differentially expressed genes. Genome Biol., 4(R41) (2003).
-
(2003)
Genome Biol.
, vol.4
, Issue.R41
-
-
Broberg, P.1
-
32
-
-
0026116468
-
Orthogonal least squares learning algorithm for radial basis function networks
-
Chen, S., Cowan, C.F.N. and Grant, P.M., Orthogonal least squares learning algorithm for radial basis function networks, IEEE Trans. Neural Networks, 2(2) (1991) 302-309.
-
(1991)
IEEE Trans. Neural Networks
, vol.2
, Issue.2
, pp. 302-309
-
-
Chen, S.1
Cowan, C.F.N.2
Grant, P.M.3
-
33
-
-
0000672424
-
Fast learning in networks of locally-tuned processing units
-
Moody, J. and Darken, C.J., Fast learning in networks of locally-tuned processing units, Neural Comput., 1-2 (1989) 281-294.
-
(1989)
Neural Comput.
, vol.1-2
, pp. 281-294
-
-
Moody, J.1
Darken, C.J.2
-
34
-
-
0000621802
-
Multivariable functional interpolation and adaptive networks
-
Broomhead, D.S. and Lowe, D., Multivariable functional interpolation and adaptive networks, Complex Sys., 2 (1988) 321-355.
-
(1988)
Complex Sys.
, vol.2
, pp. 321-355
-
-
Broomhead, D.S.1
Lowe, D.2
-
35
-
-
0001355838
-
Radial basis function for multivariate interpolation: A review
-
Cox, M.G. and Mason, J.C. (Eds.), Oxford University Press, New York
-
Powell, M.J.D., Radial basis function for multivariate interpolation: A review, in Cox, M.G. and Mason, J.C. (Eds.), Algorithm for the Approximation of Function and Data, Oxford University Press, New York, 1985, pp. 143-167.
-
(1985)
Algorithm for the Approximation of Function and Data
, pp. 143-167
-
-
Powell, M.J.D.1
-
36
-
-
0026898938
-
On the training of radial basis function classifiers
-
Musavi, M.T., Ahmed, W., Chan, K.H., Faris, K.B. and Hummels, D.M., On the training of radial basis function classifiers, Neural Networks, 5 (1992) 595-603.
-
(1992)
Neural Networks
, vol.5
, pp. 595-603
-
-
Musavi, M.T.1
Ahmed, W.2
Chan, K.H.3
Faris, K.B.4
Hummels, D.M.5
-
38
-
-
0004030839
-
-
Massachussets Institute of Technology, AI Lab, Cambridge, MA
-
Poggio, T. and Girosi, F., A Theory of Networks for Approximation and Learning, Massachussets Institute of Technology, AI Lab, Cambridge, MA, 1989.
-
(1989)
A Theory of Networks for Approximation and Learning
-
-
Poggio, T.1
Girosi, F.2
-
39
-
-
0035015680
-
Three learning phases for radial-basis-function networks
-
Schwenker, F., Kestler, H.A. and Palm, G., Three learning phases for radial-basis-function networks, Neural Networks, 14 (2001) 439-458.
-
(2001)
Neural Networks
, vol.14
, pp. 439-458
-
-
Schwenker, F.1
Kestler, H.A.2
Palm, G.3
-
41
-
-
28344457532
-
-
URL: http://www.statsoftinc.com/.
-
-
-
-
43
-
-
3042580671
-
Impact of descriptor vector scaling on classification drugs and nondrugs with artificial neural networks
-
Givehchi, A. and Schneider, G., Impact of descriptor vector scaling on classification drugs and nondrugs with artificial neural networks, J. Mol. Model, 10 (2004) 204-211.
-
(2004)
J. Mol. Model
, vol.10
, pp. 204-211
-
-
Givehchi, A.1
Schneider, G.2
-
44
-
-
0034266869
-
Adaptive natural gradient learning algorithms for various stochastic models
-
Park, H., Amari, S. and Fukumizu, K., Adaptive natural gradient learning algorithms for various stochastic models, Neural Networks, 13 (2000) 755-764.
-
(2000)
Neural Networks
, vol.13
, pp. 755-764
-
-
Park, H.1
Amari, S.2
Fukumizu, K.3
-
45
-
-
0031921607
-
Feed forward neural networks for the analysis of censored survival data: A partial logistic regression approach
-
Biganzoli, E., Boracchi, P., Mariani, L. and Marubini, E., Feed forward neural networks for the analysis of censored survival data: A partial logistic regression approach, Stat. Med., 17 (1998) 116-186.
-
(1998)
Stat. Med.
, vol.17
, pp. 116-186
-
-
Biganzoli, E.1
Boracchi, P.2
Mariani, L.3
Marubini, E.4
-
46
-
-
0032096333
-
The error surface of the 2-2-1 XOR network: The finite stationary points
-
Sprinkhuizen-Kuyper, I.G. and Boers, E.J.W., The error surface of the 2-2-1 XOR network: The finite stationary points, Neural Networks, 11 (1998) 683-690.
-
(1998)
Neural Networks
, vol.11
, pp. 683-690
-
-
Sprinkhuizen-Kuyper, I.G.1
Boers, E.J.W.2
-
47
-
-
0034842475
-
An approach to guaranteeing generalisation in neural networks
-
Polhill, J.G. and Weir, M.K., An approach to guaranteeing generalisation in neural networks, Neural Networks, 14 (2001) 1035-1048.
-
(2001)
Neural Networks
, vol.14
, pp. 1035-1048
-
-
Polhill, J.G.1
Weir, M.K.2
-
48
-
-
0032100147
-
XOR has no local minima: A case study in neural network error surface analysis
-
Hamey, L.G.C., XOR has no local minima: A case study in neural network error surface analysis, Neural Networks, 11 (1998) 669-681.
-
(1998)
Neural Networks
, vol.11
, pp. 669-681
-
-
Hamey, L.G.C.1
-
49
-
-
84956830508
-
Evolutionary molecular design in virtual fitnet landscape
-
Böhm, H.-J. and Schneider, G. (Eds.), Wiley-VCH, Weinheim
-
Schneider, G., Evolutionary molecular design in virtual fitnet landscape, in Böhm, H.-J. and Schneider, G. (Eds.), Virtual Screening for Bioactive Molecules, Wiley-VCH, Weinheim, 2000, pp. 161-186.
-
(2000)
Virtual Screening for Bioactive Molecules
, pp. 161-186
-
-
Schneider, G.1
-
50
-
-
0345548661
-
Comparison of support vector machine and artificial neural network systems for drug/nondrug classification
-
Byvatov, E., Fechner, U., Sadowski, J. and Schneider, G., Comparison of support vector machine and artificial neural network systems for drug/nondrug classification, J. Chem. Inf. Comput. Sci., 43 (2003) 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
-
51
-
-
0042700229
-
Genetic algorithm applied to the selection of factors in principal component-artificial neural networks: Application to QSAR study of calcium channel antagonist activity of 1,4-dihydropyridines(nifedipine analogous)
-
Hemmateenejad, B., Akhond, M., Miri, R. and Shamsipur, M., Genetic algorithm applied to the selection of factors in principal component-artificial neural networks: Application to QSAR study of calcium channel antagonist activity of 1,4-dihydropyridines(nifedipine analogous), J. Chem. Inf. Comput. Sci., 43 (2003) 1328-1334.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1328-1334
-
-
Hemmateenejad, B.1
Akhond, M.2
Miri, R.3
Shamsipur, M.4
-
52
-
-
0001626393
-
Quantitative structure-property relationships for the prediction of vapor pressures of organic compounds from molecular structures
-
McClelland, H.E. and Jurs, P., Quantitative structure-property relationships for the prediction of vapor pressures of organic compounds from molecular structures, J. Chem. Inf. Comput. Sci., 40 (2000) 967-975.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 967-975
-
-
McClelland, H.E.1
Jurs, P.2
-
53
-
-
0030188379
-
Neural network studies. 2. Variable selection
-
Tetko, I.V., Villa, A.E. and Livingstone, D.J., Neural network studies. 2. Variable selection, J. Chem. Inf. Comput. Sci., 36 (1996) 794-803.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 794-803
-
-
Tetko, I.V.1
Villa, A.E.2
Livingstone, D.J.3
-
54
-
-
49149147973
-
Iterative partial equalization of orbital electronegativity: A rapid access to atomic charges
-
Gasteiger, J. and Marsali, M., Iterative partial equalization of orbital electronegativity: A rapid access to atomic charges, Tetrahedron, 36 (1980) 3219-3288.
-
(1980)
Tetrahedron
, vol.36
, pp. 3219-3288
-
-
Gasteiger, J.1
Marsali, M.2
-
55
-
-
0001509942
-
Prediction of physiochemical parameters by atomic contributions
-
Wildman, S.A. and Crippen, G.M., Prediction of physiochemical parameters by atomic contributions, J. Chem. Inf. Comput. Sci., 39 (1999) 868-873.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 868-873
-
-
Wildman, S.A.1
Crippen, G.M.2
-
56
-
-
9444296174
-
Highly discriminating distance-based topological index
-
Balaban, A.T., Highly discriminating distance-based topological index, Chem. Phys. Lett., 89 (1982) 399-404.
-
(1982)
Chem. Phys. Lett.
, vol.89
, pp. 399-404
-
-
Balaban, A.T.1
-
57
-
-
0037498037
-
Prediction of aqueous solubility and partition coefficient optimized by a genetic algorithm based descriptor selection method
-
Wegner, J.K. and Zell, A., Prediction of aqueous solubility and partition coefficient optimized by a genetic algorithm based descriptor selection method, J. Chem. Inf. Comput. Sci., 43 (2003) 1077-1084.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1077-1084
-
-
Wegner, J.K.1
Zell, A.2
-
58
-
-
0036827077
-
Property-based design of GPCR-targeted library
-
Balakin, K.V., Tkachenko, S.E., Lang, S.A., Okun, I., Ivashchenko, A.A. and Savchuk, N.P., Property-based design of GPCR-targeted library, J. Chem. Inf. Comput. Sci., 42 (2002) 1332-1342.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 1332-1342
-
-
Balakin, K.V.1
Tkachenko, S.E.2
Lang, S.A.3
Okun, I.4
Ivashchenko, A.A.5
Savchuk, N.P.6
-
59
-
-
0032572819
-
Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?
-
Ajay, A., Walters, W.P. and Murcko, M.A., Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?, J. Med. Chem., 41 (1998) 3314-3324.
-
(1998)
J. Med. Chem.
, vol.41
, pp. 3314-3324
-
-
Ajay, A.1
Walters, W.P.2
Murcko, M.A.3
-
60
-
-
0032572816
-
A scoring scheme for discriminating between drugs and nondrugs
-
Sadowski, J. and Kubinyi, H., A scoring scheme for discriminating between drugs and nondrugs, J. Med. Chem., 41 (1998) 3325-3329.
-
(1998)
J. Med. Chem.
, vol.41
, pp. 3325-3329
-
-
Sadowski, J.1
Kubinyi, H.2
-
61
-
-
3242729478
-
Evaluation of distance metrics for ligand-based similarity searching
-
Fechner, U. and Schneider, G., Evaluation of distance metrics for ligand-based similarity searching, Chembiochem, 5 (2004) 538-540.
-
(2004)
Chembiochem
, vol.5
, pp. 538-540
-
-
Fechner, U.1
Schneider, G.2
-
62
-
-
2942700377
-
Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures
-
Hert, J., Willett, P., Wilton, D.J., Acklin, P., Azzaoui, K., Jacoby, E. and Schuffenhauer, A., Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures, J. Chem. Inf. Comput. Sci., 44 (2004) 1177-1785.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1177-1785
-
-
Hert, J.1
Willett, P.2
Wilton, D.J.3
Acklin, P.4
Azzaoui, K.5
Jacoby, E.6
Schuffenhauer, A.7
-
63
-
-
3242730615
-
Comparison of methods based on diversity and similarity for molecule selection and the analysis of drug discovery data
-
Lam, R.L. and Welch, W.J., Comparison of methods based on diversity and similarity for molecule selection and the analysis of drug discovery data, Methods Mol. Biol., 275 (2004) 301-316.
-
(2004)
Methods Mol. Biol.
, vol.275
, pp. 301-316
-
-
Lam, R.L.1
Welch, W.J.2
-
64
-
-
2942702317
-
SVM-based feature selection for characterization of focused compound collections
-
Byvatov, E. and Schneider, G., SVM-based feature selection for characterization of focused compound collections, J. Chem. Inf. Comput. Sci., 44 (2004) 993-999.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 993-999
-
-
Byvatov, E.1
Schneider, G.2
-
65
-
-
0345040882
-
Support vector machine applications in bioinformatics
-
Byvatov, E. and Schneider, G., Support vector machine applications in bioinformatics, Appl. Bioinform., 2 (2003) 67-77.
-
(2003)
Appl. Bioinform.
, vol.2
, pp. 67-77
-
-
Byvatov, E.1
Schneider, G.2
|