-
1
-
-
0028046665
-
Variable selection in QSAR studies. I. An evolutionary algorithm
-
Kubinyi, H. Variable selection in QSAR studies. I. An evolutionary algorithm. Quant. Struct.-Act. Relat. 1994, 13, 285-294.
-
(1994)
Quant. Struct.-Act. Relat.
, vol.13
, pp. 285-294
-
-
Kubinyi, H.1
-
2
-
-
85002377847
-
Genetic algorithms for a strategy for feature selection
-
Leardi, R.; Boggia, R.; Terrile, M. Genetic algorithms for a strategy for feature selection. J. Chemom. 1992, 6, 267-281.
-
(1992)
J. Chemom.
, vol.6
, pp. 267-281
-
-
Leardi, R.1
Boggia, R.2
Terrile, M.3
-
3
-
-
85002377847
-
Genetic algorithms as a strategy for feature selection
-
Leardi, R.; Boggia, R.; Terrile, M. Genetic algorithms as a strategy for feature selection. J. Chemom. 1992, 6, 267-281.
-
(1992)
J. Chemom.
, vol.6
, pp. 267-281
-
-
Leardi, R.1
Boggia, R.2
Terrile, M.3
-
4
-
-
0027416552
-
The use of neural networks for variable selection in QSAR
-
Wikel, J. H.; Dow, E. R. The use of neural networks for variable selection in QSAR. Bioorg. Med. Chem. Lett. 1993, 3, 645-651.
-
(1993)
Bioorg. Med. Chem. Lett.
, vol.3
, pp. 645-651
-
-
Wikel, J.H.1
Dow, E.R.2
-
5
-
-
0001912153
-
Comparison of forward selection, backward elimination, and generalized simulated annealing for variable selection
-
Sutter, J. M.; Kalivas, J. H. Comparison of forward selection, backward elimination, and generalized simulated annealing for variable selection. Microchem. J 1993, 47, 60-66.
-
(1993)
Microchem. J
, vol.47
, pp. 60-66
-
-
Sutter, J.M.1
Kalivas, J.H.2
-
6
-
-
0028467707
-
Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships
-
Rogers, D. R.; Hopfinger, A. J. Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships. J. Chem. Inf. Comput. Sci. 1994, 34, 854-866.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 854-866
-
-
Rogers, D.R.1
Hopfinger, A.J.2
-
7
-
-
0028597381
-
Variable selection in QSAR studies. II. a highly efficient combination of systematic search and evolution
-
Kubinyi, H. Variable selection in QSAR studies. II. A highly efficient combination of systematic search and evolution. Quant. Struct.-Act. Relat. 1994, 13, 393-401.
-
(1994)
Quant. Struct.-Act. Relat.
, vol.13
, pp. 393-401
-
-
Kubinyi, H.1
-
8
-
-
0028548591
-
Evolutionary programming applied to the development of quantitative structure-activity relationships and quantitative structure-property relationships
-
Luke, B. T. Evolutionary programming applied to the development of quantitative structure-activity relationships and quantitative structure-property relationships. J. Chem. Inf. Comput. Sci. 1994, 34, 1279-1287.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 1279-1287
-
-
Luke, B.T.1
-
9
-
-
84984302791
-
Application of genetic algorithms feature selection under full validation conditions and to outlier detection
-
Leardi, R. Application of genetic algorithms feature selection under full validation conditions and to outlier detection. J. Chemom. 1994, 8, 65-79.
-
(1994)
J. Chemom.
, vol.8
, pp. 65-79
-
-
Leardi, R.1
-
10
-
-
0029230341
-
Automated descriptor selection for quantitative structure-activity relationships using generalized simulated annealing
-
Sutter, J. M.; Dixon, S. L.; Jurs, P. C. Automated descriptor selection for quantitative structure-activity relationships using generalized simulated annealing. J. Chem. Inf. Comput. Sci. 1995, 35, 77-84.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 77-84
-
-
Sutter, J.M.1
Dixon, S.L.2
Jurs, P.C.3
-
11
-
-
0000118057
-
Prediction of normal boiling points for a diverse set of industrially important organic compounds from molecular structure
-
Wessel, M. D.; Jurs, P. C. Prediction of normal boiling points for a diverse set of industrially important organic compounds from molecular structure. J. Chem. Inf. Comput. Sci. 1995, 35, 841-850.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 841-850
-
-
Wessel, M.D.1
Jurs, P.C.2
-
12
-
-
0029007232
-
Receptor surface models. 2. Application to quantitative structure-activity relationships studies
-
Hahn, M.; Rogers, D. Receptor surface models. 2. Application to quantitative structure-activity relationships studies. J. Med. Chem. 1995, 38, 2091-2102.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 2091-2102
-
-
Hahn, M.1
Rogers, D.2
-
13
-
-
0029065819
-
Prediction of receptor properties and binding affinity of ligands to benzodiazepine/GABAA receptors using artificial neural networks
-
Maddalena, D. J.; Johnston, G. A. R. Prediction of receptor properties and binding affinity of ligands to benzodiazepine/GABAA receptors using artificial neural networks. J. Med. Chem. 1995, 38, 715-724.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 715-724
-
-
Maddalena, D.J.1
Johnston, G.A.R.2
-
14
-
-
0002615508
-
Prediction of aqueous solubility for a diverse set of heteroatom-containing organic compounds using a quantitative structure-activity relationship
-
Sutter, J. M.; Jurs, P. C. Prediction of aqueous solubility for a diverse set of heteroatom-containing organic compounds using a quantitative structure-activity relationship. J. Chem. Inf. Comput. Sci. 1996, 36, 100-107.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 100-107
-
-
Sutter, J.M.1
Jurs, P.C.2
-
15
-
-
0000626789
-
Evolutionary variable selection in regression and PLS analyses
-
Kubinyi, H. Evolutionary variable selection in regression and PLS analyses. J. Chemom. 1996, 10, 119-133.
-
(1996)
J. Chemom.
, vol.10
, pp. 119-133
-
-
Kubinyi, H.1
-
16
-
-
0029970338
-
Evolutionary optimization in quantitative structure-activity relationship: An application of genetic neural network
-
So, S.-S.; Karplus, M. Evolutionary optimization in quantitative structure-activity relationship: an application of genetic neural network. J. Med. Chem. 1996, 39, 1521-1530.
-
(1996)
J. Med. Chem.
, vol.39
, pp. 1521-1530
-
-
So, S.-S.1
Karplus, M.2
-
18
-
-
0000322343
-
Prediction of autoignition temperature of organic compounds from molecular structure
-
Mitchell, B. E.; Jurs, P. C. Prediction of autoignition temperature of organic compounds from molecular structure. J. Chem. Inf. Comput. Sci. 1997, 37, 538-547.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 538-547
-
-
Mitchell, B.E.1
Jurs, P.C.2
-
19
-
-
0043287365
-
Prediction of supercritical carbon dioxide solubility of organic compounds from molecular structure
-
Engelhardt, H. L.; Jurs, P. C. Prediction of supercritical carbon dioxide solubility of organic compounds from molecular structure. J. Chem. Inf. Comput. Sci. 1997, 37, 478-484.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 478-484
-
-
Engelhardt, H.L.1
Jurs, P.C.2
-
20
-
-
0031084988
-
GA strategy for variable selection in QSAR studies: GA based PLS analysis of calcium channel antagonists
-
Hasegawa, K.; Miyashita, Y.; Funatsu, K. GA strategy for variable selection in QSAR studies: GA based PLS analysis of calcium channel antagonists. J. Chem. Inf. Comput. Sci. 1997, 37, 306-310.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 306-310
-
-
Hasegawa, K.1
Miyashita, Y.2
Funatsu, K.3
-
21
-
-
0000445633
-
Prediction of aqueous solubility of organic compounds from molecular structure
-
Mitchell, B. E.; Jurs, P. C. Prediction of aqueous solubility of organic compounds from molecular structure. J. Chem. Inf. Comput. Sci. 1998, 38, 489-496.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 489-496
-
-
Mitchell, B.E.1
Jurs, P.C.2
-
22
-
-
0032112107
-
Prediction of human intestinal absorption of drug compounds from molecular structure
-
Wessel, M. D.; Jurs, P. C.; Tolan, J. W.; Muskal, S. M. Prediction of human intestinal absorption of drug compounds from molecular structure. J. Chem. Inf. Comput. Sci. 1998, 38, 726-735.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 726-735
-
-
Wessel, M.D.1
Jurs, P.C.2
Tolan, J.W.3
Muskal, S.M.4
-
23
-
-
0345019845
-
Genetic algorithms applied to feature selection in PLS regression: How and when to use them
-
Leardi, R.; González, A. L. Genetic algorithms applied to feature selection in PLS regression: How and when to use them. Chemom. Intell. Lab. Syst. 1998, 41, 195-207.
-
(1998)
Chemom. Intell. Lab. Syst.
, vol.41
, pp. 195-207
-
-
Leardi, R.1
González, A.L.2
-
24
-
-
0032015070
-
Mining the NCI anticancer drug discover databases: Genetic function approximation for the QSAR study of anticancer ellipticine analogues
-
Shi, L. M.; Fan, Y.; Myers, T. G.; O'Conner, P. M.; Paull, K. D.; Friend, S. H.; Weinstein, J. N. Mining the NCI anticancer drug discover databases: Genetic function approximation for the QSAR study of anticancer ellipticine analogues. J. Chem. Inf. Comput. Sci. 1998, 38, 189-199.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 189-199
-
-
Shi, L.M.1
Fan, Y.2
Myers, T.G.3
O'Conner, P.M.4
Paull, K.D.5
Friend, S.H.6
Weinstein, J.N.7
-
25
-
-
0001491806
-
GA strategy for variable selection in QSAR studies: GAPLS and D-optimal designs for predictive QSAR model
-
Hasegawa, K.; Funatsu, K. GA strategy for variable selection in QSAR studies: GAPLS and D-optimal designs for predictive QSAR model. J. Mol. Struct. (THEOCHEM) 1998, 425, 255-262.
-
(1998)
J. Mol. Struct. (THEOCHEM)
, vol.425
, pp. 255-262
-
-
Hasegawa, K.1
Funatsu, K.2
-
26
-
-
0032871360
-
GA strategy for variable selection in QSAR studies: Enhancement of comparative molecular binding energy analysis by GA-based PLS method
-
Hasegawa, K.; Kimura, T.; Funatsu, K. GA strategy for variable selection in QSAR studies: Enhancement of comparative molecular binding energy analysis by GA-based PLS method. Quant. Struct.-Act. Relat. 1999, 18, 262-272.
-
(1999)
Quant. Struct.-Act. Relat.
, vol.18
, pp. 262-272
-
-
Hasegawa, K.1
Kimura, T.2
Funatsu, K.3
-
27
-
-
0032603116
-
GA strategy for variable selection in QSAR studies: Application of GA-based region selection to a 3D-QSAR study of acetylcholinesterase inhibitors
-
Hasegawa, K.; Kimura, T.; Funatsu, K. GA strategy for variable selection in QSAR studies: Application of GA-based region selection to a 3D-QSAR study of acetylcholinesterase inhibitors. J. Chem. Inf. Comput. Sci. 1999, 39, 112-120.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 112-120
-
-
Hasegawa, K.1
Kimura, T.2
Funatsu, K.3
-
28
-
-
0000474453
-
GA strategy for variable selection in QSAR studies: GA-based region selection for CoMFA modeling
-
Kimura, T.; Hasegawa, K.; Funatsu, K. GA strategy for variable selection in QSAR studies: GA-based region selection for CoMFA modeling. J. Chem. Inf. Comput. Sci. 1998, 38, 276-282.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 276-282
-
-
Kimura, T.1
Hasegawa, K.2
Funatsu, K.3
-
29
-
-
85088170122
-
-
Molecular Simulations Inc.: San Diego, CA
-
2, Version 2.0; Molecular Simulations Inc.: San Diego, CA, 1996.
-
(1996)
2, Version 2.0
-
-
-
30
-
-
0002365090
-
Genetic function approximation experimental design (GFAXD): A new method for experimental design
-
Kowar, T. R. Genetic function approximation experimental design (GFAXD): A new method for experimental design. J. Chem. Inf. Comput. Sci. 1998, 38, 858-866.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 858-866
-
-
Kowar, T.R.1
-
31
-
-
0015807704
-
6-6-Substituted Progesterone Series
-
6-6-Substituted Progesterone Series. J. Med. Chem. 1973, 16, 1370-1376.
-
(1973)
J. Med. Chem.
, vol.16
, pp. 1370-1376
-
-
Teutsch, G.1
Weber, L.2
Page, G.3
Shapiro, E.L.4
Herzog, H.L.5
Neri, R.6
Collins, J.A.7
-
32
-
-
0017161289
-
Quantitative Structure-Activity Relationships among Steroids. Investigations of the Use of Steric Parameters
-
Coburn, R. A.; Solo, A. J. Quantitative Structure-Activity Relationships among Steroids. Investigations of the Use of Steric Parameters. J. Med. Chem. 1976, 19, 784-754.
-
(1976)
J. Med. Chem.
, vol.19
, pp. 784-1754
-
-
Coburn, R.A.1
Solo, A.J.2
-
33
-
-
0017691729
-
Quantitative relationships between steroid structure and binding to putatve progesterone receptors
-
Lee, D. L.; Kollman, P. A.; Marsh, F. J.; Wolff, M. E. Quantitative relationships between steroid structure and binding to putatve progesterone receptors. J. Med. Chem. 1977, 20, 1139-1146.
-
(1977)
J. Med. Chem.
, vol.20
, pp. 1139-1146
-
-
Lee, D.L.1
Kollman, P.A.2
Marsh, F.J.3
Wolff, M.E.4
-
34
-
-
0017608276
-
Strategy in drug research. Synthesis and study of the progestational and ovulation inhibitory activity of a series of 11b-substituted-17a-ethynyl-4-estren-17b-ols
-
van den Broek, A. J.; Broess, A. I. A.; van den Heuvel, M. J.; de Jongh, H. P.; Leemhuis, J.; Schönemann, K. H.; Smits, J.; de Visser, J.; van Vliet, N. P.; Zeelen, F. J. Strategy in drug research. Synthesis and study of the progestational and ovulation inhibitory activity of a series of 11b-substituted-17a-ethynyl-4-estren-17b-ols. Steroids 1977, 30, 481-510.
-
(1977)
Steroids
, vol.30
, pp. 481-510
-
-
Van Den Broek, A.J.1
Broess, A.I.A.2
Van Den Heuvel, M.J.3
De Jongh, H.P.4
Leemhuis, J.5
Schönemann, K.H.6
Smits, J.7
De Visser, J.8
Van Vliet, N.P.9
Zeelen, F.J.10
-
35
-
-
4243881481
-
Pattern recognition for the study of structure-activity relationships
-
Moriguchi, I.; Komatsu, K.; Matsushita, Y. Pattern recognition for the study of structure-activity relationships. Anal. Chim. Acta 1981, 133, 625-636.
-
(1981)
Anal. Chim. Acta
, vol.133
, pp. 625-636
-
-
Moriguchi, I.1
Komatsu, K.2
Matsushita, Y.3
-
36
-
-
84877946960
-
Steroid conformation, receptor binding, and hormone action
-
Horn, A. J., de Ranter, C. J., Eds.; Oxford University Press: Oxford, U.K.
-
Daux, W. L.; Griffin, J. F.; Rohrer, D. C. Steroid conformation, receptor binding, and hormone action. In Horn, A. J., de Ranter, C. J., Eds.; X-ray crystallography and drug action, Course of the International School of Crystallography 9th; Oxford University Press: Oxford, U.K., 1984; pp 406-426.
-
(1984)
X-ray Crystallography and Drug Action, Course of the International School of Crystallography 9th
, pp. 406-426
-
-
Daux, W.L.1
Griffin, J.F.2
Rohrer, D.C.3
-
37
-
-
0021802890
-
Chemical classification of synthetic progestogens
-
Belaisch, J. Chemical classification of synthetic progestogens. Rev. Fr. Gynecol. Obstet. 1985, 80, 473-477.
-
(1985)
Rev. Fr. Gynecol. Obstet.
, vol.80
, pp. 473-477
-
-
Belaisch, J.1
-
38
-
-
0022578468
-
Correspondence analysis applied to steroid receptor binding
-
Doré, J. C.; Gilbert, J.; Ojasoo, T.; Raynaud, J. P. Correspondence analysis applied to steroid receptor binding. J. Med. Chem. 1986, 29, 54-60.
-
(1986)
J. Med. Chem.
, vol.29
, pp. 54-60
-
-
Doré, J.C.1
Gilbert, J.2
Ojasoo, T.3
Raynaud, J.P.4
-
39
-
-
0023216621
-
The influence of structure modification on progestrone and androgen receptor binding of norethisterone. Correlation with nucluear magnetic resonance signals
-
Hopper, H. O.; Hammann, P. The influence of structure modification on progestrone and androgen receptor binding of norethisterone. Correlation with nucluear magnetic resonance signals. Acta Endocrinol. (Copenhagen) 1987, 115, 406-412.
-
(1987)
Acta Endocrinol. (Copenhagen)
, vol.115
, pp. 406-412
-
-
Hopper, H.O.1
Hammann, P.2
-
40
-
-
0023915096
-
Binding of Steroids to the Progestin and Glucocorticoid Receptors Analyzed by Correspondence Analysis
-
Ojasoo, T.; Doré, J. C.; Gilbert, J.; Raynaud, J. P. Binding of Steroids to the Progestin and Glucocorticoid Receptors Analyzed by Correspondence Analysis. J. Med. Chem. 1988, 31, 1160-1169.
-
(1988)
J. Med. Chem.
, vol.31
, pp. 1160-1169
-
-
Ojasoo, T.1
Doré, J.C.2
Gilbert, J.3
Raynaud, J.P.4
-
41
-
-
0027032097
-
A comparison of progestin and androgen receptor binding using the CoMFA technique
-
Loughney, D. A.; Schwender, C. F. A comparison of progestin and androgen receptor binding using the CoMFA technique. J. Comput.-Aided Mol. Des. 1992, 6, 569-581.
-
(1992)
J. Comput.-Aided Mol. Des.
, vol.6
, pp. 569-581
-
-
Loughney, D.A.1
Schwender, C.F.2
-
42
-
-
0002067512
-
Prediction of progesterone receptor binding of steroids using a combination of genetic algorithms and neural networks. In
-
Devillers, J., Ed.; Academic Press: London, U.K.
-
van Helden, S. P.; Hamersma, H.; van Geerestein, V. J. Prediction of progesterone receptor binding of steroids using a combination of genetic algorithms and neural networks. In Genetic Algorithm in Molecular Modeling; Devillers, J., Ed.; Academic Press: London, U.K., 1996.
-
(1996)
Genetic Algorithm in Molecular Modeling
-
-
Van Helden, S.P.1
Hamersma, H.2
Van Geerestein, V.J.3
-
43
-
-
85088175407
-
-
Molecular Simulations Inc.: San Diego, CA
-
2, Version 1.5: Molecular Simulations Inc.: San Diego, CA, 1995.
-
(1995)
2, Version 1.5
-
-
-
44
-
-
0021071932
-
Binding of progestagens to receptor proteins in MCF-7 cells
-
Bergink, E. W.; van Meel, F.; Turpijn, E. W.; van der Vies, J. Binding of progestagens to receptor proteins in MCF-7 cells. J. Steroid Biochem. 1983, 19, 1563-1570.
-
(1983)
J. Steroid Biochem.
, vol.19
, pp. 1563-1570
-
-
Bergink, E.W.1
Van Meel, F.2
Turpijn, E.W.3
Vies, V.D.4
J5
-
46
-
-
0010659155
-
Structure of the enthanol solvate of 13-ethyl-11b-methyl-18-norlynestrenol
-
van Geerestein, V. J. Structure of the enthanol solvate of 13-ethyl-11b-methyl-18-norlynestrenol. Acta Crystallogr., Sect. C 1988, 44, 376-378.
-
(1988)
Acta Crystallogr., Sect. C
, vol.44
, pp. 376-378
-
-
Van Geerestein, V.J.1
-
47
-
-
31444452744
-
Automatic generation of 3D atomic coordinates for organic molecules
-
Gasteiger, J.; Rudolph, C.; Sadowski, J. Automatic generation of 3D atomic coordinates for organic molecules. Tetrahedron Comput. Methodol. 1990, 3 (6C), 537-547.
-
(1990)
Tetrahedron Comput. Methodol.
, vol.3
, Issue.6 C
, pp. 537-547
-
-
Gasteiger, J.1
Rudolph, C.2
Sadowski, J.3
-
48
-
-
0041784122
-
-
Chemical Design Ltd.: Chipping Norton, U.K.
-
Chem-X, Version 1.5 Chemical Design Ltd.: Chipping Norton, U.K., 1995.
-
(1995)
Chem-X, Version 1.5
-
-
-
49
-
-
0025390935
-
MOPAC: A semiempirical molecular orbital program
-
Stewart, J. J. P. MOPAC: A semiempirical molecular orbital program. J. Comput.-Aided Mol. Des. 1990, 4, 1-105.
-
(1990)
J. Comput.-Aided Mol. Des.
, vol.4
, pp. 1-105
-
-
Stewart, J.J.P.1
-
50
-
-
0004258422
-
-
CRC Press: Boca Raton, FL
-
The CRC Handbook; CRC Press: Boca Raton, FL, 1995.
-
(1995)
The CRC Handbook
-
-
-
51
-
-
0042285132
-
-
e-mail: s.helden@ organon.oss.akzonobel.nl
-
Available upon request from S. P. van Helden; e-mail: s.helden@ organon.oss.akzonobel.nl.
-
-
-
Van Helden, S.P.1
-
52
-
-
0018709674
-
Chance factors in studies of quantitative structure-activity relationships
-
Topliss, J. G.; Edwards, R. P. Chance factors in studies of quantitative structure-activity relationships. J. Med. Chem. 1979, 22, 1238-1244.
-
(1979)
J. Med. Chem.
, vol.22
, pp. 1238-1244
-
-
Topliss, J.G.1
Edwards, R.P.2
-
53
-
-
0027205884
-
A scaled conjugate gradient algorithm for fast supervised learning
-
Møller, M. F. A scaled conjugate gradient algorithm for fast supervised learning. Neural Networks 1993, 6, 525-533.
-
(1993)
Neural Networks
, vol.6
, pp. 525-533
-
-
Møller, M.F.1
-
54
-
-
33751391372
-
Computational neural networks as model-free mapping devices
-
Maggiora, G. M.; Elrod, D. W. Computational neural networks as model-free mapping devices. J. Chem. Inf. Comput. Sci. 1992, 32, 732-741.
-
(1992)
J. Chem. Inf. Comput. Sci.
, vol.32
, pp. 732-741
-
-
Maggiora, G.M.1
Elrod, D.W.2
-
55
-
-
26444479778
-
Optimization by simulated annealing
-
Kirkpatrick, S.; Gelatt, C. D. J.; Vecchi, M. P. Optimization by simulated annealing. Science 1983, 220, 671-680.
-
(1983)
Science
, vol.220
, pp. 671-680
-
-
Kirkpatrick, S.1
Gelatt, C.D.J.2
Vecchi, M.P.3
-
56
-
-
5744249209
-
Equation of state calculations by fast computing machines
-
Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H. Equation of state calculations by fast computing machines. J. Chem. Phys. 1953, 21, 1087-1092.
-
(1953)
J. Chem. Phys.
, vol.21
, pp. 1087-1092
-
-
Metropolis, N.1
Rosenbluth, A.W.2
Rosenbluth, M.N.3
Teller, A.H.4
-
57
-
-
0004161838
-
-
Cambridge University Press: Cambridge, U.K.
-
Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical recipes in C; Cambridge University Press: Cambridge, U.K., 1992.
-
(1992)
Numerical Recipes in C
-
-
Press, W.H.1
Teukolsky, S.A.2
Vetterling, W.T.3
Flannery, B.P.4
-
58
-
-
0023751431
-
Comparative Molecular Field Analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
-
Cramer, R. D., III; Patterson, D. E.; Bunce, J. D. Comparative Molecular Field Analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 1988, 110, 5959-5967.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 5959-5967
-
-
Cramer R.D. III1
Patterson, D.E.2
Bunce, J.D.3
-
59
-
-
21144474350
-
Linear-model selection by cross-validation
-
Shao, J. Linear-model selection by cross-validation. J. Am. Stat. Assoc. 1993, 88, 486-494.
-
(1993)
J. Am. Stat. Assoc.
, vol.88
, pp. 486-494
-
-
Shao, J.1
-
61
-
-
0027212862
-
Statistics using neural networks: Chance effects
-
Livingstone, D. J.; Manallack, D. T. Statistics using neural networks: Chance effects. J. Med. Chem. 1993, 36, 1295-1297.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 1295-1297
-
-
Livingstone, D.J.1
Manallack, D.T.2
-
63
-
-
0030470692
-
Random correlation in variable selection for multivariate calibration with a genetic algorithm
-
Jouan-Rimbaud, D.; Massart, D. L.; de Noord, O. E. Random correlation in variable selection for multivariate calibration with a genetic algorithm. Chemom. Intell. Lab. Syst. 1996, 35, 213-220.
-
(1996)
Chemom. Intell. Lab. Syst.
, vol.35
, pp. 213-220
-
-
Jouan-Rimbaud, D.1
Massart, D.L.2
De Noord, O.E.3
-
64
-
-
0026738394
-
Application of neural networks: Quantitative structure-activity relationships of the derivatives of 2,4-diamino-5-(substituted-benzyl)pyrimidines as DHFR inhibitors
-
So, S.-S.; Richards, W. G. Application of neural networks: Quantitative structure-activity relationships of the derivatives of 2,4-diamino-5-(substituted-benzyl)pyrimidines as DHFR inhibitors. J. Med. Chem. 1992, 35, 3201-3207.
-
(1992)
J. Med. Chem.
, vol.35
, pp. 3201-3207
-
-
So, S.-S.1
Richards, W.G.2
-
65
-
-
0344103928
-
Evolutionary statistics: Using a genetic algorithm and model reduction to isolate alternate statistical hypotheses of experimental data
-
Morgan-Kaufmann: San Francisco
-
Rogers, D. Evolutionary statistics: Using a genetic algorithm and model reduction to isolate alternate statistical hypotheses of experimental data. The Seventh International Conference on Genetic Algorithms; Morgan-Kaufmann: San Francisco, 1997.
-
(1997)
The Seventh International Conference on Genetic Algorithms
-
-
Rogers, D.1
-
66
-
-
0033045557
-
A comparative study of ligand-receptor complex binding affinity prediction methods based on glycogen phosphorylase inhibitors
-
So, S.-S.; Karplus, M. A comparative study of ligand-receptor complex binding affinity prediction methods based on glycogen phosphorylase inhibitors. J. Comput.-Aided Mol. Des. 1999, 13, 243-258.
-
(1999)
J. Comput.-Aided Mol. Des.
, vol.13
, pp. 243-258
-
-
So, S.-S.1
Karplus, M.2
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