-
5
-
-
33745561205
-
An introduction to variable and feature selection
-
Guyon I, Elisseeff A: An introduction to variable and feature selection. J Machine Learning Res (2003) 3(March):1157-1182. A review of feature selection techniques from a computer science perspective.
-
(2003)
J Machine Learning Res
, vol.3
, Issue.MARCH
, pp. 1157-1182
-
-
Guyon, I.1
Elisseeff, A.2
-
6
-
-
0036161011
-
Choosing multiple parameters for support vector machines
-
Chapelle O, Vapnik V, Bousquet O, Mukherjee S: Choosing multiple parameters for support vector machines. Machine Learning (2002) 46(1-3):131-159. Examples of using cost functions other than cross-validation for parameter tuning and feature selection.
-
(2002)
Machine Learning
, vol.46
, Issue.1-3
, pp. 131-159
-
-
Chapelle, O.1
Vapnik, V.2
Bousquet, O.3
Mukherjee, S.4
-
7
-
-
13444265939
-
Judging the significance of multiple linear regression models
-
Livingstone DJ, Salt DW: Judging the significance of multiple linear regression models. J Med Chem (2005) 48(3):661-663. A study of the impact of feature selection on linear regression models.
-
(2005)
J Med Chem
, vol.48
, Issue.3
, pp. 661-663
-
-
Livingstone, D.J.1
Salt, D.W.2
-
8
-
-
1642380461
-
The problem of overfitting
-
Hawkins DM: The problem of overfitting. J Chem Inf Comput Sci (2004) 44(1):1-12. An excellent review that details a number of factors which can lead to overfitting.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, Issue.1
, pp. 1-12
-
-
Hawkins, D.M.1
-
10
-
-
0345117302
-
Using ensembles to classify compounds for drug discovery
-
Lanctot JK, Putta S, Lemmen C, Greene J: Using ensembles to classify compounds for drug discovery. J Chem Inf Comput Sci (2003) 43(6):2163-2169.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, Issue.6
, pp. 2163-2169
-
-
Lanctot, J.K.1
Putta, S.2
Lemmen, C.3
Greene, J.4
-
11
-
-
5444225766
-
A comparative study on feature selection methods for drug discovery
-
Liu Y: A comparative study on feature selection methods for drug discovery. J Chem Inf Comput Sci (2004) 44(5):1823-1828. A comparison of effects of several feature selection methods on OSAR models.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, Issue.5
, pp. 1823-1828
-
-
Liu, Y.1
-
12
-
-
5444266247
-
Evaluation of mutual information and genetic programming for feature selection in QSAR
-
Venkatraman V, Dalby AR, Yang ZR: Evaluation of mutual information and genetic programming for feature selection in QSAR. J Chem Inf Comput Sci (2004) 44(5):1686-1692.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, Issue.5
, pp. 1686-1692
-
-
Venkatraman, V.1
Dalby, A.R.2
Yang, Z.R.3
-
13
-
-
0242417619
-
Feature selection and transduction for prediction of molecular bioactivity for drug design
-
Weston J, Perez-Cruz F, Bousquet O, Chapelle O, Elisseeff A, Scholkopf B: Feature selection and transduction for prediction of molecular bioactivity for drug design. Bioinformatics (2003) 19(6):764-771. Provides an example of the use of prior domain knowledge to obtain feature selection metrics.
-
(2003)
Bioinformatics
, vol.19
, Issue.6
, pp. 764-771
-
-
Weston, J.1
Perez-Cruz, F.2
Bousquet, O.3
Chapelle, O.4
Elisseeff, A.5
Scholkopf, B.6
-
14
-
-
2942702317
-
SVM-based feature selection for characterization of focused compound collections
-
Byvatov E, Schneider G: SVM-based feature selection for characterization of focused compound collections. J Chem Inf Comput Sci (2004) 44(3):993-999.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, Issue.3
, pp. 993-999
-
-
Byvatov, E.1
Schneider, G.2
-
15
-
-
0034351492
-
Kolmogorov-Smimov statistic and its application in library design
-
Rassokhin DN, Agrafiotis DK: Kolmogorov-Smimov statistic and its application in library design. J Mol Graph Model (2000) 18(4-5):368-382.
-
(2000)
J Mol Graph Model
, vol.18
, Issue.4-5
, pp. 368-382
-
-
Rassokhin, D.N.1
Agrafiotis, D.K.2
-
16
-
-
1842679412
-
Implementing the Fisher's discriminant ratio in a k-means clustering algorithm for feature selection and data set trimming
-
Lin TM, Li MT, Tsai KC: Implementing the Fisher's discriminant ratio in a k-means clustering algorithm for feature selection and data set trimming. J Chem Inf Comput Sci (2004) 44(1):76-87.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, Issue.1
, pp. 76-87
-
-
Lin, T.M.1
Li, M.T.2
Tsai, K.C.3
-
17
-
-
2942717219
-
Feature selection for descriptor based classification models. 2. Human intestinal absorption (HIA)
-
Wegner JK, Frohlich H, Zell A: Feature selection for descriptor based classification models. 2. Human intestinal absorption (HIA). J Chem Inf Comput Sci (2004) 44(3):931-939.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, Issue.3
, pp. 931-939
-
-
Wegner, J.K.1
Frohlich, H.2
Zell, A.3
-
18
-
-
2942704287
-
Feature selection for descriptor based classification models. 1. Theory and GA-SEC algorithm
-
Wegner JK, Frohlich H, Zell A: Feature selection for descriptor based classification models. 1. Theory and GA-SEC algorithm. J Chem Inf Comput Sci (2004) 44(3):921-930.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, Issue.3
, pp. 921-930
-
-
Wegner, J.K.1
Frohlich, H.2
Zell, A.3
-
19
-
-
0037498037
-
Prediction of aqueous solubility and partition coefficient optimized by a genetic algorithm based descriptor selection method
-
Wegner JK, Zell A: Prediction of aqueous solubility and partition coefficient optimized by a genetic algorithm based descriptor selection method. J Chem Inf Comput Sci (2003) 43(3):1077-1084.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, Issue.3
, pp. 1077-1084
-
-
Wegner, J.K.1
Zell, A.2
-
20
-
-
1842690601
-
Molecular similarity searching using atom environments, information-based feature selection, and a naïve Bayesian classifier
-
Bender A, Mussa HY, Glen RC, Reiling S: Molecular similarity searching using atom environments, information-based feature selection, and a naïve Bayesian classifier. J Chem Inf Comput Sci (2004) 44(1):170-178.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, Issue.1
, pp. 170-178
-
-
Bender, A.1
Mussa, H.Y.2
Glen, R.C.3
Reiling, S.4
-
21
-
-
17844380958
-
-
University of Wisconsin, Madison, WI, USA
-
KDD Cup (2001): University of Wisconsin, Madison, WI, USA (2001). http://www.cs.wisc.edu/~dpage/kddcup2001/
-
(2001)
-
-
-
22
-
-
20844448884
-
Validation tools for variable subset regression
-
Baumann K, Stiefl N: Validation tools for variable subset regression. J Comput Aid Mol Des (2005) 18(7-9):549-562. Presents a number of interesting metrics for assessing the quality of a QSAR model.
-
(2005)
J Comput Aid Mol des
, vol.18
, Issue.7-9
, pp. 549-562
-
-
Baumann, K.1
Stiefl, N.2
-
24
-
-
0003722376
-
-
Addison-Wesley, Reading, MA, USA
-
Goldberg DE (Ed): Genetic Algorithms in Search, Optimization, and Machine Learning. Addison-Wesley, Reading, MA, USA (1989).
-
(1989)
Genetic Algorithms in Search, Optimization, and Machine Learning
-
-
Goldberg, D.E.1
-
25
-
-
0036628557
-
Genetic algorithm guided selection: Variable selection and subset selection
-
Cho SJ, Hermsmeier MA: Genetic algorithm guided selection: Variable selection and subset selection. J Chem Inf Comput Sci (2002) 42(4):927-936.
-
(2002)
J Chem Inf Comput Sci
, vol.42
, Issue.4
, pp. 927-936
-
-
Cho, S.J.1
Hermsmeier, M.A.2
-
26
-
-
0036557850
-
Combined MEDV-GA-MLR method for QSAR of three panels of steroids, dipeptides and COX-2 inhibitors
-
Liu SS, Yin CS, Wang LS: Combined MEDV-GA-MLR method for QSAR of three panels of steroids, dipeptides and COX-2 inhibitors. J Chem Inf Comput Sci (2002) 42(3):749-756.
-
(2002)
J Chem Inf Comput Sci
, vol.42
, Issue.3
, pp. 749-756
-
-
Liu, S.S.1
Yin, C.S.2
Wang, L.S.3
-
27
-
-
0344121835
-
Comparison of MLR, PLS and GA-MLR in QSAR analysis
-
Saxena AK, Prathipati P: Comparison of MLR, PLS and GA-MLR in QSAR analysis. SAR QSAR Environ Res (2003) 14(5-6):433-445.
-
(2003)
SAR QSAR Environ Res
, vol.14
, Issue.5-6
, pp. 433-445
-
-
Saxena, A.K.1
Prathipati, P.2
-
28
-
-
0036136840
-
Enhancement of binary QSAR analysis by a GA-based variable selection method
-
Gao H, Lajiness MS, Van Drie J: Enhancement of binary QSAR analysis by a GA-based variable selection method. J Mol Graph Model (2002) 20(4):259-268.
-
(2002)
J Mol Graph Model
, vol.20
, Issue.4
, pp. 259-268
-
-
Gao, H.1
Lajiness, M.S.2
Van Drie, J.3
-
29
-
-
0035438386
-
Toward an optimal procedure for variable selection and QSAR model building
-
Yasri A, Hartsough D: Toward an optimal procedure for variable selection and QSAR model building. J Chem Inf Comput Sci (2001) 41(5):1218-1227.
-
(2001)
J Chem Inf Comput Sci
, vol.41
, Issue.5
, pp. 1218-1227
-
-
Yasri, A.1
Hartsough, D.2
-
31
-
-
0000378338
-
Novel variable selection quantitative structure-property relationship approach based on the k-nearest-neighbor principle
-
Zheng W, Tropsha A: Novel variable selection quantitative structure-property relationship approach based on the k-nearest-neighbor principle. J Chem Inf Comput Sci (2000) 40(1):185-194.
-
(2000)
J Chem Inf Comput Sci
, vol.40
, Issue.1
, pp. 185-194
-
-
Zheng, W.1
Tropsha, A.2
-
32
-
-
0037186503
-
Feature selection for structure-activity correlation using binary particle swarms
-
Agrafiotis DK, Cedeno W: Feature selection for structure-activity correlation using binary particle swarms. J Med Chem (2002) 45(5):1098-1107.
-
(2002)
J Med Chem
, vol.45
, Issue.5
, pp. 1098-1107
-
-
Agrafiotis, D.K.1
Cedeno, W.2
-
33
-
-
0042856574
-
Using particle swarms for the development of QSAR models based on k-nearest neighbor and kernel regression
-
Cedeno W, Agrafiotis DK: Using particle swarms for the development of QSAR models based on k-nearest neighbor and kernel regression. J Comput Aid Mol Des (2003) 17(2-4):255-263.
-
(2003)
J Comput Aid Mol des
, vol.17
, Issue.2-4
, pp. 255-263
-
-
Cedeno, W.1
Agrafiotis, D.K.2
-
34
-
-
0036581948
-
Variable selection for QSAR by artificial ant colony systems
-
Izrailev S, Agrafiotis DK: Variable selection for QSAR by artificial ant colony systems. SAR QSAR Environ Res (2002) 13(3-4):417-423.
-
(2002)
SAR QSAR Environ Res
, vol.13
, Issue.3-4
, pp. 417-423
-
-
Izrailev, S.1
Agrafiotis, D.K.2
-
35
-
-
0036161259
-
Gene selection for cancer classification using support vector machines
-
Guyon I, Weston J, Barnhill S, Vapnik V: Gene selection for cancer classification using support vector machines. Machine Learning (2002) 46(1-3):389-422.
-
(2002)
Machine Learning
, vol.46
, Issue.1-3
, pp. 389-422
-
-
Guyon, I.1
Weston, J.2
Barnhill, S.3
Vapnik, V.4
-
36
-
-
5444272497
-
Effect of molecular descriptor feature selection in support vector machine classification of pharmacokinetic and toxicological properties of chemical agents
-
Xue Y, Li ZR, Yap CW, Sun LZ, Chen X, Chen YZ: Effect of molecular descriptor feature selection in support vector machine classification of pharmacokinetic and toxicological properties of chemical agents. J Chem Inf Comput Sci (2004) 44(5):1630-1638.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, Issue.5
, pp. 1630-1638
-
-
Xue, Y.1
Li, Z.R.2
Yap, C.W.3
Sun, L.Z.4
Chen, X.5
Chen, Y.Z.6
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