Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1744528

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1744528

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes
Issue #Downvotes for this reason By


Loading wiki
Help us complete this description Edit
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL1744528 (TID: 104109), and it has 10 rows and 162 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

164 features

pXC50 (target)numeric8 unique values
0 missing
molecule_id (row identifier)nominal10 unique values
0 missing
ALOGPnumeric10 unique values
0 missing
ALOGP2numeric10 unique values
0 missing
AMRnumeric10 unique values
0 missing
ATS1mnumeric10 unique values
0 missing
ATS1pnumeric10 unique values
0 missing
ATS1snumeric10 unique values
0 missing
ATS1vnumeric10 unique values
0 missing
ATS2mnumeric10 unique values
0 missing
ATS2pnumeric10 unique values
0 missing
ATS2snumeric10 unique values
0 missing
ATS2vnumeric10 unique values
0 missing
ATS3mnumeric10 unique values
0 missing
ATS3vnumeric10 unique values
0 missing
ATS4mnumeric10 unique values
0 missing
ATS4vnumeric9 unique values
0 missing
ATS5mnumeric10 unique values
0 missing
ATS5vnumeric10 unique values
0 missing
ATS6mnumeric10 unique values
0 missing
ATS6vnumeric10 unique values
0 missing
ATS7mnumeric10 unique values
0 missing
ATS8mnumeric10 unique values
0 missing
ATS8vnumeric10 unique values
0 missing
ATSC1snumeric10 unique values
0 missing
ATSC3enumeric10 unique values
0 missing
BBInumeric9 unique values
0 missing
BIC1numeric10 unique values
0 missing
BIDnumeric7 unique values
0 missing
BLTA96numeric9 unique values
0 missing
BLTD48numeric9 unique values
0 missing
BLTF96numeric8 unique values
0 missing
C.002numeric4 unique values
0 missing
C.006numeric4 unique values
0 missing
C.025numeric2 unique values
0 missing
CATS2D_01_LLnumeric6 unique values
0 missing
CATS2D_02_LLnumeric6 unique values
0 missing
CATS2D_03_LLnumeric7 unique values
0 missing
CATS2D_06_ALnumeric7 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_LLnumeric8 unique values
0 missing
CATS2D_08_LLnumeric8 unique values
0 missing
CATS2D_09_ALnumeric6 unique values
0 missing
CATS2D_09_LLnumeric8 unique values
0 missing
CENTnumeric9 unique values
0 missing
Chi1_AEA.bo.numeric9 unique values
0 missing
Chi1_AEA.dm.numeric9 unique values
0 missing
Chi1_AEA.ed.numeric9 unique values
0 missing
Chi1_AEA.ri.numeric9 unique values
0 missing
Chi1_EAnumeric9 unique values
0 missing
Chi1_EA.ri.numeric10 unique values
0 missing
CIC0numeric10 unique values
0 missing
CIC1numeric10 unique values
0 missing
CIDnumeric9 unique values
0 missing
D.Dtr10numeric9 unique values
0 missing
DLS_01numeric3 unique values
0 missing
DLS_consnumeric5 unique values
0 missing
Dznumeric8 unique values
0 missing
Eig02_EA.bo.numeric7 unique values
0 missing
Eig03_AEA.bo.numeric8 unique values
0 missing
Eig03_AEA.ed.numeric8 unique values
0 missing
Eig03_AEA.ri.numeric9 unique values
0 missing
Eig03_EAnumeric8 unique values
0 missing
Eig03_EA.ed.numeric8 unique values
0 missing
Eig03_EA.ri.numeric9 unique values
0 missing
Eig04_AEA.bo.numeric8 unique values
0 missing
Eig04_AEA.dm.numeric9 unique values
0 missing
Eig04_EA.bo.numeric8 unique values
0 missing
Eig05_AEA.bo.numeric9 unique values
0 missing
Eig05_AEA.ri.numeric10 unique values
0 missing
Eig05_EAnumeric9 unique values
0 missing
Eig05_EA.bo.numeric9 unique values
0 missing
Eig05_EA.ri.numeric10 unique values
0 missing
Eig06_AEA.bo.numeric8 unique values
0 missing
Eig06_AEA.dm.numeric8 unique values
0 missing
Eig06_AEA.ed.numeric9 unique values
0 missing
Eig06_AEA.ri.numeric10 unique values
0 missing
Eig06_EAnumeric9 unique values
0 missing
Eig06_EA.bo.numeric7 unique values
0 missing
Eig06_EA.ri.numeric10 unique values
0 missing
Eig07_AEA.bo.numeric8 unique values
0 missing
Eig07_AEA.ed.numeric9 unique values
0 missing
Eig07_AEA.ri.numeric10 unique values
0 missing
Eig07_EAnumeric9 unique values
0 missing
Eig07_EA.bo.numeric8 unique values
0 missing
Eig07_EA.ed.numeric9 unique values
0 missing
Eig07_EA.ri.numeric10 unique values
0 missing
Eig08_AEA.bo.numeric9 unique values
0 missing
Eig08_AEA.ed.numeric9 unique values
0 missing
Eig08_AEA.ri.numeric10 unique values
0 missing
Eig08_EA.bo.numeric9 unique values
0 missing
Eig08_EA.ed.numeric9 unique values
0 missing
Eig08_EA.ri.numeric10 unique values
0 missing
Eig09_AEA.bo.numeric8 unique values
0 missing
Eig09_AEA.ed.numeric9 unique values
0 missing
Eig09_AEA.ri.numeric9 unique values
0 missing
Eig09_EA.bo.numeric8 unique values
0 missing
Eig09_EA.ed.numeric9 unique values
0 missing
Eig09_EA.ri.numeric9 unique values
0 missing
Eig10_AEA.bo.numeric9 unique values
0 missing
Eig10_AEA.ed.numeric9 unique values
0 missing
Eig10_EA.bo.numeric9 unique values
0 missing
Eig10_EA.ed.numeric9 unique values
0 missing
Eig11_AEA.bo.numeric9 unique values
0 missing
Eig11_AEA.ed.numeric8 unique values
0 missing
Eig11_AEA.ri.numeric10 unique values
0 missing
Eig11_EAnumeric9 unique values
0 missing
Eig11_EA.bo.numeric9 unique values
0 missing
Eig11_EA.ed.numeric9 unique values
0 missing
Eig11_EA.ri.numeric10 unique values
0 missing
Eig12_AEA.bo.numeric9 unique values
0 missing
Eig12_AEA.ed.numeric9 unique values
0 missing
Eig12_AEA.ri.numeric10 unique values
0 missing
Eig12_EAnumeric9 unique values
0 missing
Eig12_EA.bo.numeric8 unique values
0 missing
Eig12_EA.ed.numeric9 unique values
0 missing
Eig12_EA.ri.numeric10 unique values
0 missing
Eig13_AEA.bo.numeric7 unique values
0 missing
Eig13_AEA.ed.numeric9 unique values
0 missing
Eig13_AEA.ri.numeric7 unique values
0 missing
Eig13_EAnumeric7 unique values
0 missing
Eig13_EA.bo.numeric6 unique values
0 missing
Eig13_EA.ed.numeric8 unique values
0 missing
Eig13_EA.ri.numeric7 unique values
0 missing
Eig14_AEA.bo.numeric9 unique values
0 missing
Eig14_AEA.ed.numeric8 unique values
0 missing
Eig14_EA.bo.numeric9 unique values
0 missing
Eig14_EA.ed.numeric9 unique values
0 missing
Eig15_AEA.ed.numeric8 unique values
0 missing
Eta_alphanumeric8 unique values
0 missing
Eta_alpha_Anumeric8 unique values
0 missing
Eta_betaP_Anumeric8 unique values
0 missing
Eta_F_Anumeric10 unique values
0 missing
Eta_FL_Anumeric9 unique values
0 missing
Eta_L_Anumeric10 unique values
0 missing
GATS1inumeric9 unique values
0 missing
GATS1snumeric9 unique values
0 missing
GATS2inumeric10 unique values
0 missing
GATS2mnumeric10 unique values
0 missing
GATS3mnumeric10 unique values
0 missing
GATS3pnumeric10 unique values
0 missing
GATS4inumeric10 unique values
0 missing
GATS4pnumeric9 unique values
0 missing
GATS4vnumeric10 unique values
0 missing
GATS5enumeric9 unique values
0 missing
GATS8inumeric10 unique values
0 missing
GATS8mnumeric10 unique values
0 missing
GATS8vnumeric10 unique values
0 missing
GGI10numeric9 unique values
0 missing
GGI7numeric9 unique values
0 missing
GGI9numeric8 unique values
0 missing
HDcpxnumeric9 unique values
0 missing
IC1numeric10 unique values
0 missing
IDDMnumeric9 unique values
0 missing
IDETnumeric9 unique values
0 missing
IDMnumeric9 unique values
0 missing
IDMTnumeric9 unique values
0 missing
IVDMnumeric9 unique values
0 missing
LLS_02numeric4 unique values
0 missing
LPRSnumeric9 unique values
0 missing
MATS1inumeric10 unique values
0 missing
MATS1pnumeric9 unique values
0 missing
MATS1vnumeric9 unique values
0 missing
MATS3inumeric10 unique values
0 missing
Show first 100 features

107 properties

NumberOfInstances
10
Number of instances (rows) of the dataset.
NumberOfFeatures
164
Number of attributes (columns) of the dataset.
NumberOfClasses
0
Number of distinct values of the target attribute (if it is nominal).
NumberOfMissingValues
0
Number of missing values in the dataset.
NumberOfInstancesWithMissingValues
0
Number of instances with at least one value missing.
NumberOfNumericFeatures
163
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
REPTreeDepth3Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 3
DecisionStumpKappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.DecisionStump
MaxMeansOfNumericAtts
28710.51
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
0.01
Second quartile (Median) of skewness among attributes of the numeric type.
RandomTreeDepth1AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1
Dimensionality
16.4
Number of attributes divided by the number of instances.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.29
Second quartile (Median) of standard deviation of attributes of the numeric type.
RandomTreeDepth1ErrRate
Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.44
Minimum skewness among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
RandomTreeDepth1Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1
J48.00001.AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .00001
MaxSkewnessOfNumericAtts
2.15
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
-0.83
Third quartile of kurtosis among attributes of the numeric type.
AutoCorrelation
0.51
Average class difference between consecutive instances.
RandomTreeDepth2AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2
J48.00001.ErrRate
Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .00001
MaxStdDevOfNumericAtts
10189.37
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
PercentageOfNumericFeatures
99.39
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.72
Third quartile of means among attributes of the numeric type.
CfsSubsetEval_DecisionStumpAUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.DecisionStump -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W
RandomTreeDepth2ErrRate
Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2
J48.00001.Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .00001
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
PercentageOfSymbolicFeatures
0.61
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
CfsSubsetEval_DecisionStumpErrRate
Error rate achieved by the landmarker weka.classifiers.trees.DecisionStump -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W
RandomTreeDepth2Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2
J48.0001.AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .0001
MeanKurtosisOfNumericAtts
-1.09
Mean kurtosis among attributes of the numeric type.
NaiveBayesAUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.bayes.NaiveBayes
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.44
Third quartile of skewness among attributes of the numeric type.
CfsSubsetEval_DecisionStumpKappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.DecisionStump -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W
RandomTreeDepth3AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3
J48.0001.ErrRate
Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .0001
MeanMeansOfNumericAtts
207.56
Mean of means among attributes of the numeric type.
NaiveBayesErrRate
Error rate achieved by the landmarker weka.classifiers.bayes.NaiveBayes
Quartile1KurtosisOfNumericAtts
-1.93
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.66
Third quartile of standard deviation of attributes of the numeric type.
CfsSubsetEval_NaiveBayesAUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.bayes.NaiveBayes -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W
RandomTreeDepth3ErrRate
Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3
J48.0001.Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .0001
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
NaiveBayesKappa
Kappa coefficient achieved by the landmarker weka.classifiers.bayes.NaiveBayes
Quartile1MeansOfNumericAtts
1.16
First quartile of means among attributes of the numeric type.
REPTreeDepth1AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.REPTree -L 1
CfsSubsetEval_NaiveBayesErrRate
Error rate achieved by the landmarker weka.classifiers.bayes.NaiveBayes -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W
RandomTreeDepth3Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3
J48.001.AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .001
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
REPTreeDepth1ErrRate
Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 1
CfsSubsetEval_NaiveBayesKappa
Kappa coefficient achieved by the landmarker weka.classifiers.bayes.NaiveBayes -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W
CfsSubsetEval_kNN1NAUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.lazy.IBk -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W
StdvNominalAttDistinctValues
Standard deviation of the number of distinct values among attributes of the nominal type.
J48.001.ErrRate
Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .001
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile1SkewnessOfNumericAtts
-0.19
First quartile of skewness among attributes of the numeric type.
REPTreeDepth1Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 1
CfsSubsetEval_kNN1NErrRate
Error rate achieved by the landmarker weka.classifiers.lazy.IBk -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W
kNN1NAUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.lazy.IBk
J48.001.Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .001
MeanSkewnessOfNumericAtts
0.07
Mean skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.12
First quartile of standard deviation of attributes of the numeric type.
REPTreeDepth2AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.REPTree -L 2
CfsSubsetEval_kNN1NKappa
Kappa coefficient achieved by the landmarker weka.classifiers.lazy.IBk -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W
kNN1NErrRate
Error rate achieved by the landmarker weka.classifiers.lazy.IBk
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
70.61
Mean standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
REPTreeDepth2ErrRate
Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 2
ClassEntropy
Entropy of the target attribute values.
kNN1NKappa
Kappa coefficient achieved by the landmarker weka.classifiers.lazy.IBk
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2KurtosisOfNumericAtts
-1.51
Second quartile (Median) of kurtosis among attributes of the numeric type.
REPTreeDepth2Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 2
REPTreeDepth3AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.REPTree -L 3
DecisionStumpAUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.DecisionStump
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.41
Minimum kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.99
Second quartile (Median) of means among attributes of the numeric type.
REPTreeDepth3ErrRate
Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 3
DecisionStumpErrRate
Error rate achieved by the landmarker weka.classifiers.trees.DecisionStump
MaxKurtosisOfNumericAtts
6.42
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-5.82
Minimum of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Show all 107 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1744528
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1744528
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1744528
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1744528
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1744528
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1744528
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1744528
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1744528
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1744528
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1744528
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1744528
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1744528
0 runs - estimation_procedure: 50 times Clustering
Define a new task