OpenML

JavaScript is required to properly view the contents of this page!

Explore
- Data
- Task
- Flow
- Run
- Study
- Task type
- Measure
- People
Help
Blog
Contact
Please cite us

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2959

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: CHEMBL2959 (TID: 10918), and it has 1238 rows and 138 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.

140 features

pXC50 (target)	numeric	301 unique values 0 missing
molecule_id (row identifier)	nominal	1238 unique values 0 missing
SpMin8_Bh.i.	numeric	538 unique values 0 missing
SpMin7_Bh.v.	numeric	542 unique values 0 missing
D.Dtr09	numeric	668 unique values 0 missing
SpMax8_Bh.v.	numeric	576 unique values 0 missing
SpMin7_Bh.p.	numeric	545 unique values 0 missing
SpMax8_Bh.p.	numeric	562 unique values 0 missing
SpMin6_Bh.p.	numeric	507 unique values 0 missing
D.Dtr05	numeric	824 unique values 0 missing
SpMin8_Bh.e.	numeric	539 unique values 0 missing
SpMin7_Bh.e.	numeric	528 unique values 0 missing
SpMax8_Bh.e.	numeric	565 unique values 0 missing
SpMin5_Bh.s.	numeric	528 unique values 0 missing
Eig14_AEA.bo.	numeric	649 unique values 0 missing
SpMax8_Bh.i.	numeric	539 unique values 0 missing
SpMin8_Bh.v.	numeric	540 unique values 0 missing
SpMin8_Bh.m.	numeric	538 unique values 0 missing
SpMin6_Bh.v.	numeric	504 unique values 0 missing
SpMax1_Bh.i.	numeric	249 unique values 0 missing
ATS2i	numeric	711 unique values 0 missing
Eig14_EA.ri.	numeric	730 unique values 0 missing
MPC10	numeric	302 unique values 0 missing
Eig14_AEA.ri.	numeric	728 unique values 0 missing
ATS2e	numeric	688 unique values 0 missing
Psi_i_0	numeric	1047 unique values 0 missing
Eig14_EA	numeric	623 unique values 0 missing
SM08_AEA.dm.	numeric	623 unique values 0 missing
ATS2v	numeric	623 unique values 0 missing
ATSC5m	numeric	1208 unique values 0 missing
Eig15_EA.ed.	numeric	742 unique values 0 missing
SM10_AEA.ri.	numeric	742 unique values 0 missing
Eig15_EA.ri.	numeric	771 unique values 0 missing
ATS1i	numeric	645 unique values 0 missing
Eig15_AEA.bo.	numeric	651 unique values 0 missing
Sp	numeric	939 unique values 0 missing
Eig15_EA.bo.	numeric	744 unique values 0 missing
MPC07	numeric	196 unique values 0 missing
MPC09	numeric	280 unique values 0 missing
Si	numeric	983 unique values 0 missing
ATS1p	numeric	627 unique values 0 missing
C.034	numeric	6 unique values 0 missing
Chi0_EA.bo.	numeric	942 unique values 0 missing
Eig15_EA	numeric	632 unique values 0 missing
SM09_AEA.dm.	numeric	632 unique values 0 missing
SpMax1_Bh.e.	numeric	248 unique values 0 missing
ATS1e	numeric	636 unique values 0 missing
TIC1	numeric	1080 unique values 0 missing
Eig08_AEA.ri.	numeric	698 unique values 0 missing
ATS1v	numeric	621 unique values 0 missing
SpMin6_Bh.m.	numeric	513 unique values 0 missing
SpMin4_Bh.v.	numeric	475 unique values 0 missing
SpMax6_Bh.i.	numeric	543 unique values 0 missing
Eig15_AEA.ri.	numeric	769 unique values 0 missing
SpMax5_Bh.e.	numeric	580 unique values 0 missing
ATS2p	numeric	672 unique values 0 missing
CID	numeric	483 unique values 0 missing
VvdwZAZ	numeric	1015 unique values 0 missing
ATS4e	numeric	777 unique values 0 missing
SpMaxA_EA.ri.	numeric	122 unique values 0 missing
SpMax4_Bh.v.	numeric	597 unique values 0 missing
Eig14_AEA.ed.	numeric	619 unique values 0 missing
Se	numeric	969 unique values 0 missing
Eig15_AEA.dm.	numeric	700 unique values 0 missing
SpMax4_Bh.p.	numeric	592 unique values 0 missing
ATS5i	numeric	799 unique values 0 missing
Sv	numeric	981 unique values 0 missing
Eig05_EA.ri.	numeric	681 unique values 0 missing
Chi0_EA.ri.	numeric	1099 unique values 0 missing
IVDM	numeric	309 unique values 0 missing
SpMax6_Bh.e.	numeric	568 unique values 0 missing
X1Kup	numeric	1074 unique values 0 missing
Eig14_EA.ed.	numeric	701 unique values 0 missing
SM09_AEA.ri.	numeric	701 unique values 0 missing
X3v	numeric	1107 unique values 0 missing
ON1V	numeric	931 unique values 0 missing
SpMaxA_EA	numeric	125 unique values 0 missing
ATS4i	numeric	796 unique values 0 missing
Eig09_AEA.ri.	numeric	676 unique values 0 missing
TIC2	numeric	1100 unique values 0 missing
TIC3	numeric	903 unique values 0 missing
X1	numeric	748 unique values 0 missing
nBT	numeric	70 unique values 0 missing
SpMaxA_AEA.ed.	numeric	221 unique values 0 missing
ATS3e	numeric	713 unique values 0 missing
Chi0_EA.ed.	numeric	938 unique values 0 missing
Chi0_AEA.bo.	numeric	696 unique values 0 missing
Chi0_AEA.dm.	numeric	696 unique values 0 missing
Chi0_AEA.ed.	numeric	696 unique values 0 missing
Chi0_AEA.ri.	numeric	696 unique values 0 missing
Chi0_EA	numeric	696 unique values 0 missing
Eig15_AEA.ed.	numeric	589 unique values 0 missing
X1Per	numeric	1082 unique values 0 missing
SNar	numeric	171 unique values 0 missing
Eig08_EA.ri.	numeric	680 unique values 0 missing
ISIZ	numeric	69 unique values 0 missing
nAT	numeric	69 unique values 0 missing
SsssN	numeric	421 unique values 0 missing
TIC5	numeric	824 unique values 0 missing
IDM	numeric	794 unique values 0 missing
SpMin4_Bh.i.	numeric	516 unique values 0 missing
SpMaxA_AEA.ri.	numeric	156 unique values 0 missing
MDDD	numeric	970 unique values 0 missing
LPRS	numeric	1002 unique values 0 missing
S1K	numeric	846 unique values 0 missing
SpMin5_Bh.m.	numeric	520 unique values 0 missing
ATS3i	numeric	734 unique values 0 missing
SpMin7_Bh.m.	numeric	538 unique values 0 missing
Xt	numeric	115 unique values 0 missing
TIC4	numeric	834 unique values 0 missing
X1MulPer	numeric	1081 unique values 0 missing
IDET	numeric	996 unique values 0 missing
SpMin4_Bh.m.	numeric	487 unique values 0 missing
SpMax8_Bh.m.	numeric	587 unique values 0 missing
SpMin8_Bh.s.	numeric	459 unique values 0 missing
ATS5e	numeric	817 unique values 0 missing
S0K	numeric	262 unique values 0 missing
SAtot	numeric	1081 unique values 0 missing
IDMT	numeric	1000 unique values 0 missing
SpMin4_Bh.p.	numeric	474 unique values 0 missing
GMTI	numeric	984 unique values 0 missing
ON1	numeric	279 unique values 0 missing
ATSC2m	numeric	1093 unique values 0 missing
SpMaxA_AEA.bo.	numeric	168 unique values 0 missing
RDCHI	numeric	825 unique values 0 missing
ON0V	numeric	689 unique values 0 missing
CSI	numeric	682 unique values 0 missing
Eig05_AEA.ri.	numeric	664 unique values 0 missing
X0	numeric	398 unique values 0 missing
BID	numeric	131 unique values 0 missing
Eig08_AEA.dm.	numeric	698 unique values 0 missing
NsssN	numeric	5 unique values 0 missing
ATSC2p	numeric	1039 unique values 0 missing
Eig03_EA	numeric	523 unique values 0 missing
SM11_AEA.bo.	numeric	523 unique values 0 missing
Psi_e_0	numeric	1069 unique values 0 missing
ATS3p	numeric	704 unique values 0 missing
Eig08_EA	numeric	625 unique values 0 missing
SM02_AEA.dm.	numeric	625 unique values 0 missing
IDDM	numeric	343 unique values 0 missing

Show first 100 features

107 properties

NumberOfInstances

1238

Number of instances (rows) of the dataset.

NumberOfFeatures

140

Number of attributes (columns) of the dataset.

NumberOfClasses

Number of distinct values of the target attribute (if it is nominal).

NumberOfMissingValues

Number of missing values in the dataset.

NumberOfInstancesWithMissingValues

Number of instances with at least one value missing.

NumberOfNumericFeatures

139

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

REPTreeDepth2Kappa

Kappa coefficient 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

-0.02

Second quartile (Median) of kurtosis among attributes of the numeric type.

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

-0.94

Minimum kurtosis among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.93

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

5.36

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.15

Minimum of means among attributes of the numeric type.

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

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

25940.42

Maximum of means among attributes of the numeric type.

MinMutualInformation

Minimal mutual information between the nominal attributes and the target attribute.

Quartile2SkewnessOfNumericAtts

-0.5

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

0.11

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

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.63

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

-1.91

Minimum skewness among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

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

1.47

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.03

Minimum standard deviation of attributes of the numeric type.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

1.22

Third quartile of kurtosis among attributes of the numeric type.

AutoCorrelation

0.34

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

17422.74

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

PercentageOfNumericFeatures

99.29

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

18.62

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

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

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

0.71

Percentage of nominal attributes.

Quartile3MutualInformation

Third quartile of mutual information between the nominal attributes and the target attribute.

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

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

0.64

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

0.03

Third quartile of skewness among 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

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

328.94

Mean of means among attributes of the numeric type.

NaiveBayesErrRate

Error rate achieved by the landmarker weka.classifiers.bayes.NaiveBayes

Quartile1KurtosisOfNumericAtts

-0.51

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

4.43

Third quartile of standard deviation of attributes of the numeric type.

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

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

1.41

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

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

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

Number of binary attributes.

Quartile1MutualInformation

First quartile of mutual information between the nominal attributes and the target attribute.

REPTreeDepth1Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 1

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

-0.76

First quartile of skewness among attributes of the numeric type.

REPTreeDepth2AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.REPTree -L 2

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

-0.35

Mean skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.26

First quartile of standard deviation of attributes of the numeric type.

REPTreeDepth2ErrRate

Error rate 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

201.4

Mean standard deviation of attributes of the numeric type.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Show all 107 properties