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-CHEMBL2460

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by James
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: CHEMBL2460 (TID: 10962), and it has 11 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)	numeric	10 unique values 0 missing
molecule_id (row identifier)	nominal	11 unique values 0 missing
ATSC2m	numeric	11 unique values 0 missing
BIC5	numeric	9 unique values 0 missing
BLI	numeric	11 unique values 0 missing
CIC5	numeric	10 unique values 0 missing
Eig03_AEA.ed.	numeric	7 unique values 0 missing
GATS2p	numeric	11 unique values 0 missing
GATS8m	numeric	11 unique values 0 missing
JGI2	numeric	7 unique values 0 missing
MATS1p	numeric	11 unique values 0 missing
MATS1v	numeric	11 unique values 0 missing
MATS4p	numeric	11 unique values 0 missing
MATS6v	numeric	11 unique values 0 missing
X0Av	numeric	10 unique values 0 missing
X1Av	numeric	11 unique values 0 missing
X1v	numeric	11 unique values 0 missing
X2Av	numeric	11 unique values 0 missing
X2v	numeric	11 unique values 0 missing
X3Av	numeric	11 unique values 0 missing
X4Av	numeric	10 unique values 0 missing
ATSC6m	numeric	11 unique values 0 missing
Eig04_EA.ri.	numeric	11 unique values 0 missing
GATS1e	numeric	11 unique values 0 missing
GATS3e	numeric	11 unique values 0 missing
MATS1e	numeric	9 unique values 0 missing
MATS1i	numeric	10 unique values 0 missing
MATS6i	numeric	11 unique values 0 missing
PDI	numeric	11 unique values 0 missing
SIC5	numeric	10 unique values 0 missing
Vindex	numeric	7 unique values 0 missing
X5Av	numeric	10 unique values 0 missing
X5v	numeric	11 unique values 0 missing
Xindex	numeric	7 unique values 0 missing
Yindex	numeric	7 unique values 0 missing
MATS6p	numeric	10 unique values 0 missing
GATS2s	numeric	11 unique values 0 missing
ATS3m	numeric	11 unique values 0 missing
Eig15_AEA.dm.	numeric	11 unique values 0 missing
MATS4i	numeric	11 unique values 0 missing
ATSC2p	numeric	11 unique values 0 missing
ATSC5s	numeric	11 unique values 0 missing
Eig05_EA.bo.	numeric	8 unique values 0 missing
MATS5i	numeric	10 unique values 0 missing
S3K	numeric	11 unique values 0 missing
SM15_AEA.ri.	numeric	8 unique values 0 missing
SpMax5_Bh.e.	numeric	11 unique values 0 missing
CSI	numeric	7 unique values 0 missing
DBI	numeric	7 unique values 0 missing
D.Dtr05	numeric	7 unique values 0 missing
D.Dtr06	numeric	7 unique values 0 missing
ECC	numeric	7 unique values 0 missing
GNar	numeric	7 unique values 0 missing
IDDM	numeric	7 unique values 0 missing
IDET	numeric	7 unique values 0 missing
IDMT	numeric	7 unique values 0 missing
LPRS	numeric	7 unique values 0 missing
MCD	numeric	6 unique values 0 missing
MDDD	numeric	7 unique values 0 missing
MPC10	numeric	7 unique values 0 missing
ON0	numeric	7 unique values 0 missing
ON1	numeric	7 unique values 0 missing
S0K	numeric	7 unique values 0 missing
SMTI	numeric	7 unique values 0 missing
SMTIV	numeric	10 unique values 0 missing
SPI	numeric	7 unique values 0 missing
TPC	numeric	7 unique values 0 missing
Uindex	numeric	7 unique values 0 missing
UNIP	numeric	7 unique values 0 missing
Wap	numeric	7 unique values 0 missing
X0	numeric	7 unique values 0 missing
Xu	numeric	7 unique values 0 missing
ATS1s	numeric	10 unique values 0 missing
ATS2s	numeric	11 unique values 0 missing
ATS5s	numeric	11 unique values 0 missing
ATSC2s	numeric	11 unique values 0 missing
ATSC6s	numeric	11 unique values 0 missing
ATSC8e	numeric	11 unique values 0 missing
BAC	numeric	6 unique values 0 missing
Dz	numeric	7 unique values 0 missing
Eig11_EA.bo.	numeric	8 unique values 0 missing
Eig11_EA.ri.	numeric	10 unique values 0 missing
Eig12_EA.bo.	numeric	7 unique values 0 missing
GGI4	numeric	7 unique values 0 missing
IC4	numeric	10 unique values 0 missing
IC5	numeric	10 unique values 0 missing
LOC	numeric	7 unique values 0 missing
MATS3m	numeric	10 unique values 0 missing
PJI2	numeric	2 unique values 0 missing
Psi_i_s	numeric	11 unique values 0 missing
P_VSA_e_5	numeric	8 unique values 0 missing
P_VSA_m_3	numeric	8 unique values 0 missing
P_VSA_MR_1	numeric	6 unique values 0 missing
P_VSA_p_2	numeric	9 unique values 0 missing
P_VSA_s_6	numeric	9 unique values 0 missing
P_VSA_v_2	numeric	9 unique values 0 missing
SAacc	numeric	9 unique values 0 missing
SpMax2_Bh.p.	numeric	10 unique values 0 missing
SpMax3_Bh.p.	numeric	10 unique values 0 missing
SpMax5_Bh.s.	numeric	10 unique values 0 missing
SpMax6_Bh.s.	numeric	11 unique values 0 missing
SpMax7_Bh.m.	numeric	5 unique values 0 missing
SpMax7_Bh.s.	numeric	7 unique values 0 missing
TIC1	numeric	10 unique values 0 missing
ATSC6p	numeric	11 unique values 0 missing
Chi1_EA.dm.	numeric	11 unique values 0 missing
GATS1i	numeric	11 unique values 0 missing
MATS1m	numeric	10 unique values 0 missing
MATS2e	numeric	10 unique values 0 missing
MATS2p	numeric	11 unique values 0 missing
MATS5p	numeric	11 unique values 0 missing
SpMax2_Bh.m.	numeric	11 unique values 0 missing
SpMax4_Bh.m.	numeric	11 unique values 0 missing
SpMax5_Bh.i.	numeric	10 unique values 0 missing
X3v	numeric	11 unique values 0 missing
ATS3s	numeric	10 unique values 0 missing
ATS6s	numeric	11 unique values 0 missing
Eig04_AEA.ri.	numeric	11 unique values 0 missing
Eta_epsi	numeric	10 unique values 0 missing
piID	numeric	8 unique values 0 missing
piPC10	numeric	8 unique values 0 missing
S1K	numeric	11 unique values 0 missing
TIE	numeric	11 unique values 0 missing
X0sol	numeric	9 unique values 0 missing
AAC	numeric	11 unique values 0 missing
AECC	numeric	7 unique values 0 missing
ALOGP	numeric	11 unique values 0 missing
ALOGP2	numeric	11 unique values 0 missing
AMR	numeric	11 unique values 0 missing
AMW	numeric	11 unique values 0 missing
ARR	numeric	4 unique values 0 missing
ATS1e	numeric	11 unique values 0 missing
ATS1i	numeric	11 unique values 0 missing
ATS1m	numeric	11 unique values 0 missing
ATS1p	numeric	11 unique values 0 missing
ATS1v	numeric	11 unique values 0 missing
ATS2e	numeric	11 unique values 0 missing
ATS2i	numeric	11 unique values 0 missing
ATS2m	numeric	11 unique values 0 missing
ATS2p	numeric	11 unique values 0 missing
ATS2v	numeric	11 unique values 0 missing
ATS3e	numeric	11 unique values 0 missing
ATS3i	numeric	11 unique values 0 missing
ATS3p	numeric	11 unique values 0 missing
ATS3v	numeric	11 unique values 0 missing
ATS4e	numeric	11 unique values 0 missing
ATS4i	numeric	11 unique values 0 missing
ATS4m	numeric	11 unique values 0 missing
ATS4p	numeric	11 unique values 0 missing
ATS4s	numeric	10 unique values 0 missing
ATS4v	numeric	11 unique values 0 missing
ATS5e	numeric	11 unique values 0 missing
ATS5i	numeric	11 unique values 0 missing
ATS5m	numeric	11 unique values 0 missing
ATS5p	numeric	11 unique values 0 missing
ATS5v	numeric	11 unique values 0 missing
ATS6e	numeric	10 unique values 0 missing
ATS6i	numeric	11 unique values 0 missing
ATS6m	numeric	11 unique values 0 missing
ATS6p	numeric	11 unique values 0 missing
ATS6v	numeric	11 unique values 0 missing
ATS7e	numeric	11 unique values 0 missing
ATS7i	numeric	11 unique values 0 missing
ATS7m	numeric	11 unique values 0 missing

Show first 100 features

107 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

164

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

163

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

AutoCorrelation

-1.1

Average class difference between consecutive instances.

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

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

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

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

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

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

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

ClassEntropy

Entropy of the target attribute values.

DecisionStumpAUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.DecisionStump

DecisionStumpErrRate

Error rate achieved by the landmarker weka.classifiers.trees.DecisionStump

DecisionStumpKappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.DecisionStump

Dimensionality

14.91

Number of attributes divided by the number of instances.

EquivalentNumberOfAtts

Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

J48.00001.AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .00001

J48.00001.ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .00001

J48.00001.Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .00001

J48.0001.AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .0001

J48.0001.ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .0001

J48.0001.Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .0001

J48.001.AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .001

J48.001.ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .001

J48.001.Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .001

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

9.54

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

10717.98

Maximum of means among attributes of the numeric type.

MaxMutualInformation

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

MaxNominalAttDistinctValues

The maximum number of distinct values among attributes of the nominal type.

MaxSkewnessOfNumericAtts

2.52

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

1925.28

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

0.45

Mean kurtosis among attributes of the numeric type.

MeanMeansOfNumericAtts

226.88

Mean of means among attributes of the numeric type.

MeanMutualInformation

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

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

MeanNominalAttDistinctValues

Average number of distinct values among the attributes of the nominal type.

MeanSkewnessOfNumericAtts

0.38

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

38.24

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-2.44

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.24

Minimum of means among attributes of the numeric type.

MinMutualInformation

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

MinNominalAttDistinctValues

The minimal number of distinct values among attributes of the nominal type.

MinSkewnessOfNumericAtts

-2.98

Minimum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

MinorityClassSize

Number of instances belonging to the least frequent class.

NaiveBayesAUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.bayes.NaiveBayes

NaiveBayesErrRate

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

NaiveBayesKappa

Kappa coefficient achieved by the landmarker weka.classifiers.bayes.NaiveBayes

NumberOfBinaryFeatures

Number of binary attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

99.39

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

0.61

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-0.79

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

0.94

First quartile of means among attributes of the numeric type.

Quartile1MutualInformation

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

Quartile1SkewnessOfNumericAtts

-0.01

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.07

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

-0.21

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

Quartile2MeansOfNumericAtts

3.91

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

Quartile2MutualInformation

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

Quartile2SkewnessOfNumericAtts

0.43

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

Quartile2StdDevOfNumericAtts

0.13

Second quartile (Median) of standard deviation of attributes of the numeric type.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

1.3

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

10.02

Third quartile of means among attributes of the numeric type.

Quartile3MutualInformation

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

Quartile3SkewnessOfNumericAtts

0.85

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.11

Third quartile of standard deviation of 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

REPTreeDepth1Kappa

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

REPTreeDepth2AUC

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

REPTreeDepth2ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 2

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

REPTreeDepth3ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 3

REPTreeDepth3Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 3

RandomTreeDepth1AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1

RandomTreeDepth1ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1

RandomTreeDepth1Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1

RandomTreeDepth2AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2

RandomTreeDepth2ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2

RandomTreeDepth2Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2

RandomTreeDepth3AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3

RandomTreeDepth3ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3

RandomTreeDepth3Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3

StdvNominalAttDistinctValues

Standard deviation of the number of distinct values among attributes of the nominal type.

kNN1NAUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.lazy.IBk

kNN1NErrRate

Error rate achieved by the landmarker weka.classifiers.lazy.IBk

kNN1NKappa

Kappa coefficient achieved by the landmarker weka.classifiers.lazy.IBk

Show all 107 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2460

2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50

Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2460

0 runs

Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2460