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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3884

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by Noureddin Sadawi
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3884 (TID: 20092), and it has 774 rows and 135 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.

137 features

pXC50 (target)	numeric	556 unique values 0 missing
molecule_id (row identifier)	nominal	774 unique values 0 missing
GGI10	numeric	170 unique values 0 missing
N.	numeric	76 unique values 0 missing
DECC	numeric	323 unique values 0 missing
ICR	numeric	265 unique values 0 missing
HVcpx	numeric	308 unique values 0 missing
IDE	numeric	332 unique values 0 missing
Eta_C	numeric	755 unique values 0 missing
P_VSA_s_3	numeric	499 unique values 0 missing
AECC	numeric	330 unique values 0 missing
ON0	numeric	125 unique values 0 missing
Eig03_EA	numeric	268 unique values 0 missing
SM11_AEA.bo.	numeric	268 unique values 0 missing
C.027	numeric	4 unique values 0 missing
Eig01_AEA.ed.	numeric	127 unique values 0 missing
SpMax_AEA.ed.	numeric	127 unique values 0 missing
SAtot	numeric	635 unique values 0 missing
nCs	numeric	16 unique values 0 missing
Uindex	numeric	442 unique values 0 missing
Eig02_EA.ed.	numeric	229 unique values 0 missing
SM11_AEA.dm.	numeric	229 unique values 0 missing
S1K	numeric	474 unique values 0 missing
MATS3i	numeric	236 unique values 0 missing
X5v	numeric	635 unique values 0 missing
Eta_L	numeric	656 unique values 0 missing
SaasC	numeric	695 unique values 0 missing
GGI1	numeric	26 unique values 0 missing
piPC08	numeric	392 unique values 0 missing
nCrs	numeric	12 unique values 0 missing
SPI	numeric	444 unique values 0 missing
Eig01_AEA.ri.	numeric	172 unique values 0 missing
SpMax_AEA.ri.	numeric	172 unique values 0 missing
Eig01_AEA.dm.	numeric	186 unique values 0 missing
SpDiam_AEA.dm.	numeric	186 unique values 0 missing
SpMax_AEA.dm.	numeric	186 unique values 0 missing
SpDiam_EA.ed.	numeric	178 unique values 0 missing
MSD	numeric	407 unique values 0 missing
X4Av	numeric	41 unique values 0 missing
Eig01_EA	numeric	140 unique values 0 missing
SM09_AEA.bo.	numeric	140 unique values 0 missing
SpDiam_EA	numeric	140 unique values 0 missing
SpMax_EA	numeric	140 unique values 0 missing
SpMin2_Bh.m.	numeric	176 unique values 0 missing
Eig02_AEA.ed.	numeric	181 unique values 0 missing
Eig03_AEA.bo.	numeric	225 unique values 0 missing
X3Av	numeric	60 unique values 0 missing
piPC10	numeric	401 unique values 0 missing
GATS3i	numeric	299 unique values 0 missing
piPC07	numeric	384 unique values 0 missing
nN	numeric	7 unique values 0 missing
MATS7v	numeric	271 unique values 0 missing
GGI9	numeric	229 unique values 0 missing
Eta_epsi	numeric	472 unique values 0 missing
SpMax1_Bh.m.	numeric	252 unique values 0 missing
Eig04_AEA.bo.	numeric	294 unique values 0 missing
VAR	numeric	168 unique values 0 missing
SM12_EA.bo.	numeric	367 unique values 0 missing
JGI6	numeric	17 unique values 0 missing
piPC06	numeric	391 unique values 0 missing
CSI	numeric	330 unique values 0 missing
SpMin2_Bh.e.	numeric	189 unique values 0 missing
Eig01_EA.ed.	numeric	175 unique values 0 missing
SM10_AEA.dm.	numeric	175 unique values 0 missing
SpMax_EA.ed.	numeric	175 unique values 0 missing
Xindex	numeric	170 unique values 0 missing
piPC09	numeric	392 unique values 0 missing
Eig06_AEA.dm.	numeric	314 unique values 0 missing
Eig02_EA.bo.	numeric	233 unique values 0 missing
SM12_AEA.ri.	numeric	233 unique values 0 missing
GATS7v	numeric	271 unique values 0 missing
nThiazoles	numeric	3 unique values 0 missing
Eig07_AEA.bo.	numeric	277 unique values 0 missing
X5Av	numeric	29 unique values 0 missing
SM14_EA.bo.	numeric	377 unique values 0 missing
X4v	numeric	661 unique values 0 missing
SpMin2_Bh.v.	numeric	144 unique values 0 missing
Eig03_AEA.ri.	numeric	328 unique values 0 missing
SpMax1_Bh.v.	numeric	162 unique values 0 missing
Eig06_AEA.bo.	numeric	299 unique values 0 missing
GATS8v	numeric	268 unique values 0 missing
S.107	numeric	3 unique values 0 missing
C.009	numeric	2 unique values 0 missing
nS	numeric	3 unique values 0 missing
P_VSA_i_1	numeric	13 unique values 0 missing
MATS5m	numeric	254 unique values 0 missing
Eig03_EA.ed.	numeric	286 unique values 0 missing
SM12_AEA.dm.	numeric	286 unique values 0 missing
SpMin2_Bh.p.	numeric	137 unique values 0 missing
Eig05_AEA.ri.	numeric	379 unique values 0 missing
VvdwMG	numeric	513 unique values 0 missing
Vx	numeric	513 unique values 0 missing
SM14_EA.ed.	numeric	313 unique values 0 missing
SpMax1_Bh.i.	numeric	171 unique values 0 missing
P_VSA_m_4	numeric	23 unique values 0 missing
SpMax2_Bh.m.	numeric	259 unique values 0 missing
ON1	numeric	173 unique values 0 missing
H.049	numeric	4 unique values 0 missing
Vindex	numeric	134 unique values 0 missing
SpMax5_Bh.p.	numeric	319 unique values 0 missing
SM08_EA.bo.	numeric	370 unique values 0 missing
Eig01_AEA.bo.	numeric	185 unique values 0 missing
SpMax_AEA.bo.	numeric	185 unique values 0 missing
X0	numeric	197 unique values 0 missing
SM11_EA.bo.	numeric	384 unique values 0 missing
BLI	numeric	221 unique values 0 missing
CATS2D_06_AL	numeric	20 unique values 0 missing
SM15_EA.ed.	numeric	295 unique values 0 missing
X1Av	numeric	95 unique values 0 missing
Eig02_EA	numeric	208 unique values 0 missing
SM10_AEA.bo.	numeric	208 unique values 0 missing
MATS8p	numeric	263 unique values 0 missing
Sv	numeric	541 unique values 0 missing
SpMax6_Bh.v.	numeric	307 unique values 0 missing
P_VSA_MR_8	numeric	16 unique values 0 missing
LPRS	numeric	448 unique values 0 missing
Xu	numeric	441 unique values 0 missing
Eig01_EA.bo.	numeric	194 unique values 0 missing
SM11_AEA.ri.	numeric	194 unique values 0 missing
SpDiam_EA.bo.	numeric	194 unique values 0 missing
SpMax_EA.bo.	numeric	194 unique values 0 missing
SpMin3_Bh.m.	numeric	223 unique values 0 missing
NaaS	numeric	3 unique values 0 missing
SpMax8_Bh.s.	numeric	400 unique values 0 missing
Eig06_EA.bo.	numeric	307 unique values 0 missing
TIE	numeric	761 unique values 0 missing
SpMin6_Bh.i.	numeric	316 unique values 0 missing
nHM	numeric	5 unique values 0 missing
PHI	numeric	567 unique values 0 missing
Eig04_EA	numeric	246 unique values 0 missing
SM12_AEA.bo.	numeric	246 unique values 0 missing
MATS7p	numeric	267 unique values 0 missing
MW	numeric	554 unique values 0 missing
SpDiam_AEA.ri.	numeric	227 unique values 0 missing
P_VSA_e_3	numeric	60 unique values 0 missing
SpMax7_Bh.p.	numeric	311 unique values 0 missing
UNIP	numeric	144 unique values 0 missing

Show first 100 features

107 properties

NumberOfInstances

774

Number of instances (rows) of the dataset.

NumberOfFeatures

137

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

136

Number of numeric attributes.

NumberOfSymbolicFeatures

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

832.44

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

Quartile2SkewnessOfNumericAtts

1.32

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

0.18

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

0.37

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

-1.2

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

6.35

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

10.6

Third quartile of kurtosis among attributes of the numeric type.

AutoCorrelation

0.2

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

472.67

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

PercentageOfNumericFeatures

99.27

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

11.32

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

0.73

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

5.97

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

2.89

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

30.31

Mean of means among attributes of the numeric type.

NaiveBayesErrRate

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

Quartile1KurtosisOfNumericAtts

0.48

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.7

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

2.1

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

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

0.71

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

1.6

Mean skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.14

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

9.3

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

3.37

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

-0.97

Minimum kurtosis among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.15

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

44.27

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.06

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