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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4296

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: CHEMBL4296 (TID: 18061), and it has 1730 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	618 unique values 0 missing
molecule_id (row identifier)	nominal	1730 unique values 0 missing
BIC2	numeric	219 unique values 0 missing
nHet	numeric	17 unique values 0 missing
IC2	numeric	717 unique values 0 missing
nArX	numeric	5 unique values 0 missing
X4A	numeric	47 unique values 0 missing
BIC0	numeric	173 unique values 0 missing
X5A	numeric	34 unique values 0 missing
SIC0	numeric	194 unique values 0 missing
Eig02_AEA.bo.	numeric	441 unique values 0 missing
Eig06_AEA.bo.	numeric	568 unique values 0 missing
BIC1	numeric	246 unique values 0 missing
PW2	numeric	63 unique values 0 missing
SpMAD_EA.ed.	numeric	580 unique values 0 missing
ATSC2e	numeric	796 unique values 0 missing
Eig02_EA	numeric	422 unique values 0 missing
SM10_AEA.bo.	numeric	422 unique values 0 missing
SIC1	numeric	268 unique values 0 missing
Eig06_EA.bo.	numeric	642 unique values 0 missing
X3A	numeric	54 unique values 0 missing
SpMax5_Bh.s.	numeric	507 unique values 0 missing
ZM1Kup	numeric	1154 unique values 0 missing
GATS1m	numeric	326 unique values 0 missing
Infective.80	numeric	2 unique values 0 missing
SsF	numeric	939 unique values 0 missing
MWC08	numeric	559 unique values 0 missing
Eig01_AEA.ri.	numeric	327 unique values 0 missing
SpMax_AEA.ri.	numeric	327 unique values 0 missing
GGI2	numeric	64 unique values 0 missing
Eig02_AEA.ri.	numeric	502 unique values 0 missing
X1A	numeric	47 unique values 0 missing
nHM	numeric	6 unique values 0 missing
Eta_B_A	numeric	35 unique values 0 missing
Cl.089	numeric	5 unique values 0 missing
SpMAD_EA	numeric	129 unique values 0 missing
P_VSA_s_6	numeric	650 unique values 0 missing
JGI8	numeric	17 unique values 0 missing
SIC4	numeric	178 unique values 0 missing
nCbH	numeric	18 unique values 0 missing
SIC5	numeric	168 unique values 0 missing
IVDE	numeric	267 unique values 0 missing
ATSC5e	numeric	1023 unique values 0 missing
Eig05_AEA.bo.	numeric	457 unique values 0 missing
DLS_cons	numeric	45 unique values 0 missing
Eig07_AEA.ed.	numeric	624 unique values 0 missing
LLS_02	numeric	4 unique values 0 missing
JGT	numeric	266 unique values 0 missing
CIC5	numeric	459 unique values 0 missing
SpMax3_Bh.m.	numeric	445 unique values 0 missing
SM15_EA.ed.	numeric	700 unique values 0 missing
AAC	numeric	593 unique values 0 missing
IC0	numeric	593 unique values 0 missing
ATS7m	numeric	837 unique values 0 missing
H.047	numeric	22 unique values 0 missing
DLS_06	numeric	5 unique values 0 missing
nF	numeric	10 unique values 0 missing
NsF	numeric	10 unique values 0 missing
P_VSA_e_6	numeric	10 unique values 0 missing
nCb.	numeric	10 unique values 0 missing
ATSC4e	numeric	990 unique values 0 missing
SIC2	numeric	253 unique values 0 missing
ATS3m	numeric	624 unique values 0 missing
ATS5m	numeric	769 unique values 0 missing
BIC3	numeric	167 unique values 0 missing
H.049	numeric	5 unique values 0 missing
CMC.80	numeric	2 unique values 0 missing
SddssS	numeric	485 unique values 0 missing
SpMax5_Bh.m.	numeric	532 unique values 0 missing
SM14_EA.ed.	numeric	707 unique values 0 missing
Psi_e_A	numeric	692 unique values 0 missing
Psi_i_A	numeric	692 unique values 0 missing
BIC5	numeric	133 unique values 0 missing
Eig01_EA.ri.	numeric	333 unique values 0 missing
SpMax_EA.ri.	numeric	333 unique values 0 missing
SaaCH	numeric	1619 unique values 0 missing
JGI10	numeric	18 unique values 0 missing
DLS_02	numeric	5 unique values 0 missing
DLS_04	numeric	9 unique values 0 missing
SpMax6_Bh.m.	numeric	579 unique values 0 missing
ATS4m	numeric	718 unique values 0 missing
C.030	numeric	3 unique values 0 missing
Eta_B	numeric	385 unique values 0 missing
GMTIV	numeric	1572 unique values 0 missing
IC1	numeric	811 unique values 0 missing
ATSC3e	numeric	896 unique values 0 missing
ZM1V	numeric	277 unique values 0 missing
P_VSA_LogP_4	numeric	341 unique values 0 missing
ZM1MulPer	numeric	1539 unique values 0 missing
ZM2Mad	numeric	1587 unique values 0 missing
ATS2m	numeric	596 unique values 0 missing
Eig01_EA	numeric	260 unique values 0 missing
SM09_AEA.bo.	numeric	260 unique values 0 missing
SpDiam_EA	numeric	260 unique values 0 missing
SpMax_EA	numeric	260 unique values 0 missing
GGI10	numeric	339 unique values 0 missing
SpMAD_AEA.ed.	numeric	163 unique values 0 missing
Eig02_EA.bo.	numeric	431 unique values 0 missing
SM12_AEA.ri.	numeric	431 unique values 0 missing
Eig04_AEA.bo.	numeric	512 unique values 0 missing
Eig03_AEA.bo.	numeric	404 unique values 0 missing
nX	numeric	10 unique values 0 missing
ATSC2m	numeric	1411 unique values 0 missing
CIC2	numeric	778 unique values 0 missing
Eig01_EA.ed.	numeric	281 unique values 0 missing
SM10_AEA.dm.	numeric	281 unique values 0 missing
SpMax_EA.ed.	numeric	281 unique values 0 missing
MATS5m	numeric	403 unique values 0 missing
SM12_EA.ed.	numeric	726 unique values 0 missing
SpDiam_AEA.ri.	numeric	426 unique values 0 missing
ATSC3s	numeric	1696 unique values 0 missing
SpDiam_EA.ed.	numeric	388 unique values 0 missing
GATS2p	numeric	369 unique values 0 missing
X2sol	numeric	900 unique values 0 missing
SIC3	numeric	197 unique values 0 missing
SM13_EA.ed.	numeric	702 unique values 0 missing
CIC3	numeric	573 unique values 0 missing
GATS2m	numeric	412 unique values 0 missing
nHAcc	numeric	17 unique values 0 missing
P_VSA_m_4	numeric	38 unique values 0 missing
CATS2D_09_LL	numeric	25 unique values 0 missing
Eig01_AEA.ed.	numeric	238 unique values 0 missing
SpMax_AEA.ed.	numeric	238 unique values 0 missing
ATSC1m	numeric	1158 unique values 0 missing
SpDiam_EA.ri.	numeric	334 unique values 0 missing
P_VSA_s_4	numeric	600 unique values 0 missing
ATS8m	numeric	910 unique values 0 missing
F.084	numeric	4 unique values 0 missing
Eig06_EA	numeric	566 unique values 0 missing
SM14_AEA.bo.	numeric	566 unique values 0 missing
JGI9	numeric	19 unique values 0 missing
Eig05_EA	numeric	489 unique values 0 missing
SM13_AEA.bo.	numeric	489 unique values 0 missing
SpMax1_Bh.m.	numeric	238 unique values 0 missing
P_VSA_v_2	numeric	657 unique values 0 missing
C.026	numeric	8 unique values 0 missing
CATS2D_03_DA	numeric	6 unique values 0 missing

Show first 100 features

107 properties

NumberOfInstances

1730

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

54855.71

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

Quartile2SkewnessOfNumericAtts

-0.28

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

0.08

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

0.26

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

-2.26

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

6.01

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

3.4

Third quartile of kurtosis among attributes of the numeric type.

AutoCorrelation

0.72

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

21212.96

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

6.19

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

2.88

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

0.58

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

428.01

Mean of means among attributes of the numeric type.

NaiveBayesErrRate

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

Quartile1KurtosisOfNumericAtts

0.02

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.39

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

0.84

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

-0.79

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

-0.14

Mean skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.17

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

162.2

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

1.35

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

-1.99

Minimum kurtosis among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.26

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

56.37

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-2.49

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