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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4153

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: CHEMBL4153 (TID: 100459), and it has 964 rows and 132 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.

134 features

pXC50 (target)	numeric	639 unique values 0 missing
molecule_id (row identifier)	nominal	964 unique values 0 missing
BIC3	numeric	169 unique values 0 missing
N.072	numeric	4 unique values 0 missing
BIC4	numeric	144 unique values 0 missing
BLTA96	numeric	293 unique values 0 missing
BLTD48	numeric	288 unique values 0 missing
BLTF96	numeric	270 unique values 0 missing
MLOGP	numeric	532 unique values 0 missing
MLOGP2	numeric	574 unique values 0 missing
SIC3	numeric	179 unique values 0 missing
Eta_sh_y	numeric	225 unique values 0 missing
SIC4	numeric	156 unique values 0 missing
H.050	numeric	4 unique values 0 missing
nHDon	numeric	4 unique values 0 missing
nHAcc	numeric	10 unique values 0 missing
BIC5	numeric	147 unique values 0 missing
C.026	numeric	7 unique values 0 missing
C.011	numeric	3 unique values 0 missing
IC3	numeric	475 unique values 0 missing
CIC5	numeric	390 unique values 0 missing
CATS2D_02_DL	numeric	7 unique values 0 missing
CIC4	numeric	383 unique values 0 missing
SpMax2_Bh.s.	numeric	292 unique values 0 missing
CIC3	numeric	438 unique values 0 missing
SIC5	numeric	161 unique values 0 missing
ARR	numeric	98 unique values 0 missing
P_VSA_LogP_2	numeric	218 unique values 0 missing
nHet	numeric	11 unique values 0 missing
IC4	numeric	436 unique values 0 missing
MATS1e	numeric	218 unique values 0 missing
TPSA.NO.	numeric	162 unique values 0 missing
IC5	numeric	443 unique values 0 missing
CATS2D_02_DA	numeric	4 unique values 0 missing
C.025	numeric	9 unique values 0 missing
O.058	numeric	4 unique values 0 missing
SPI	numeric	562 unique values 0 missing
IAC	numeric	511 unique values 0 missing
TIC0	numeric	511 unique values 0 missing
SpMax1_Bh.v.	numeric	211 unique values 0 missing
nDB	numeric	4 unique values 0 missing
N.	numeric	70 unique values 0 missing
Uindex	numeric	599 unique values 0 missing
CATS2D_07_DL	numeric	7 unique values 0 missing
Hy	numeric	201 unique values 0 missing
ALOGP	numeric	684 unique values 0 missing
ALOGP2	numeric	722 unique values 0 missing
D.Dtr09	numeric	185 unique values 0 missing
GATS5s	numeric	561 unique values 0 missing
Eta_sh_p	numeric	186 unique values 0 missing
TIE	numeric	804 unique values 0 missing
NdO	numeric	4 unique values 0 missing
SdO	numeric	271 unique values 0 missing
SM07_EA.dm.	numeric	81 unique values 0 missing
SM05_EA.dm.	numeric	82 unique values 0 missing
SpMin2_Bh.m.	numeric	196 unique values 0 missing
MATS3e	numeric	248 unique values 0 missing
Eig05_EA.dm.	numeric	33 unique values 0 missing
SAdon	numeric	20 unique values 0 missing
ATSC7e	numeric	404 unique values 0 missing
Eig09_AEA.dm.	numeric	414 unique values 0 missing
SM09_EA.dm.	numeric	70 unique values 0 missing
Eig01_EA.ed.	numeric	267 unique values 0 missing
SM10_AEA.dm.	numeric	267 unique values 0 missing
SpMax_EA.ed.	numeric	267 unique values 0 missing
P_VSA_LogP_4	numeric	60 unique values 0 missing
Eta_alpha_A	numeric	69 unique values 0 missing
P_VSA_p_2	numeric	158 unique values 0 missing
C.008	numeric	4 unique values 0 missing
SpMax8_Bh.m.	numeric	337 unique values 0 missing
SpMaxA_AEA.ed.	numeric	176 unique values 0 missing
SpMax1_Bh.p.	numeric	217 unique values 0 missing
CATS2D_03_AL	numeric	19 unique values 0 missing
Eig01_EA.bo.	numeric	237 unique values 0 missing
SM11_AEA.ri.	numeric	237 unique values 0 missing
SpMax_EA.bo.	numeric	237 unique values 0 missing
SpMaxA_EA	numeric	114 unique values 0 missing
O.	numeric	71 unique values 0 missing
CATS2D_04_LL	numeric	29 unique values 0 missing
TIC1	numeric	671 unique values 0 missing
SaasC	numeric	712 unique values 0 missing
Eig07_AEA.dm.	numeric	481 unique values 0 missing
ATS6s	numeric	569 unique values 0 missing
ATSC5e	numeric	436 unique values 0 missing
SpMaxA_EA.bo.	numeric	135 unique values 0 missing
CATS2D_06_DL	numeric	6 unique values 0 missing
SpMax8_Bh.s.	numeric	408 unique values 0 missing
BIC0	numeric	104 unique values 0 missing
P_VSA_s_5	numeric	16 unique values 0 missing
SpMaxA_EA.ri.	numeric	118 unique values 0 missing
ATSC8e	numeric	419 unique values 0 missing
SpMax6_Bh.s.	numeric	479 unique values 0 missing
NsssCH	numeric	7 unique values 0 missing
ATS5s	numeric	564 unique values 0 missing
Eta_epsi	numeric	450 unique values 0 missing
S1K	numeric	506 unique values 0 missing
P_VSA_e_5	numeric	48 unique values 0 missing
Eig07_EA	numeric	370 unique values 0 missing
SM15_AEA.bo.	numeric	370 unique values 0 missing
NssNH	numeric	4 unique values 0 missing
Eig09_AEA.ri.	numeric	379 unique values 0 missing
Eig05_AEA.bo.	numeric	437 unique values 0 missing
Chi1_EA.dm.	numeric	595 unique values 0 missing
P_VSA_i_4	numeric	69 unique values 0 missing
Eig04_EA.dm.	numeric	39 unique values 0 missing
ATS3s	numeric	507 unique values 0 missing
CATS2D_05_AA	numeric	5 unique values 0 missing
SpMAD_EA.dm.	numeric	262 unique values 0 missing
nR09	numeric	4 unique values 0 missing
SpMaxA_AEA.ri.	numeric	139 unique values 0 missing
SpDiam_EA.bo.	numeric	245 unique values 0 missing
CATS2D_02_LL	numeric	35 unique values 0 missing
CATS2D_01_LL	numeric	28 unique values 0 missing
P_VSA_v_2	numeric	200 unique values 0 missing
Eig03_EA.ed.	numeric	453 unique values 0 missing
SM12_AEA.dm.	numeric	453 unique values 0 missing
Eig08_EA	numeric	367 unique values 0 missing
SM02_AEA.dm.	numeric	367 unique values 0 missing
TPSA.Tot.	numeric	189 unique values 0 missing
SM12_EA	numeric	522 unique values 0 missing
Eig06_AEA.dm.	numeric	506 unique values 0 missing
Eig11_AEA.dm.	numeric	389 unique values 0 missing
Eig09_EA	numeric	323 unique values 0 missing
SM03_AEA.dm.	numeric	323 unique values 0 missing
CATS2D_03_DL	numeric	9 unique values 0 missing
Eig09_EA.ri.	numeric	378 unique values 0 missing
Eig06_EA.dm.	numeric	20 unique values 0 missing
SpMin1_Bh.s.	numeric	222 unique values 0 missing
Psi_i_s	numeric	424 unique values 0 missing
SM11_EA	numeric	485 unique values 0 missing
Eig07_EA.ri.	numeric	459 unique values 0 missing
SpMin1_Bh.m.	numeric	177 unique values 0 missing
Me	numeric	48 unique values 0 missing
SM13_EA.ed.	numeric	418 unique values 0 missing

Show first 100 features

107 properties

NumberOfInstances

964

Number of instances (rows) of the dataset.

NumberOfFeatures

134

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

133

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

163.34

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

Quartile2SkewnessOfNumericAtts

0.71

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

0.14

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

0.54

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

-2.21

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

5.18

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

3.99

Third quartile of kurtosis among attributes of the numeric type.

AutoCorrelation

0.01

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

57.85

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

PercentageOfNumericFeatures

99.25

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

7.36

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

0.75

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

2.83

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

1.22

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

8.96

Mean of means among attributes of the numeric type.

NaiveBayesErrRate

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

Quartile1KurtosisOfNumericAtts

0.52

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.32

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

0.53

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

-0.2

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

0.48

Mean skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.23

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

3.75

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

2.02

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

-1.28

Minimum kurtosis among attributes of the numeric type.

Quartile2MeansOfNumericAtts

1.97

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

30.74

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-4.64

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