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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2148

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL2148 (TID: 10849), and it has 1580 rows and 140 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.

142 features

pXC50 (target)	numeric	385 unique values 0 missing
molecule_id (row identifier)	nominal	1580 unique values 0 missing
nPyrroles	numeric	3 unique values 0 missing
NaasC	numeric	14 unique values 0 missing
SpMin6_Bh.s.	numeric	628 unique values 0 missing
N.073	numeric	4 unique values 0 missing
SRW09	numeric	137 unique values 0 missing
SRW07	numeric	38 unique values 0 missing
C.042	numeric	3 unique values 0 missing
SpMin4_Bh.v.	numeric	565 unique values 0 missing
SpMax2_Bh.i.	numeric	315 unique values 0 missing
JGI4	numeric	47 unique values 0 missing
SpMin4_Bh.s.	numeric	640 unique values 0 missing
SsssN	numeric	494 unique values 0 missing
NsssCH	numeric	5 unique values 0 missing
C.026	numeric	9 unique values 0 missing
SpMin4_Bh.e.	numeric	642 unique values 0 missing
NsssN	numeric	5 unique values 0 missing
SaaN	numeric	1187 unique values 0 missing
C.008	numeric	4 unique values 0 missing
SpMax1_Bh.i.	numeric	282 unique values 0 missing
SpMin4_Bh.p.	numeric	555 unique values 0 missing
nCsp3	numeric	17 unique values 0 missing
NssCH2	numeric	15 unique values 0 missing
SM05_EA.bo.	numeric	809 unique values 0 missing
SM06_EA.bo.	numeric	804 unique values 0 missing
SM07_EA.bo.	numeric	890 unique values 0 missing
SssCH2	numeric	961 unique values 0 missing
SaasN	numeric	297 unique values 0 missing
NaasN	numeric	4 unique values 0 missing
SpMin1_Bh.s.	numeric	394 unique values 0 missing
Eig03_EA.ri.	numeric	677 unique values 0 missing
Eig02_AEA.bo.	numeric	571 unique values 0 missing
SpMin6_Bh.i.	numeric	635 unique values 0 missing
D.Dtr12	numeric	70 unique values 0 missing
MATS1i	numeric	540 unique values 0 missing
SpMin5_Bh.e.	numeric	611 unique values 0 missing
Rperim	numeric	34 unique values 0 missing
C.032	numeric	4 unique values 0 missing
piPC05	numeric	805 unique values 0 missing
SM09_EA.bo.	numeric	941 unique values 0 missing
SM08_AEA.bo.	numeric	801 unique values 0 missing
Eta_betaS_A	numeric	136 unique values 0 missing
D.Dtr09	numeric	815 unique values 0 missing
RCI	numeric	75 unique values 0 missing
piPC04	numeric	758 unique values 0 missing
SM04_EA.bo.	numeric	732 unique values 0 missing
nR12	numeric	8 unique values 0 missing
PW5	numeric	77 unique values 0 missing
MATS1m	numeric	203 unique values 0 missing
DLS_04	numeric	9 unique values 0 missing
Eig04_AEA.ed.	numeric	845 unique values 0 missing
ATSC2m	numeric	1388 unique values 0 missing
SpMAD_EA.ed.	numeric	731 unique values 0 missing
nR09	numeric	6 unique values 0 missing
nCrt	numeric	4 unique values 0 missing
nArNHR	numeric	3 unique values 0 missing
GATS1v	numeric	447 unique values 0 missing
nCrs	numeric	11 unique values 0 missing
GATS1i	numeric	685 unique values 0 missing
SpDiam_AEA.bo.	numeric	583 unique values 0 missing
Eig13_EA	numeric	794 unique values 0 missing
SM07_AEA.dm.	numeric	794 unique values 0 missing
C.034	numeric	6 unique values 0 missing
X4v	numeric	1272 unique values 0 missing
RFD	numeric	68 unique values 0 missing
X2A	numeric	71 unique values 0 missing
Eig01_EA.bo.	numeric	533 unique values 0 missing
SM11_AEA.ri.	numeric	533 unique values 0 missing
SpDiam_EA.bo.	numeric	536 unique values 0 missing
SpMax_EA.bo.	numeric	533 unique values 0 missing
Eig12_AEA.dm.	numeric	866 unique values 0 missing
SNar	numeric	226 unique values 0 missing
nCb.	numeric	13 unique values 0 missing
P_VSA_i_1	numeric	24 unique values 0 missing
Eig13_AEA.ri.	numeric	948 unique values 0 missing
Eig13_EA.ri.	numeric	932 unique values 0 missing
Xt	numeric	128 unique values 0 missing
nPyrimidines	numeric	3 unique values 0 missing
Eig13_AEA.dm.	numeric	864 unique values 0 missing
SpMin5_Bh.s.	numeric	649 unique values 0 missing
NNRS	numeric	19 unique values 0 missing
CATS2D_02_AL	numeric	17 unique values 0 missing
TRS	numeric	38 unique values 0 missing
ATSC3v	numeric	1422 unique values 0 missing
X3A	numeric	63 unique values 0 missing
SM07_AEA.bo.	numeric	764 unique values 0 missing
piPC03	numeric	665 unique values 0 missing
Eig14_AEA.bo.	numeric	856 unique values 0 missing
Eig15_AEA.ri.	numeric	979 unique values 0 missing
CATS2D_05_AA	numeric	8 unique values 0 missing
SRW05	numeric	10 unique values 0 missing
SM12_EA.bo.	numeric	979 unique values 0 missing
SM13_EA.bo.	numeric	983 unique values 0 missing
TWC	numeric	822 unique values 0 missing
MATS1v	numeric	198 unique values 0 missing
Eig13_EA.bo.	numeric	912 unique values 0 missing
MPC07	numeric	247 unique values 0 missing
MWC10	numeric	835 unique values 0 missing
SM14_EA.bo.	numeric	993 unique values 0 missing
Chi0_EA.ed.	numeric	1246 unique values 0 missing
H.047	numeric	34 unique values 0 missing
MPC08	numeric	295 unique values 0 missing
Eta_L	numeric	1318 unique values 0 missing
Eig13_EA.ed.	numeric	978 unique values 0 missing
SM08_AEA.ri.	numeric	978 unique values 0 missing
Eig12_AEA.ri.	numeric	923 unique values 0 missing
MWC09	numeric	799 unique values 0 missing
SpMax6_Bh.i.	numeric	647 unique values 0 missing
Eig15_EA	numeric	826 unique values 0 missing
Eig15_EA.bo.	numeric	942 unique values 0 missing
Eig15_EA.ed.	numeric	1004 unique values 0 missing
Eig15_EA.ri.	numeric	980 unique values 0 missing
SM09_AEA.dm.	numeric	826 unique values 0 missing
SM10_AEA.ri.	numeric	1004 unique values 0 missing
nCIC	numeric	9 unique values 0 missing
Eig12_EA	numeric	805 unique values 0 missing
SM06_AEA.dm.	numeric	805 unique values 0 missing
SpMin5_Bh.p.	numeric	602 unique values 0 missing
Eig14_EA.ed.	numeric	982 unique values 0 missing
SM09_AEA.ri.	numeric	982 unique values 0 missing
SM11_EA.bo.	numeric	983 unique values 0 missing
MATS1p	numeric	347 unique values 0 missing
X4A	numeric	49 unique values 0 missing
MPC06	numeric	201 unique values 0 missing
MWC08	numeric	796 unique values 0 missing
X5A	numeric	40 unique values 0 missing
NaaaC	numeric	7 unique values 0 missing
SM03_EA.bo.	numeric	138 unique values 0 missing
SIC0	numeric	193 unique values 0 missing
SpMin5_Bh.v.	numeric	592 unique values 0 missing
CATS2D_04_AA	numeric	10 unique values 0 missing
Qindex	numeric	41 unique values 0 missing
MPC10	numeric	379 unique values 0 missing
MPC01	numeric	45 unique values 0 missing
MWC01	numeric	45 unique values 0 missing
nBO	numeric	45 unique values 0 missing
SRW02	numeric	45 unique values 0 missing
SpAD_EA.ri.	numeric	1496 unique values 0 missing
S.107	numeric	3 unique values 0 missing
nCsp2	numeric	27 unique values 0 missing
ATS3i	numeric	866 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1580

Number of instances (rows) of the dataset.

NumberOfFeatures

142

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

141

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

ClassEntropy

Entropy of the target attribute values.

MeanNoiseToSignalRatio

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Dimensionality

0.09

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.5

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

EquivalentNumberOfAtts

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

MeanSkewnessOfNumericAtts

0.34

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

1.57

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

2.25

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

0.12

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.56

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

MaxKurtosisOfNumericAtts

43.11

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.56

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

79.43

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

1.66

Third quartile of kurtosis among attributes of the numeric type.

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.

PercentageOfNumericFeatures

99.3

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

5.54

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.07

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.7

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

6.27

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.79

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

81.59

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.09

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.37

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

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.46

First quartile of means among attributes of the numeric type.

StdvNominalAttDistinctValues

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

MeanKurtosisOfNumericAtts

1.75

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanMeansOfNumericAtts

5.27

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.47

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.29

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.24

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

Show all 62 properties