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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1862

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL1862 (TID: 8), and it has 1739 rows and 142 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.

144 features

pXC50 (target)	numeric	514 unique values 0 missing
molecule_id (row identifier)	nominal	1739 unique values 0 missing
CMC.80	numeric	2 unique values 0 missing
nR.C.	numeric	3 unique values 0 missing
P_VSA_v_3	numeric	1503 unique values 0 missing
Neoplastic.80	numeric	2 unique values 0 missing
C.022	numeric	3 unique values 0 missing
NtsC	numeric	4 unique values 0 missing
Infective.80	numeric	2 unique values 0 missing
P_VSA_p_3	numeric	1506 unique values 0 missing
nCsp	numeric	4 unique values 0 missing
DLS_02	numeric	6 unique values 0 missing
SM06_EA.ed.	numeric	966 unique values 0 missing
AMR	numeric	1565 unique values 0 missing
SpMax3_Bh.m.	numeric	509 unique values 0 missing
SpMax4_Bh.i.	numeric	661 unique values 0 missing
C.006	numeric	10 unique values 0 missing
piID	numeric	1243 unique values 0 missing
SM09_AEA.ed.	numeric	924 unique values 0 missing
Eig08_EA	numeric	785 unique values 0 missing
SM02_AEA.dm.	numeric	785 unique values 0 missing
SpMin2_Bh.i.	numeric	325 unique values 0 missing
X4	numeric	1292 unique values 0 missing
SM14_AEA.ed.	numeric	1025 unique values 0 missing
SM12_EA	numeric	1025 unique values 0 missing
Hypertens.80	numeric	2 unique values 0 missing
P_VSA_e_1	numeric	73 unique values 0 missing
SM13_AEA.ed.	numeric	1023 unique values 0 missing
SM10_AEA.ed.	numeric	929 unique values 0 missing
SM11_AEA.ed.	numeric	979 unique values 0 missing
N.068	numeric	3 unique values 0 missing
P_VSA_m_1	numeric	48 unique values 0 missing
P_VSA_v_1	numeric	48 unique values 0 missing
SM13_EA	numeric	1025 unique values 0 missing
SM11_EA	numeric	959 unique values 0 missing
SM15_AEA.ed.	numeric	1050 unique values 0 missing
SM10_EA	numeric	931 unique values 0 missing
nRNR2	numeric	3 unique values 0 missing
SpMin2_Bh.e.	numeric	319 unique values 0 missing
SpAD_AEA.ri.	numeric	1646 unique values 0 missing
ZM2Mad	numeric	1608 unique values 0 missing
Eig08_AEA.bo.	numeric	796 unique values 0 missing
X3v	numeric	1421 unique values 0 missing
ATS2p	numeric	805 unique values 0 missing
SM09_EA	numeric	935 unique values 0 missing
Eig09_EA.bo.	numeric	881 unique values 0 missing
SM14_EA	numeric	1035 unique values 0 missing
Eig09_AEA.bo.	numeric	803 unique values 0 missing
Inflammat.80	numeric	2 unique values 0 missing
SpMax3_Bh.i.	numeric	461 unique values 0 missing
PCD	numeric	1135 unique values 0 missing
SM06_AEA.bo.	numeric	772 unique values 0 missing
GGI3	numeric	325 unique values 0 missing
Eig01_EA	numeric	468 unique values 0 missing
SM09_AEA.bo.	numeric	468 unique values 0 missing
SpDiam_EA	numeric	468 unique values 0 missing
SpMax_EA	numeric	468 unique values 0 missing
piPC03	numeric	665 unique values 0 missing
SssssC	numeric	236 unique values 0 missing
Eig04_EA	numeric	707 unique values 0 missing
SM12_AEA.bo.	numeric	707 unique values 0 missing
SM07_EA.ed.	numeric	1016 unique values 0 missing
SM08_EA.ed.	numeric	1038 unique values 0 missing
SRW10	numeric	786 unique values 0 missing
X2sol	numeric	1305 unique values 0 missing
Eig11_AEA.dm.	numeric	892 unique values 0 missing
SM15_EA	numeric	1041 unique values 0 missing
DECC	numeric	932 unique values 0 missing
MWC05	numeric	716 unique values 0 missing
SM04_EA.bo.	numeric	721 unique values 0 missing
D.Dtr06	numeric	1405 unique values 0 missing
ATS2m	numeric	810 unique values 0 missing
MAXDN	numeric	1148 unique values 0 missing
Eig15_EA.ed.	numeric	1036 unique values 0 missing
SM10_AEA.ri.	numeric	1036 unique values 0 missing
X0v	numeric	1428 unique values 0 missing
SM04_EA.ri.	numeric	845 unique values 0 missing
SM04_AEA.ed.	numeric	787 unique values 0 missing
H.047	numeric	31 unique values 0 missing
SpMin2_Bh.p.	numeric	261 unique values 0 missing
X1v	numeric	1487 unique values 0 missing
MPC09	numeric	320 unique values 0 missing
TPC	numeric	967 unique values 0 missing
SpMax4_Bh.p.	numeric	736 unique values 0 missing
ZM1Mad	numeric	1545 unique values 0 missing
nAB	numeric	26 unique values 0 missing
Eig09_AEA.ri.	numeric	884 unique values 0 missing
SPI	numeric	1330 unique values 0 missing
MPC10	numeric	346 unique values 0 missing
ATS3m	numeric	823 unique values 0 missing
SM07_AEA.bo.	numeric	781 unique values 0 missing
Eig09_EA	numeric	788 unique values 0 missing
SM03_AEA.dm.	numeric	788 unique values 0 missing
X0sol	numeric	806 unique values 0 missing
Eig08_AEA.ri.	numeric	873 unique values 0 missing
Eta_beta	numeric	194 unique values 0 missing
Eig14_AEA.bo.	numeric	883 unique values 0 missing
ALOGP	numeric	1364 unique values 0 missing
ALOGP2	numeric	1543 unique values 0 missing
GGI6	numeric	724 unique values 0 missing
SpMax4_Bh.e.	numeric	686 unique values 0 missing
ATS4m	numeric	888 unique values 0 missing
SAtot	numeric	1529 unique values 0 missing
Eig10_EA.bo.	numeric	883 unique values 0 missing
VvdwMG	numeric	1275 unique values 0 missing
Vx	numeric	1275 unique values 0 missing
SM09_EA.ed.	numeric	1071 unique values 0 missing
MATS5p	numeric	476 unique values 0 missing
ATS1m	numeric	757 unique values 0 missing
SpMax7_Bh.v.	numeric	683 unique values 0 missing
X5	numeric	1278 unique values 0 missing
StsC	numeric	192 unique values 0 missing
MATS5v	numeric	487 unique values 0 missing
IAC	numeric	1279 unique values 0 missing
TIC0	numeric	1279 unique values 0 missing
P_VSA_MR_1	numeric	132 unique values 0 missing
Eig10_AEA.ri.	numeric	913 unique values 0 missing
N.075	numeric	7 unique values 0 missing
NaaN	numeric	7 unique values 0 missing
Eta_C	numeric	1656 unique values 0 missing
SM05_AEA.ed.	numeric	802 unique values 0 missing
TRS	numeric	37 unique values 0 missing
XMOD	numeric	1571 unique values 0 missing
TWC	numeric	814 unique values 0 missing
ATSC1i	numeric	743 unique values 0 missing
SpMax5_Bh.m.	numeric	753 unique values 0 missing
SsF	numeric	463 unique values 0 missing
ZM2V	numeric	445 unique values 0 missing
MDDD	numeric	1357 unique values 0 missing
ZM2MulPer	numeric	1615 unique values 0 missing
SM11_EA.ri.	numeric	1048 unique values 0 missing
SpAD_AEA.ed.	numeric	1386 unique values 0 missing
Eig09_EA.ri.	numeric	871 unique values 0 missing
LPRS	numeric	1405 unique values 0 missing
SpMax4_Bh.m.	numeric	677 unique values 0 missing
X2	numeric	1282 unique values 0 missing
Eig08_EA.bo.	numeric	832 unique values 0 missing
Eig05_AEA.bo.	numeric	759 unique values 0 missing
Eig10_EA.ri.	numeric	901 unique values 0 missing
Eig08_EA.ri.	numeric	874 unique values 0 missing
Xu	numeric	1356 unique values 0 missing
Eig10_AEA.ed.	numeric	866 unique values 0 missing
SM04_AEA.bo.	numeric	725 unique values 0 missing
ZM2Per	numeric	1594 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1739

Number of instances (rows) of the dataset.

NumberOfFeatures

144

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

143

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

0.08

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

2.01

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

0.22

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

5.23

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

12.91

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

-0.23

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.99

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.57

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

MaxKurtosisOfNumericAtts

51.36

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.59

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

700.75

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

6.75

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

99.31

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

18.99

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.93

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.69

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

4.89

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.07

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.26

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

179.48

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.76

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

3.52

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

1.96

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

5.09

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

42.83

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.46

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.05

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.32

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

Show all 62 properties