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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL233

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by unknown
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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: CHEMBL233 (TID: 129), and it has 4089 rows and 213 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.

215 features

pXC50 (target)	numeric	1631 unique values 0 missing
molecule_id (row identifier)	nominal	4089 unique values 0 missing
D.Dtr12	numeric	563 unique values 0 missing
nR12	numeric	4 unique values 0 missing
Eig01_EA.ed.	numeric	1297 unique values 0 missing
SM10_AEA.dm.	numeric	1297 unique values 0 missing
SpMax_EA.ed.	numeric	1297 unique values 0 missing
SpDiam_EA.ed.	numeric	1567 unique values 0 missing
Eig01_AEA.ed.	numeric	880 unique values 0 missing
SpMax_AEA.ed.	numeric	880 unique values 0 missing
Eig01_AEA.dm.	numeric	886 unique values 0 missing
SpMax_AEA.dm.	numeric	886 unique values 0 missing
SpDiam_AEA.dm.	numeric	885 unique values 0 missing
SpDiam_EA.ri.	numeric	864 unique values 0 missing
Eig01_EA.ri.	numeric	857 unique values 0 missing
SpMax_EA.ri.	numeric	857 unique values 0 missing
Eig01_AEA.ri.	numeric	831 unique values 0 missing
SpMax_AEA.ri.	numeric	831 unique values 0 missing
Eig01_EA	numeric	779 unique values 0 missing
SM09_AEA.bo.	numeric	779 unique values 0 missing
SpDiam_EA	numeric	779 unique values 0 missing
SpMax_EA	numeric	779 unique values 0 missing
D.Dtr03	numeric	310 unique values 0 missing
nR03	numeric	3 unique values 0 missing
SRW03	numeric	3 unique values 0 missing
SM11_EA.ed.	numeric	1912 unique values 0 missing
Eig01_EA.bo.	numeric	802 unique values 0 missing
SM11_AEA.ri.	numeric	802 unique values 0 missing
SpMax_EA.bo.	numeric	802 unique values 0 missing
SM12_EA.ed.	numeric	1920 unique values 0 missing
SM15_EA.ed.	numeric	1856 unique values 0 missing
SM14_EA.ed.	numeric	1865 unique values 0 missing
SpMin1_Bh.s.	numeric	532 unique values 0 missing
SM10_EA.ed.	numeric	1961 unique values 0 missing
SM09_EA.ed.	numeric	1950 unique values 0 missing
SpDiam_EA.bo.	numeric	822 unique values 0 missing
SM13_EA.ed.	numeric	1897 unique values 0 missing
SpMin1_Bh.m.	numeric	263 unique values 0 missing
Eig01_AEA.bo.	numeric	782 unique values 0 missing
SpMax_AEA.bo.	numeric	782 unique values 0 missing
SM09_EA.dm.	numeric	533 unique values 0 missing
SpMin1_Bh.i.	numeric	259 unique values 0 missing
SpMin1_Bh.e.	numeric	248 unique values 0 missing
SpDiam_AEA.ed.	numeric	1282 unique values 0 missing
SM08_EA.ed.	numeric	1946 unique values 0 missing
SpDiam_AEA.bo.	numeric	850 unique values 0 missing
SM10_EA.ri.	numeric	2042 unique values 0 missing
SM15_EA.ri.	numeric	2256 unique values 0 missing
SM08_EA.ri.	numeric	1882 unique values 0 missing
SM14_EA.ri.	numeric	2262 unique values 0 missing
ATSC5v	numeric	3504 unique values 0 missing
SM09_EA.ri.	numeric	1981 unique values 0 missing
SpMin1_Bh.v.	numeric	234 unique values 0 missing
Eig02_AEA.ed.	numeric	1014 unique values 0 missing
SM13_EA.ri.	numeric	2202 unique values 0 missing
SM15_EA	numeric	1948 unique values 0 missing
SM12_EA.ri.	numeric	2137 unique values 0 missing
ATSC4v	numeric	3422 unique values 0 missing
SM03_EA.ri.	numeric	1155 unique values 0 missing
SM11_EA.ri.	numeric	2083 unique values 0 missing
nR08	numeric	6 unique values 0 missing
SM14_EA	numeric	1945 unique values 0 missing
nCs	numeric	36 unique values 0 missing
ATSC4m	numeric	3563 unique values 0 missing
SM10_EA.dm.	numeric	896 unique values 0 missing
SpDiam_AEA.ri.	numeric	975 unique values 0 missing
ATSC4p	numeric	3346 unique values 0 missing
SM15_AEA.ed.	numeric	1890 unique values 0 missing
SpMin5_Bh.s.	numeric	764 unique values 0 missing
ATS5i	numeric	1380 unique values 0 missing
ATSC3v	numeric	3292 unique values 0 missing
ATSC6p	numeric	3400 unique values 0 missing
SM15_EA.dm.	numeric	478 unique values 0 missing
ATSC1v	numeric	2539 unique values 0 missing
ATS4i	numeric	1288 unique values 0 missing
SM14_EA.dm.	numeric	806 unique values 0 missing
ATSC5p	numeric	3429 unique values 0 missing
SM06_EA.ri.	numeric	1619 unique values 0 missing
SM07_EA.ri.	numeric	1817 unique values 0 missing
Si	numeric	2478 unique values 0 missing
CIC0	numeric	1281 unique values 0 missing
ATS4p	numeric	1302 unique values 0 missing
ATS4e	numeric	1297 unique values 0 missing
SM09_AEA.ed.	numeric	1714 unique values 0 missing
ATS5e	numeric	1384 unique values 0 missing
SpMin6_Bh.s.	numeric	805 unique values 0 missing
SM07_EA.ed.	numeric	1934 unique values 0 missing
SM13_EA	numeric	1904 unique values 0 missing
nCrs	numeric	22 unique values 0 missing
SM11_EA	numeric	1836 unique values 0 missing
SM13_AEA.ed.	numeric	1873 unique values 0 missing
X5v	numeric	2717 unique values 0 missing
ATSC3m	numeric	3409 unique values 0 missing
ATS2p	numeric	1070 unique values 0 missing
SM07_EA.dm.	numeric	555 unique values 0 missing
C.002	numeric	28 unique values 0 missing
X1A	numeric	93 unique values 0 missing
SM14_AEA.ed.	numeric	1875 unique values 0 missing
ATSC3p	numeric	3185 unique values 0 missing
SM12_EA	numeric	1890 unique values 0 missing
ATSC4i	numeric	1897 unique values 0 missing
ATS5v	numeric	1386 unique values 0 missing
ATSC1p	numeric	2408 unique values 0 missing
SM08_AEA.ed.	numeric	1681 unique values 0 missing
SM06_AEA.ed.	numeric	1447 unique values 0 missing
SM09_EA	numeric	1715 unique values 0 missing
Eta_C_A	numeric	901 unique values 0 missing
SM07_AEA.ed.	numeric	1554 unique values 0 missing
SM03_EA.ed.	numeric	946 unique values 0 missing
MWC10	numeric	1479 unique values 0 missing
Eig02_EA.ed.	numeric	1585 unique values 0 missing
SM11_AEA.dm.	numeric	1585 unique values 0 missing
SM04_EA.ed.	numeric	1626 unique values 0 missing
SM12_AEA.ed.	numeric	1865 unique values 0 missing
SM11_AEA.ed.	numeric	1848 unique values 0 missing
SM08_EA	numeric	1624 unique values 0 missing
ATSC2v	numeric	2988 unique values 0 missing
SM10_EA	numeric	1765 unique values 0 missing
SM05_EA.ri.	numeric	1558 unique values 0 missing
SM07_EA	numeric	1182 unique values 0 missing
SM10_AEA.ed.	numeric	1803 unique values 0 missing
TWC	numeric	1432 unique values 0 missing
ATSC6i	numeric	2032 unique values 0 missing
ATSC5i	numeric	2029 unique values 0 missing
SM12_EA.dm.	numeric	858 unique values 0 missing
SpDiam_EA.dm.	numeric	327 unique values 0 missing
SM05_EA.ed.	numeric	1798 unique values 0 missing
ATS3p	numeric	1182 unique values 0 missing
SM05_EA.dm.	numeric	498 unique values 0 missing
Se	numeric	2380 unique values 0 missing
SM06_EA.ed.	numeric	1877 unique values 0 missing
MWC09	numeric	1422 unique values 0 missing
ATS4v	numeric	1303 unique values 0 missing
SpMin1_Bh.p.	numeric	229 unique values 0 missing
ATS3v	numeric	1179 unique values 0 missing
ATS2v	numeric	1077 unique values 0 missing
ATS3i	numeric	1198 unique values 0 missing
SM05_AEA.ed.	numeric	1406 unique values 0 missing
SM11_EA.dm.	numeric	510 unique values 0 missing
SRW10	numeric	1297 unique values 0 missing
SM06_EA	numeric	1375 unique values 0 missing
Eig10_EA.ri.	numeric	1314 unique values 0 missing
TRS	numeric	58 unique values 0 missing
ATS7i	numeric	1541 unique values 0 missing
ATS3e	numeric	1196 unique values 0 missing
SM06_EA.dm.	numeric	1073 unique values 0 missing
MPC07	numeric	490 unique values 0 missing
SpMin4_Bh.s.	numeric	649 unique values 0 missing
ATSC6v	numeric	3531 unique values 0 missing
P_VSA_MR_2	numeric	635 unique values 0 missing
SpMax1_Bh.v.	numeric	333 unique values 0 missing
ATS6i	numeric	1457 unique values 0 missing
nCrq	numeric	5 unique values 0 missing
SM04_EA.ri.	numeric	1327 unique values 0 missing
ATS5p	numeric	1374 unique values 0 missing
MPC08	numeric	584 unique values 0 missing
Qindex	numeric	66 unique values 0 missing
SpMin3_Bh.s.	numeric	560 unique values 0 missing
ATSC2p	numeric	2828 unique values 0 missing
ATS6p	numeric	1443 unique values 0 missing
MPC06	numeric	383 unique values 0 missing
SpMAD_EA.ri.	numeric	275 unique values 0 missing
MPC09	numeric	665 unique values 0 missing
MWC08	numeric	1369 unique values 0 missing
SM05_EA	numeric	248 unique values 0 missing
Hy	numeric	921 unique values 0 missing
ATS2e	numeric	1100 unique values 0 missing
MPC05	numeric	301 unique values 0 missing
SM08_EA.dm.	numeric	1026 unique values 0 missing
GGI2	numeric	129 unique values 0 missing
ATSC3i	numeric	1667 unique values 0 missing
SM13_EA.dm.	numeric	489 unique values 0 missing
SRW09	numeric	178 unique values 0 missing
ATSC5m	numeric	3601 unique values 0 missing
ATS7e	numeric	1557 unique values 0 missing
MWC07	numeric	1322 unique values 0 missing
X1MulPer	numeric	2861 unique values 0 missing
SRW06	numeric	817 unique values 0 missing
ATS6e	numeric	1453 unique values 0 missing
SpMax3_Bh.i.	numeric	483 unique values 0 missing
SRW05	numeric	12 unique values 0 missing
C.003	numeric	8 unique values 0 missing
nCIC	numeric	14 unique values 0 missing
nCsp3	numeric	48 unique values 0 missing
SpMin2_Bh.s.	numeric	520 unique values 0 missing
Eig04_AEA.ed.	numeric	1183 unique values 0 missing
CATS2D_03_LL	numeric	50 unique values 0 missing
SpMin8_Bh.s.	numeric	869 unique values 0 missing
GGI4	numeric	1436 unique values 0 missing
P_VSA_e_1	numeric	92 unique values 0 missing
P_VSA_m_1	numeric	91 unique values 0 missing
P_VSA_v_1	numeric	91 unique values 0 missing
nR10	numeric	7 unique values 0 missing
X1Kup	numeric	2895 unique values 0 missing
SM02_EA.ed.	numeric	789 unique values 0 missing
nCt	numeric	9 unique values 0 missing
SM02_EA.ri.	numeric	1121 unique values 0 missing
SM02_AEA.ed.	numeric	382 unique values 0 missing
SpMax1_Bh.p.	numeric	336 unique values 0 missing
H.052	numeric	34 unique values 0 missing
P_VSA_p_1	numeric	170 unique values 0 missing
SM04_AEA.ed.	numeric	1282 unique values 0 missing
X1Per	numeric	2806 unique values 0 missing
X4v	numeric	2816 unique values 0 missing
Eig02_EA.ri.	numeric	838 unique values 0 missing
X3v	numeric	2922 unique values 0 missing
BIC0	numeric	199 unique values 0 missing
TPC	numeric	1729 unique values 0 missing
Eig02_EA	numeric	816 unique values 0 missing
SM10_AEA.bo.	numeric	816 unique values 0 missing
RFD	numeric	124 unique values 0 missing
nBT	numeric	165 unique values 0 missing
MPC10	numeric	725 unique values 0 missing
SpMax1_Bh.e.	numeric	311 unique values 0 missing
P_VSA_LogP_7	numeric	213 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

4089

Number of instances (rows) of the dataset.

NumberOfFeatures

215

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

214

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile1MutualInformation

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

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

99.53

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

0.47

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-0.31

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

4.1

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.

Quartile1SkewnessOfNumericAtts

0.08

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.35

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

1.11

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

Quartile2MeansOfNumericAtts

5.68

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

Quartile2MutualInformation

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

Quartile2SkewnessOfNumericAtts

0.24

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

Quartile2StdDevOfNumericAtts

0.77

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

3.93

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

13.72

Third quartile of means among attributes of the numeric type.

Quartile3MutualInformation

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

Quartile3SkewnessOfNumericAtts

1.25

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.61

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

AutoCorrelation

-0.11

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

18.51

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.05

Number of attributes divided by the number of instances.

EquivalentNumberOfAtts

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

213.33

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

345.67

Maximum of means among attributes of the numeric type.

MaxMutualInformation

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

MaxNominalAttDistinctValues

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

MaxSkewnessOfNumericAtts

12.18

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

121.64

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

4.42

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

MeanMutualInformation

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

MeanNoiseToSignalRatio

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

MeanNominalAttDistinctValues

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

MeanSkewnessOfNumericAtts

0.75

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

5.77

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.55