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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1974

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: CHEMBL1974 (TID: 12670), and it has 1902 rows and 210 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.

212 features

pXC50 (target)	numeric	433 unique values 0 missing
molecule_id (row identifier)	nominal	1902 unique values 0 missing
Vindex	numeric	249 unique values 0 missing
DECC	numeric	967 unique values 0 missing
RDCHI	numeric	1092 unique values 0 missing
HVcpx	numeric	909 unique values 0 missing
CSI	numeric	878 unique values 0 missing
GMTI	numeric	1470 unique values 0 missing
ECC	numeric	559 unique values 0 missing
Eig12_EA.ed.	numeric	1037 unique values 0 missing
SM07_AEA.ri.	numeric	1037 unique values 0 missing
SMTI	numeric	1482 unique values 0 missing
Eig12_EA.bo.	numeric	916 unique values 0 missing
Eig12_AEA.bo.	numeric	851 unique values 0 missing
IDMT	numeric	1525 unique values 0 missing
Eig12_EA	numeric	869 unique values 0 missing
SM06_AEA.dm.	numeric	869 unique values 0 missing
Eig11_AEA.ri.	numeric	956 unique values 0 missing
Eig12_EA.ri.	numeric	1004 unique values 0 missing
Xu	numeric	1467 unique values 0 missing
MDDD	numeric	1458 unique values 0 missing
IDET	numeric	1521 unique values 0 missing
Eig13_AEA.ed.	numeric	845 unique values 0 missing
Eig12_AEA.ri.	numeric	1002 unique values 0 missing
Chi1_AEA.bo.	numeric	1244 unique values 0 missing
Chi1_AEA.dm.	numeric	1244 unique values 0 missing
Chi1_AEA.ed.	numeric	1244 unique values 0 missing
Chi1_AEA.ri.	numeric	1244 unique values 0 missing
Chi1_EA	numeric	1244 unique values 0 missing
Eig11_EA.ed.	numeric	1048 unique values 0 missing
SM06_AEA.ri.	numeric	1048 unique values 0 missing
Eig08_EA.ri.	numeric	903 unique values 0 missing
Eig10_EA.ed.	numeric	1115 unique values 0 missing
SM05_AEA.ri.	numeric	1115 unique values 0 missing
Eig08_AEA.ri.	numeric	907 unique values 0 missing
IVDM	numeric	407 unique values 0 missing
SpAD_EA.ri.	numeric	1785 unique values 0 missing
Eig08_EA	numeric	833 unique values 0 missing
SM02_AEA.dm.	numeric	833 unique values 0 missing
X1Mad	numeric	1624 unique values 0 missing
X1	numeric	1025 unique values 0 missing
CID	numeric	621 unique values 0 missing
Chi0_AEA.bo.	numeric	987 unique values 0 missing
Chi0_AEA.dm.	numeric	987 unique values 0 missing
Chi0_AEA.ed.	numeric	987 unique values 0 missing
Chi0_AEA.ri.	numeric	987 unique values 0 missing
Chi0_EA	numeric	987 unique values 0 missing
SpAD_AEA.bo.	numeric	1529 unique values 0 missing
Eig14_AEA.ri.	numeric	1078 unique values 0 missing
SpAD_AEA.ri.	numeric	1777 unique values 0 missing
X2	numeric	1359 unique values 0 missing
Eig13_AEA.dm.	numeric	962 unique values 0 missing
IDDM	numeric	441 unique values 0 missing
MPC01	numeric	48 unique values 0 missing
MWC01	numeric	48 unique values 0 missing
nBO	numeric	48 unique values 0 missing
SRW02	numeric	48 unique values 0 missing
Eig14_AEA.bo.	numeric	941 unique values 0 missing
Eig11_AEA.ed.	numeric	884 unique values 0 missing
piPC01	numeric	106 unique values 0 missing
SCBO	numeric	106 unique values 0 missing
Eig04_EA	numeric	734 unique values 0 missing
SM12_AEA.bo.	numeric	734 unique values 0 missing
SM02_EA.ri.	numeric	784 unique values 0 missing
Eta_beta	numeric	169 unique values 0 missing
Yindex	numeric	581 unique values 0 missing
ON1	numeric	318 unique values 0 missing
SpAD_EA.bo.	numeric	1538 unique values 0 missing
IDM	numeric	1091 unique values 0 missing
X0	numeric	542 unique values 0 missing
Eig13_AEA.bo.	numeric	906 unique values 0 missing
ATS2v	numeric	796 unique values 0 missing
S0K	numeric	333 unique values 0 missing
Eig05_EA.ri.	numeric	869 unique values 0 missing
Eig07_AEA.dm.	numeric	918 unique values 0 missing
Eig15_AEA.bo.	numeric	932 unique values 0 missing
X0sol	numeric	790 unique values 0 missing
C.041	numeric	5 unique values 0 missing
Eig05_AEA.ri.	numeric	868 unique values 0 missing
Psi_e_0	numeric	1527 unique values 0 missing
Eta_FL	numeric	1512 unique values 0 missing
nC	numeric	34 unique values 0 missing
SpMax6_Bh.p.	numeric	679 unique values 0 missing
ATS1s	numeric	771 unique values 0 missing
X3	numeric	1380 unique values 0 missing
Xindex	numeric	316 unique values 0 missing
Eig12_AEA.dm.	numeric	929 unique values 0 missing
HDcpx	numeric	286 unique values 0 missing
Eig04_EA.ri.	numeric	810 unique values 0 missing
Eig15_AEA.ed.	numeric	866 unique values 0 missing
nCONN	numeric	3 unique values 0 missing
MSD	numeric	1346 unique values 0 missing
Eta_F	numeric	1812 unique values 0 missing
SpMax7_Bh.v.	numeric	730 unique values 0 missing
IDE	numeric	949 unique values 0 missing
TPSA.NO.	numeric	926 unique values 0 missing
AECC	numeric	1070 unique values 0 missing
GGI9	numeric	417 unique values 0 missing
X4sol	numeric	1395 unique values 0 missing
ZM2Kup	numeric	1736 unique values 0 missing
ATS2s	numeric	923 unique values 0 missing
ON0	numeric	177 unique values 0 missing
UNIP	numeric	248 unique values 0 missing
Uindex	numeric	1483 unique values 0 missing
X5sol	numeric	1358 unique values 0 missing
CATS2D_02_DD	numeric	5 unique values 0 missing
nCIC	numeric	9 unique values 0 missing
ATS2m	numeric	784 unique values 0 missing
CATS2D_04_DL	numeric	16 unique values 0 missing
N.072	numeric	5 unique values 0 missing
SM04_EA.ri.	numeric	821 unique values 0 missing
MPC03	numeric	87 unique values 0 missing
GGI1	numeric	27 unique values 0 missing
SpMax2_Bh.e.	numeric	335 unique values 0 missing
MPC10	numeric	338 unique values 0 missing
ZM1Mad	numeric	1670 unique values 0 missing
Psi_i_s	numeric	784 unique values 0 missing
Eig11_EA.ri.	numeric	949 unique values 0 missing
Chi1_EA.dm.	numeric	1466 unique values 0 missing
C.029	numeric	4 unique values 0 missing
CATS2D_08_DP	numeric	6 unique values 0 missing
ATSC6i	numeric	1173 unique values 0 missing
ATS8m	numeric	1136 unique values 0 missing
Eig11_EA	numeric	837 unique values 0 missing
SM05_AEA.dm.	numeric	837 unique values 0 missing
Eig07_AEA.ri.	numeric	889 unique values 0 missing
SsssN	numeric	498 unique values 0 missing
SpMax3_Bh.i.	numeric	510 unique values 0 missing
LPRS	numeric	1522 unique values 0 missing
Chi0_EA.ed.	numeric	1396 unique values 0 missing
Eig07_AEA.bo.	numeric	791 unique values 0 missing
NaasC	numeric	17 unique values 0 missing
nHAcc	numeric	18 unique values 0 missing
Eig07_EA.ri.	numeric	880 unique values 0 missing
ICR	numeric	714 unique values 0 missing
Eig07_EA	numeric	792 unique values 0 missing
SM15_AEA.bo.	numeric	792 unique values 0 missing
ATS6v	numeric	1062 unique values 0 missing
nHet	numeric	20 unique values 0 missing
TPSA.Tot.	numeric	975 unique values 0 missing
ATSC7i	numeric	1182 unique values 0 missing
SNar	numeric	225 unique values 0 missing
ATS1i	numeric	832 unique values 0 missing
X1MulPer	numeric	1571 unique values 0 missing
Xt	numeric	131 unique values 0 missing
SpMaxA_AEA.bo.	numeric	195 unique values 0 missing
X1Per	numeric	1575 unique values 0 missing
ATS1e	numeric	840 unique values 0 missing
X1Kup	numeric	1562 unique values 0 missing
SpMaxA_EA	numeric	143 unique values 0 missing
Hypnotic.80	numeric	2 unique values 0 missing
SpAD_EA	numeric	1491 unique values 0 missing
Eig12_AEA.ed.	numeric	856 unique values 0 missing
Chi1_EA.bo.	numeric	1436 unique values 0 missing
SpMaxA_AEA.ed.	numeric	256 unique values 0 missing
SpAD_AEA.dm.	numeric	1685 unique values 0 missing
ATSC2e	numeric	662 unique values 0 missing
SpMax3_Bh.v.	numeric	586 unique values 0 missing
CATS2D_02_DA	numeric	10 unique values 0 missing
TIC5	numeric	1154 unique values 0 missing
SpMaxA_AEA.ri.	numeric	174 unique values 0 missing
nBT	numeric	77 unique values 0 missing
Eig07_EA.ed.	numeric	1192 unique values 0 missing
SM02_AEA.ri.	numeric	1192 unique values 0 missing
SpMaxA_EA.ed.	numeric	383 unique values 0 missing
Si	numeric	1460 unique values 0 missing
ZM1V	numeric	250 unique values 0 missing
Se	numeric	1421 unique values 0 missing
Eig13_EA.ri.	numeric	1018 unique values 0 missing
SpMax5_Bh.i.	numeric	703 unique values 0 missing
ISIZ	numeric	74 unique values 0 missing
nAT	numeric	74 unique values 0 missing
Eig13_EA	numeric	888 unique values 0 missing
SM07_AEA.dm.	numeric	888 unique values 0 missing
TIC4	numeric	1179 unique values 0 missing
Chi1_EA.ri.	numeric	1713 unique values 0 missing
ATS5m	numeric	935 unique values 0 missing
SRW04	numeric	146 unique values 0 missing
MWC02	numeric	100 unique values 0 missing
ZM1	numeric	100 unique values 0 missing
Eig09_EA	numeric	827 unique values 0 missing
SM03_AEA.dm.	numeric	827 unique values 0 missing
Eig07_EA.bo.	numeric	852 unique values 0 missing
ATSC1i	numeric	736 unique values 0 missing
Psi_i_1	numeric	1637 unique values 0 missing
X1sol	numeric	1176 unique values 0 missing
SpMax5_Bh.v.	numeric	730 unique values 0 missing
Eig13_EA.ed.	numeric	1077 unique values 0 missing
SM08_AEA.ri.	numeric	1077 unique values 0 missing
TRS	numeric	38 unique values 0 missing
X2sol	numeric	1372 unique values 0 missing
H.050	numeric	12 unique values 0 missing
nHDon	numeric	12 unique values 0 missing
Eig10_AEA.ri.	numeric	967 unique values 0 missing
Eig09_AEA.ed.	numeric	938 unique values 0 missing
SpMaxA_EA.bo.	numeric	189 unique values 0 missing
NssNH	numeric	5 unique values 0 missing
TIC3	numeric	1300 unique values 0 missing
Eig10_EA.bo.	numeric	945 unique values 0 missing
SpAD_AEA.ed.	numeric	1500 unique values 0 missing
CATS2D_05_AL	numeric	19 unique values 0 missing
BBI	numeric	65 unique values 0 missing
MPC02	numeric	65 unique values 0 missing
SM02_EA	numeric	65 unique values 0 missing
BID	numeric	153 unique values 0 missing
Eig04_AEA.ed.	numeric	848 unique values 0 missing
nRNR2	numeric	4 unique values 0 missing
Eig09_EA.ri.	numeric	932 unique values 0 missing
Eig08_AEA.ed.	numeric	945 unique values 0 missing
Eig09_AEA.ri.	numeric	926 unique values 0 missing
Eig14_EA.bo.	numeric	1030 unique values 0 missing
CATS2D_08_DD	numeric	8 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1902

Number of instances (rows) of the dataset.

NumberOfFeatures

212

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

211

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

0.11

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

1.09

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

0.15

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.92

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

187.47

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

0.29

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.87

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.75

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

MaxKurtosisOfNumericAtts

118.14

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

22706.11

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

2.88

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

99.53

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

15.41

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.13

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.47

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

7.95

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.03

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.56

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

19554.44

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.54

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

1.45

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

4.62

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

252.98

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.68

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.01

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.39

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

Show all 62 properties