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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL246

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: CHEMBL246 (TID: 226), and it has 1431 rows and 208 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.

210 features

pXC50 (target)	numeric	599 unique values 0 missing
molecule_id (row identifier)	nominal	1431 unique values 0 missing
Eig03_EA.bo.	numeric	382 unique values 0 missing
SM13_AEA.ri.	numeric	382 unique values 0 missing
GATS2e	numeric	534 unique values 0 missing
Eig12_AEA.bo.	numeric	440 unique values 0 missing
nCsp2	numeric	30 unique values 0 missing
CATS2D_03_DL	numeric	17 unique values 0 missing
Eig03_AEA.bo.	numeric	384 unique values 0 missing
nArCOOH	numeric	3 unique values 0 missing
MATS2s	numeric	396 unique values 0 missing
Eig12_EA.bo.	numeric	464 unique values 0 missing
SdssC	numeric	601 unique values 0 missing
CATS2D_06_LL	numeric	30 unique values 0 missing
Qindex	numeric	34 unique values 0 missing
MATS2e	numeric	451 unique values 0 missing
Eig12_EA.ed.	numeric	536 unique values 0 missing
SM07_AEA.ri.	numeric	536 unique values 0 missing
Eig12_AEA.ed.	numeric	463 unique values 0 missing
Eig13_AEA.ed.	numeric	456 unique values 0 missing
P_VSA_s_4	numeric	523 unique values 0 missing
GGI5	numeric	379 unique values 0 missing
Eig09_AEA.ed.	numeric	586 unique values 0 missing
SdO	numeric	1081 unique values 0 missing
Eig01_EA.ed.	numeric	393 unique values 0 missing
SM10_AEA.dm.	numeric	393 unique values 0 missing
SpMax_EA.ed.	numeric	393 unique values 0 missing
Eig01_AEA.ed.	numeric	327 unique values 0 missing
SpMax_AEA.ed.	numeric	327 unique values 0 missing
Ram	numeric	17 unique values 0 missing
SddssS	numeric	385 unique values 0 missing
Eig01_EA	numeric	328 unique values 0 missing
SM09_AEA.bo.	numeric	328 unique values 0 missing
SpDiam_EA	numeric	329 unique values 0 missing
SpMax_EA	numeric	328 unique values 0 missing
SpDiam_EA.ed.	numeric	484 unique values 0 missing
Eig13_EA.bo.	numeric	507 unique values 0 missing
P_VSA_p_3	numeric	1113 unique values 0 missing
P_VSA_v_3	numeric	1113 unique values 0 missing
P_VSA_e_2	numeric	1112 unique values 0 missing
SPI	numeric	985 unique values 0 missing
SM13_EA.bo.	numeric	779 unique values 0 missing
SRW08	numeric	610 unique values 0 missing
CATS2D_02_NL	numeric	4 unique values 0 missing
CATS2D_01_NL	numeric	3 unique values 0 missing
Eig03_EA	numeric	409 unique values 0 missing
SM11_AEA.bo.	numeric	409 unique values 0 missing
piID	numeric	888 unique values 0 missing
CATS2D_02_DA	numeric	7 unique values 0 missing
SpDiam_EA.bo.	numeric	303 unique values 0 missing
Eig01_EA.bo.	numeric	303 unique values 0 missing
SM11_AEA.ri.	numeric	303 unique values 0 missing
SpMax_EA.bo.	numeric	303 unique values 0 missing
SM14_EA.bo.	numeric	780 unique values 0 missing
piPC04	numeric	620 unique values 0 missing
CATS2D_05_LL	numeric	30 unique values 0 missing
piPC05	numeric	674 unique values 0 missing
ATS1m	numeric	607 unique values 0 missing
Eig13_AEA.bo.	numeric	475 unique values 0 missing
ZM1Mad	numeric	1158 unique values 0 missing
CATS2D_06_NL	numeric	6 unique values 0 missing
Eig02_AEA.bo.	numeric	354 unique values 0 missing
CATS2D_08_DL	numeric	12 unique values 0 missing
SM06_EA.ri.	numeric	805 unique values 0 missing
P_VSA_m_2	numeric	1126 unique values 0 missing
SpDiam_EA.dm.	numeric	134 unique values 0 missing
ATSC2s	numeric	1328 unique values 0 missing
SM15_EA.bo.	numeric	768 unique values 0 missing
CATS2D_07_LL	numeric	31 unique values 0 missing
SpMin3_Bh.m.	numeric	253 unique values 0 missing
Eta_betaP_A	numeric	293 unique values 0 missing
CATS2D_07_NL	numeric	5 unique values 0 missing
Eig03_AEA.ed.	numeric	455 unique values 0 missing
Eig01_AEA.dm.	numeric	306 unique values 0 missing
SpDiam_AEA.dm.	numeric	307 unique values 0 missing
SpMax_AEA.dm.	numeric	306 unique values 0 missing
PCD	numeric	823 unique values 0 missing
MPC07	numeric	180 unique values 0 missing
GGI8	numeric	354 unique values 0 missing
NaasC	numeric	11 unique values 0 missing
GGI3	numeric	204 unique values 0 missing
piPC10	numeric	887 unique values 0 missing
Eig08_AEA.dm.	numeric	692 unique values 0 missing
DLS_06	numeric	6 unique values 0 missing
C.025	numeric	8 unique values 0 missing
Eig14_AEA.ed.	numeric	482 unique values 0 missing
SpMin2_Bh.v.	numeric	145 unique values 0 missing
SpMax6_Bh.m.	numeric	566 unique values 0 missing
SM12_EA.bo.	numeric	784 unique values 0 missing
Eig14_AEA.dm.	numeric	545 unique values 0 missing
SpMax1_Bh.e.	numeric	241 unique values 0 missing
MPC06	numeric	153 unique values 0 missing
SpMin2_Bh.p.	numeric	135 unique values 0 missing
MPC08	numeric	208 unique values 0 missing
MATS7v	numeric	280 unique values 0 missing
CATS2D_01_DN	numeric	3 unique values 0 missing
nCar	numeric	28 unique values 0 missing
nBM	numeric	32 unique values 0 missing
Uc	numeric	32 unique values 0 missing
Eta_B	numeric	403 unique values 0 missing
Eig07_AEA.ri.	numeric	678 unique values 0 missing
SpMin3_Bh.s.	numeric	280 unique values 0 missing
JGI8	numeric	20 unique values 0 missing
SpMin8_Bh.v.	numeric	466 unique values 0 missing
ATSC8p	numeric	1302 unique values 0 missing
piPC09	numeric	861 unique values 0 missing
SM11_EA.bo.	numeric	809 unique values 0 missing
SM05_EA.ri.	numeric	762 unique values 0 missing
ZM1Kup	numeric	1117 unique values 0 missing
ATS4p	numeric	663 unique values 0 missing
ATS8p	numeric	757 unique values 0 missing
SpMin1_Bh.e.	numeric	170 unique values 0 missing
GGI1	numeric	25 unique values 0 missing
GGI6	numeric	489 unique values 0 missing
CATS2D_03_AN	numeric	4 unique values 0 missing
SM10_EA.dm.	numeric	267 unique values 0 missing
Eig02_AEA.dm.	numeric	434 unique values 0 missing
Eig10_EA	numeric	530 unique values 0 missing
SM04_AEA.dm.	numeric	530 unique values 0 missing
Hypertens.80	numeric	2 unique values 0 missing
AMR	numeric	1190 unique values 0 missing
Eig02_EA.bo.	numeric	339 unique values 0 missing
SM12_AEA.ri.	numeric	339 unique values 0 missing
GATS3s	numeric	513 unique values 0 missing
Eta_betaP	numeric	63 unique values 0 missing
ATSC3v	numeric	1209 unique values 0 missing
ATSC7p	numeric	1291 unique values 0 missing
SM10_EA.ed.	numeric	816 unique values 0 missing
nRNR2	numeric	3 unique values 0 missing
CATS2D_07_DD	numeric	4 unique values 0 missing
Eig04_AEA.bo.	numeric	459 unique values 0 missing
DLS_01	numeric	4 unique values 0 missing
CATS2D_04_DL	numeric	16 unique values 0 missing
Eig01_EA.dm.	numeric	120 unique values 0 missing
SpMax_EA.dm.	numeric	120 unique values 0 missing
X5v	numeric	1099 unique values 0 missing
SpMax5_Bh.v.	numeric	540 unique values 0 missing
SpMax2_Bh.i.	numeric	200 unique values 0 missing
GATS2s	numeric	423 unique values 0 missing
nN	numeric	10 unique values 0 missing
N.067	numeric	3 unique values 0 missing
nRNHR	numeric	3 unique values 0 missing
ATS1v	numeric	538 unique values 0 missing
P_VSA_e_3	numeric	154 unique values 0 missing
ALOGP	numeric	1076 unique values 0 missing
ALOGP2	numeric	1179 unique values 0 missing
MAXDN	numeric	776 unique values 0 missing
Eta_FL	numeric	1050 unique values 0 missing
piPC07	numeric	814 unique values 0 missing
SM10_EA.bo.	numeric	796 unique values 0 missing
Eig06_AEA.ri.	numeric	674 unique values 0 missing
SM07_EA.bo.	numeric	756 unique values 0 missing
SpMax1_Bh.v.	numeric	248 unique values 0 missing
SpMax3_Bh.v.	numeric	330 unique values 0 missing
SpMin3_Bh.p.	numeric	243 unique values 0 missing
ATS6v	numeric	700 unique values 0 missing
CATS2D_09_LL	numeric	29 unique values 0 missing
piPC08	numeric	843 unique values 0 missing
CATS2D_09_NL	numeric	5 unique values 0 missing
ATS5v	numeric	662 unique values 0 missing
piPC03	numeric	475 unique values 0 missing
SsOH	numeric	949 unique values 0 missing
X1A	numeric	58 unique values 0 missing
ATS6m	numeric	742 unique values 0 missing
SpMax5_Bh.p.	numeric	539 unique values 0 missing
SpMin1_Bh.i.	numeric	169 unique values 0 missing
CATS2D_08_NL	numeric	5 unique values 0 missing
ATS7p	numeric	745 unique values 0 missing
Eig07_EA.ri.	numeric	675 unique values 0 missing
MATS1s	numeric	194 unique values 0 missing
SM05_EA.bo.	numeric	621 unique values 0 missing
Sv	numeric	984 unique values 0 missing
Eig03_EA.ri.	numeric	443 unique values 0 missing
ATS7v	numeric	723 unique values 0 missing
ATS2v	numeric	559 unique values 0 missing
SM06_EA.dm.	numeric	332 unique values 0 missing
P_VSA_LogP_3	numeric	223 unique values 0 missing
SM12_EA.dm.	numeric	234 unique values 0 missing
SM14_EA.dm.	numeric	214 unique values 0 missing
Eig10_EA.bo.	numeric	543 unique values 0 missing
SM15_EA.ed.	numeric	772 unique values 0 missing
LLS_02	numeric	6 unique values 0 missing
ATSC5m	numeric	1343 unique values 0 missing
SM08_EA.dm.	numeric	301 unique values 0 missing
SaaCH	numeric	1310 unique values 0 missing
CATS2D_04_LL	numeric	29 unique values 0 missing
ATSC1s	numeric	1226 unique values 0 missing
SpMax1_Bh.s.	numeric	93 unique values 0 missing
TWC	numeric	663 unique values 0 missing
SpMax8_Bh.v.	numeric	491 unique values 0 missing
Eig02_AEA.ed.	numeric	358 unique values 0 missing
Eig08_AEA.ed.	numeric	635 unique values 0 missing
CATS2D_03_DD	numeric	4 unique values 0 missing
CATS2D_09_DL	numeric	11 unique values 0 missing
CATS2D_01_AN	numeric	3 unique values 0 missing
GGI7	numeric	400 unique values 0 missing
GGI2	numeric	34 unique values 0 missing
JGI7	numeric	18 unique values 0 missing
SpMax7_Bh.v.	numeric	519 unique values 0 missing
Neoplastic.80	numeric	2 unique values 0 missing
SM05_AEA.bo.	numeric	599 unique values 0 missing
C.024	numeric	21 unique values 0 missing
Eta_B_A	numeric	33 unique values 0 missing
Eig04_EA.ri.	numeric	547 unique values 0 missing
NaaCH	numeric	22 unique values 0 missing
Eig09_EA.ed.	numeric	707 unique values 0 missing
SM04_AEA.ri.	numeric	707 unique values 0 missing
IC5	numeric	551 unique values 0 missing
SpMax7_Bh.m.	numeric	550 unique values 0 missing
RDCHI	numeric	800 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1431

Number of instances (rows) of the dataset.

NumberOfFeatures

210

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

209

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MaxSkewnessOfNumericAtts

4.9

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.46

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

136.33

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.13

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.71

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

1.93

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

2.61

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

14.92

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.73

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.25

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

AutoCorrelation

-0.09

Average class difference between consecutive instances.

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.

ClassEntropy

Entropy of the target attribute values.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.86

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

Dimensionality

0.15

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

-0.09

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.97

Second quartile (Median) of means 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.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

3.57

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

-0.05

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.62

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.5

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

MaxKurtosisOfNumericAtts

37.36

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-1.93

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

532.88

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

3.35

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

99.52

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

7.87

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-3.93

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.48

Percentage of nominal attributes.

Quartile3MutualInformation

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

Show all 62 properties