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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL231

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL231 (TID: 127), and it has 1524 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	651 unique values 0 missing
molecule_id (row identifier)	nominal	1524 unique values 0 missing
nTriazoles	numeric	2 unique values 0 missing
SM14_EA.dm.	numeric	315 unique values 0 missing
SM12_EA.dm.	numeric	334 unique values 0 missing
C.043	numeric	4 unique values 0 missing
nOxazoles	numeric	3 unique values 0 missing
SM10_EA.dm.	numeric	351 unique values 0 missing
SM06_EA.dm.	numeric	432 unique values 0 missing
SpDiam_EA.bo.	numeric	425 unique values 0 missing
JGI8	numeric	23 unique values 0 missing
Eig01_EA.ed.	numeric	557 unique values 0 missing
SM10_AEA.dm.	numeric	557 unique values 0 missing
SpMax_EA.ed.	numeric	557 unique values 0 missing
Eig01_AEA.ed.	numeric	439 unique values 0 missing
SpMax_AEA.ed.	numeric	439 unique values 0 missing
SpDiam_EA.dm.	numeric	151 unique values 0 missing
nRCOOH	numeric	2 unique values 0 missing
CATS2D_01_DN	numeric	3 unique values 0 missing
P_VSA_s_4	numeric	604 unique values 0 missing
Eig01_EA.bo.	numeric	421 unique values 0 missing
SM11_AEA.ri.	numeric	421 unique values 0 missing
SpMax_EA.bo.	numeric	421 unique values 0 missing
MPC10	numeric	332 unique values 0 missing
CATS2D_01_AN	numeric	3 unique values 0 missing
SM09_EA.dm.	numeric	177 unique values 0 missing
SM11_EA.dm.	numeric	167 unique values 0 missing
O.057	numeric	3 unique values 0 missing
SM05_EA.dm.	numeric	173 unique values 0 missing
nN	numeric	10 unique values 0 missing
PCD	numeric	897 unique values 0 missing
Eig02_AEA.bo.	numeric	449 unique values 0 missing
SRW09	numeric	122 unique values 0 missing
Eig01_EA.dm.	numeric	128 unique values 0 missing
SpMax_EA.dm.	numeric	128 unique values 0 missing
nROH	numeric	5 unique values 0 missing
SM07_EA.dm.	numeric	188 unique values 0 missing
CATS2D_02_NL	numeric	4 unique values 0 missing
SM15_EA.dm.	numeric	158 unique values 0 missing
SM15_EA.bo.	numeric	869 unique values 0 missing
SM04_EA.dm.	numeric	451 unique values 0 missing
C.044	numeric	3 unique values 0 missing
Eig03_AEA.ed.	numeric	560 unique values 0 missing
SM08_EA.dm.	numeric	394 unique values 0 missing
NaaCH	numeric	19 unique values 0 missing
MATS8e	numeric	457 unique values 0 missing
NsOH	numeric	5 unique values 0 missing
SsOH	numeric	279 unique values 0 missing
Eig01_AEA.dm.	numeric	497 unique values 0 missing
SpMax_AEA.dm.	numeric	497 unique values 0 missing
SM13_EA.dm.	numeric	161 unique values 0 missing
SpDiam_EA.ed.	numeric	656 unique values 0 missing
SpMin1_Bh.s.	numeric	297 unique values 0 missing
CATS2D_09_NL	numeric	5 unique values 0 missing
CATS2D_02_DL	numeric	9 unique values 0 missing
Eig02_EA.bo.	numeric	435 unique values 0 missing
SM12_AEA.ri.	numeric	435 unique values 0 missing
piID	numeric	973 unique values 0 missing
P_VSA_MR_7	numeric	98 unique values 0 missing
Mi	numeric	62 unique values 0 missing
SpDiam_EA	numeric	446 unique values 0 missing
Eig01_EA	numeric	438 unique values 0 missing
SM09_AEA.bo.	numeric	438 unique values 0 missing
SpMax_EA	numeric	438 unique values 0 missing
SM11_EA.bo.	numeric	889 unique values 0 missing
JGI4	numeric	55 unique values 0 missing
SpMax1_Bh.s.	numeric	281 unique values 0 missing
SM12_EA.bo.	numeric	881 unique values 0 missing
Cl.089	numeric	4 unique values 0 missing
P_VSA_LogP_8	numeric	13 unique values 0 missing
SpMin7_Bh.s.	numeric	507 unique values 0 missing
SpMin8_Bh.i.	numeric	505 unique values 0 missing
SpAD_EA.dm.	numeric	473 unique values 0 missing
Eig04_AEA.ed.	numeric	595 unique values 0 missing
C.024	numeric	18 unique values 0 missing
Eig04_EA.ed.	numeric	748 unique values 0 missing
SM13_AEA.dm.	numeric	748 unique values 0 missing
SM08_EA.bo.	numeric	850 unique values 0 missing
MATS3v	numeric	284 unique values 0 missing
Eig02_EA.ri.	numeric	547 unique values 0 missing
Eig10_EA.bo.	numeric	639 unique values 0 missing
Eig03_AEA.ri.	numeric	611 unique values 0 missing
P_VSA_MR_8	numeric	14 unique values 0 missing
P_VSA_i_1	numeric	16 unique values 0 missing
RCI	numeric	67 unique values 0 missing
SM03_EA.dm.	numeric	85 unique values 0 missing
nBnz	numeric	6 unique values 0 missing
Eig03_EA	numeric	532 unique values 0 missing
SM11_AEA.bo.	numeric	532 unique values 0 missing
GATS1p	numeric	472 unique values 0 missing
SaaO	numeric	149 unique values 0 missing
X4A	numeric	73 unique values 0 missing
Eig06_AEA.ed.	numeric	669 unique values 0 missing
SpDiam_AEA.dm.	numeric	516 unique values 0 missing
SM10_EA.bo.	numeric	880 unique values 0 missing
nRSR	numeric	3 unique values 0 missing
SpMax2_Bh.s.	numeric	378 unique values 0 missing
Eig14_AEA.bo.	numeric	638 unique values 0 missing
P_VSA_e_3	numeric	185 unique values 0 missing
PW5	numeric	83 unique values 0 missing
NaaO	numeric	3 unique values 0 missing
TPSA.NO.	numeric	432 unique values 0 missing
NssS	numeric	3 unique values 0 missing
Eig05_EA.bo.	numeric	644 unique values 0 missing
SM15_AEA.ri.	numeric	644 unique values 0 missing
SaaN	numeric	595 unique values 0 missing
Eig10_AEA.bo.	numeric	624 unique values 0 missing
X2A	numeric	91 unique values 0 missing
TRS	numeric	36 unique values 0 missing
Rbrid	numeric	10 unique values 0 missing
D.Dtr03	numeric	53 unique values 0 missing
NssCH2	numeric	23 unique values 0 missing
CATS2D_02_DA	numeric	9 unique values 0 missing
SpMax8_Bh.p.	numeric	533 unique values 0 missing
piPC09	numeric	928 unique values 0 missing
Eig13_AEA.bo.	numeric	662 unique values 0 missing
Eta_betaP	numeric	64 unique values 0 missing
SdssC	numeric	698 unique values 0 missing
CATS2D_05_NL	numeric	5 unique values 0 missing
Eig02_AEA.ri.	numeric	533 unique values 0 missing
GATS2v	numeric	431 unique values 0 missing
SpMax7_Bh.v.	numeric	547 unique values 0 missing
Eig02_EA.ed.	numeric	606 unique values 0 missing
SM11_AEA.dm.	numeric	606 unique values 0 missing
DLS_01	numeric	4 unique values 0 missing
Eig03_EA.bo.	numeric	571 unique values 0 missing
SM13_AEA.ri.	numeric	571 unique values 0 missing
Eig02_EA.dm.	numeric	115 unique values 0 missing
SpMin5_Bh.e.	numeric	517 unique values 0 missing
SpMax7_Bh.e.	numeric	548 unique values 0 missing
SsNH2	numeric	137 unique values 0 missing
Vindex	numeric	234 unique values 0 missing
SpMin5_Bh.i.	numeric	545 unique values 0 missing
Eig03_EA.ed.	numeric	712 unique values 0 missing
SM12_AEA.dm.	numeric	712 unique values 0 missing
nR03	numeric	3 unique values 0 missing
SRW03	numeric	3 unique values 0 missing
Eig15_EA.ri.	numeric	852 unique values 0 missing
ATSC7p	numeric	1363 unique values 0 missing
SM14_EA.bo.	numeric	886 unique values 0 missing
BLTD48	numeric	401 unique values 0 missing
BLTA96	numeric	408 unique values 0 missing
BLTF96	numeric	367 unique values 0 missing
MLOGP	numeric	896 unique values 0 missing
MLOGP2	numeric	991 unique values 0 missing
Eta_F_A	numeric	514 unique values 0 missing
SM13_EA.bo.	numeric	885 unique values 0 missing
Eig04_EA.ri.	numeric	670 unique values 0 missing
GATS2p	numeric	472 unique values 0 missing
CATS2D_03_NL	numeric	6 unique values 0 missing
Eig11_AEA.bo.	numeric	629 unique values 0 missing
CATS2D_08_NL	numeric	5 unique values 0 missing
piPC06	numeric	830 unique values 0 missing
SpMin5_Bh.v.	numeric	471 unique values 0 missing
Hy	numeric	448 unique values 0 missing
SpMin7_Bh.e.	numeric	514 unique values 0 missing
SpMin5_Bh.m.	numeric	447 unique values 0 missing
Eig02_AEA.dm.	numeric	612 unique values 0 missing
Eig10_AEA.ed.	numeric	562 unique values 0 missing
SM10_EA.ed.	numeric	890 unique values 0 missing
SaaNH	numeric	133 unique values 0 missing
Eig06_EA.bo.	numeric	639 unique values 0 missing
MATS2s	numeric	438 unique values 0 missing
RFD	numeric	62 unique values 0 missing
SpMax5_Bh.v.	numeric	583 unique values 0 missing
SM11_EA.ed.	numeric	879 unique values 0 missing
piPC08	numeric	898 unique values 0 missing
MPC09	numeric	316 unique values 0 missing
SpMax2_Bh.v.	numeric	343 unique values 0 missing
SM09_EA.ed.	numeric	883 unique values 0 missing
SM15_EA.ed.	numeric	863 unique values 0 missing
Hypertens.80	numeric	2 unique values 0 missing
Eig02_EA	numeric	478 unique values 0 missing
SM10_AEA.bo.	numeric	478 unique values 0 missing
GATS7v	numeric	480 unique values 0 missing
ATSC6p	numeric	1363 unique values 0 missing
SpMax3_Bh.p.	numeric	412 unique values 0 missing
Eig10_EA	numeric	567 unique values 0 missing
SM04_AEA.dm.	numeric	567 unique values 0 missing
Eig15_AEA.ri.	numeric	862 unique values 0 missing
SsssN	numeric	942 unique values 0 missing
ATSC7v	numeric	1372 unique values 0 missing
SpDiam_AEA.ed.	numeric	618 unique values 0 missing
Eig11_EA.bo.	numeric	646 unique values 0 missing
N.066	numeric	3 unique values 0 missing
nRNH2	numeric	3 unique values 0 missing
Eig01_AEA.bo.	numeric	418 unique values 0 missing
SpMax_AEA.bo.	numeric	418 unique values 0 missing
SpMax3_Bh.v.	numeric	398 unique values 0 missing
SM13_EA.ed.	numeric	879 unique values 0 missing
ATS6p	numeric	849 unique values 0 missing
NaasC	numeric	12 unique values 0 missing
SM09_EA.bo.	numeric	865 unique values 0 missing
CATS2D_02_PL	numeric	5 unique values 0 missing
SsCl	numeric	249 unique values 0 missing
GATS6i	numeric	454 unique values 0 missing
nRCONR2	numeric	3 unique values 0 missing
SRW07	numeric	33 unique values 0 missing
SpMin3_Bh.i.	numeric	389 unique values 0 missing
P_VSA_p_2	numeric	421 unique values 0 missing
Eig06_EA.ed.	numeric	801 unique values 0 missing
SM15_AEA.dm.	numeric	801 unique values 0 missing
SpMax2_Bh.p.	numeric	347 unique values 0 missing
SpMax1_Bh.p.	numeric	313 unique values 0 missing
piPC03	numeric	585 unique values 0 missing
Eig07_AEA.bo.	numeric	617 unique values 0 missing
piPC10	numeric	924 unique values 0 missing
Eig07_EA.bo.	numeric	651 unique values 0 missing
ATSC6i	numeric	1010 unique values 0 missing
Infective.80	numeric	2 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1524

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.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.92

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

4.53

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

5.82

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.74

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.28

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

AutoCorrelation

0.05

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

2.05

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

Dimensionality

0.14

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.39

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.19

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.

MeanStdDevOfNumericAtts

2.26

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

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

MajorityClassPercentage

Percentage 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.

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-2

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.62

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

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

60.62

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-4.57

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

87.88

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

5.01

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

6.44

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.84

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.

MaxSkewnessOfNumericAtts

5.98

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

0.95

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

45.93

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.29

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.53

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

Show all 62 properties