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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1844

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: CHEMBL1844 (TID: 12840), and it has 1608 rows and 139 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.

141 features

pXC50 (target)	numeric	280 unique values 0 missing
molecule_id (row identifier)	nominal	1608 unique values 0 missing
Chi1_EA.dm.	numeric	1281 unique values 0 missing
NaasC	numeric	14 unique values 0 missing
SdO	numeric	1057 unique values 0 missing
CATS2D_08_DA	numeric	7 unique values 0 missing
LLS_01	numeric	7 unique values 0 missing
P_VSA_i_2	numeric	1398 unique values 0 missing
Eig04_EA	numeric	700 unique values 0 missing
SM12_AEA.bo.	numeric	700 unique values 0 missing
Eig04_AEA.ri.	numeric	773 unique values 0 missing
P_VSA_p_3	numeric	1400 unique values 0 missing
P_VSA_v_3	numeric	1400 unique values 0 missing
X2sol	numeric	1178 unique values 0 missing
ATS6m	numeric	938 unique values 0 missing
Eig04_EA.ri.	numeric	779 unique values 0 missing
Uindex	numeric	1266 unique values 0 missing
ATS7m	numeric	1005 unique values 0 missing
X1	numeric	892 unique values 0 missing
Eig09_EA.ri.	numeric	844 unique values 0 missing
SpAD_EA.dm.	numeric	562 unique values 0 missing
ATS4m	numeric	854 unique values 0 missing
Chi0_EA.ri.	numeric	1441 unique values 0 missing
SpMax7_Bh.e.	numeric	676 unique values 0 missing
SpMax7_Bh.i.	numeric	649 unique values 0 missing
Eig06_EA.bo.	numeric	824 unique values 0 missing
nHAcc	numeric	17 unique values 0 missing
ATS5m	numeric	886 unique values 0 missing
Qindex	numeric	37 unique values 0 missing
GGI1	numeric	26 unique values 0 missing
IVDM	numeric	361 unique values 0 missing
Eig05_EA.ed.	numeric	1059 unique values 0 missing
SM14_AEA.dm.	numeric	1059 unique values 0 missing
Eig15_AEA.bo.	numeric	820 unique values 0 missing
ATS3m	numeric	806 unique values 0 missing
Eig09_AEA.ri.	numeric	855 unique values 0 missing
nR06	numeric	7 unique values 0 missing
Eig08_AEA.ed.	numeric	866 unique values 0 missing
SpMin4_Bh.m.	numeric	576 unique values 0 missing
SpMax8_Bh.s.	numeric	874 unique values 0 missing
Eta_betaS	numeric	105 unique values 0 missing
Eig08_EA.ed.	numeric	1054 unique values 0 missing
SM03_AEA.ri.	numeric	1054 unique values 0 missing
SpMax5_Bh.m.	numeric	699 unique values 0 missing
Hypnotic.80	numeric	2 unique values 0 missing
SAacc	numeric	895 unique values 0 missing
TRS	numeric	36 unique values 0 missing
ZM2Mad	numeric	1514 unique values 0 missing
Eig04_EA.ed.	numeric	1052 unique values 0 missing
SM13_AEA.dm.	numeric	1052 unique values 0 missing
SM08_AEA.bo.	numeric	733 unique values 0 missing
Eig14_EA	numeric	812 unique values 0 missing
SM08_AEA.dm.	numeric	812 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
Eig14_EA.ri.	numeric	964 unique values 0 missing
MWC03	numeric	218 unique values 0 missing
ZM2	numeric	218 unique values 0 missing
Eig09_EA	numeric	736 unique values 0 missing
SM03_AEA.dm.	numeric	736 unique values 0 missing
MWC04	numeric	428 unique values 0 missing
SPI	numeric	1227 unique values 0 missing
SM07_EA	numeric	570 unique values 0 missing
SRW06	numeric	495 unique values 0 missing
Eig14_EA.ed.	numeric	943 unique values 0 missing
SM09_AEA.ri.	numeric	943 unique values 0 missing
ZM2V	numeric	419 unique values 0 missing
Eig02_EA.dm.	numeric	112 unique values 0 missing
Eig15_EA.ri.	numeric	988 unique values 0 missing
P_VSA_s_5	numeric	81 unique values 0 missing
ZM2Per	numeric	1511 unique values 0 missing
ATS2m	numeric	753 unique values 0 missing
Eig04_EA.dm.	numeric	64 unique values 0 missing
nCsp3	numeric	17 unique values 0 missing
ZM2MulPer	numeric	1529 unique values 0 missing
ATSC4s	numeric	1573 unique values 0 missing
Eig08_EA.bo.	numeric	825 unique values 0 missing
SpMax6_Bh.e.	numeric	668 unique values 0 missing
Eig15_AEA.ri.	numeric	982 unique values 0 missing
Eta_B	numeric	438 unique values 0 missing
Eig15_EA.ed.	numeric	968 unique values 0 missing
SM10_AEA.ri.	numeric	968 unique values 0 missing
Eig06_EA	numeric	763 unique values 0 missing
SM14_AEA.bo.	numeric	763 unique values 0 missing
SpMax7_Bh.m.	numeric	707 unique values 0 missing
SpMin8_Bh.s.	numeric	486 unique values 0 missing
Eig05_AEA.dm.	numeric	857 unique values 0 missing
SpMax5_Bh.v.	numeric	704 unique values 0 missing
nC	numeric	34 unique values 0 missing
ZM1Mad	numeric	1453 unique values 0 missing
Eig04_AEA.ed.	numeric	792 unique values 0 missing
X5sol	numeric	1185 unique values 0 missing
Eig09_AEA.dm.	numeric	881 unique values 0 missing
P_VSA_v_2	numeric	937 unique values 0 missing
SM08_EA	numeric	828 unique values 0 missing
Eig13_AEA.ed.	numeric	765 unique values 0 missing
SM07_AEA.ed.	numeric	827 unique values 0 missing
ZM2Kup	numeric	1484 unique values 0 missing
Eig08_AEA.dm.	numeric	869 unique values 0 missing
Eig13_EA.ri.	numeric	930 unique values 0 missing
AECC	numeric	938 unique values 0 missing
ATS3i	numeric	899 unique values 0 missing
GGI9	numeric	399 unique values 0 missing
P_VSA_MR_5	numeric	1148 unique values 0 missing
X0v	numeric	1350 unique values 0 missing
SpMin7_Bh.s.	numeric	531 unique values 0 missing
ZM1Kup	numeric	1415 unique values 0 missing
BAC	numeric	88 unique values 0 missing
Eig06_AEA.ri.	numeric	885 unique values 0 missing
Eig03_EA.dm.	numeric	87 unique values 0 missing
AMR	numeric	1471 unique values 0 missing
SM12_EA.dm.	numeric	329 unique values 0 missing
SM14_EA.dm.	numeric	299 unique values 0 missing
SpMax7_Bh.p.	numeric	649 unique values 0 missing
ON0	numeric	176 unique values 0 missing
SpMax3_Bh.s.	numeric	556 unique values 0 missing
Eta_alpha	numeric	725 unique values 0 missing
SM08_EA.dm.	numeric	437 unique values 0 missing
SM10_EA.dm.	numeric	358 unique values 0 missing
Eig06_AEA.bo.	numeric	747 unique values 0 missing
Eig05_EA	numeric	749 unique values 0 missing
SM13_AEA.bo.	numeric	749 unique values 0 missing
S1K	numeric	1048 unique values 0 missing
Eig04_AEA.bo.	numeric	680 unique values 0 missing
IDE	numeric	865 unique values 0 missing
ON1	numeric	306 unique values 0 missing
SAtot	numeric	1436 unique values 0 missing
ATSC8p	numeric	1470 unique values 0 missing
MW	numeric	1261 unique values 0 missing
piPC02	numeric	294 unique values 0 missing
SM02_EA.bo.	numeric	294 unique values 0 missing
S2K	numeric	1175 unique values 0 missing
SpMin6_Bh.e.	numeric	623 unique values 0 missing
ATSC4v	numeric	1505 unique values 0 missing
NdO	numeric	6 unique values 0 missing
O.058	numeric	6 unique values 0 missing
Eig06_EA.ed.	numeric	1106 unique values 0 missing
SM15_AEA.dm.	numeric	1106 unique values 0 missing
Chi0_EA.bo.	numeric	1164 unique values 0 missing
SpMax7_Bh.v.	numeric	671 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1608

Number of instances (rows) of the dataset.

NumberOfFeatures

141

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

140

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

70.86

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.68

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3KurtosisOfNumericAtts

2.05

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

669.91

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.

Quartile3MeansOfNumericAtts

13.49

Third quartile of means 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

99.29

Percentage of numeric attributes.

Quartile3MutualInformation

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

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.61

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.71

Percentage of nominal attributes.

Quartile3SkewnessOfNumericAtts

0.45

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

5.27

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.12

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3StdDevOfNumericAtts

4.13

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

MaxStdDevOfNumericAtts

156.92

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.

StdvNominalAttDistinctValues

Standard deviation of the number of distinct values among attributes of the nominal type.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

2.12

First quartile of means among attributes of the numeric type.

MeanKurtosisOfNumericAtts

2.68

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

39.56

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.87

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.04

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.36

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

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

0.09

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.83

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

-0.2

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.39

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

10.54

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation