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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL225

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL225 (TID: 108), and it has 2869 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	1187 unique values 0 missing
molecule_id (row identifier)	nominal	2869 unique values 0 missing
nCONN	numeric	3 unique values 0 missing
SM07_EA.dm.	numeric	206 unique values 0 missing
SM09_EA.dm.	numeric	192 unique values 0 missing
SM05_EA.dm.	numeric	198 unique values 0 missing
nCb.	numeric	12 unique values 0 missing
PCD	numeric	1363 unique values 0 missing
GATS1m	numeric	540 unique values 0 missing
GATS2m	numeric	571 unique values 0 missing
SM10_EA.dm.	numeric	390 unique values 0 missing
SM06_EA.dm.	numeric	518 unique values 0 missing
BIC3	numeric	201 unique values 0 missing
ATSC7e	numeric	921 unique values 0 missing
SM08_EA.dm.	numeric	458 unique values 0 missing
C.027	numeric	5 unique values 0 missing
SM02_EA.dm.	numeric	532 unique values 0 missing
C.026	numeric	9 unique values 0 missing
N.072	numeric	5 unique values 0 missing
Eig02_EA.dm.	numeric	127 unique values 0 missing
NssCH2	numeric	17 unique values 0 missing
MATS1m	numeric	267 unique values 0 missing
P_VSA_LogP_4	numeric	319 unique values 0 missing
JGI5	numeric	46 unique values 0 missing
SIC5	numeric	208 unique values 0 missing
SM15_EA.dm.	numeric	162 unique values 0 missing
SM12_EA.dm.	numeric	360 unique values 0 missing
P_VSA_LogP_5	numeric	1381 unique values 0 missing
P_VSA_LogP_8	numeric	30 unique values 0 missing
SM13_EA.dm.	numeric	166 unique values 0 missing
nCs	numeric	15 unique values 0 missing
GATS6s	numeric	1217 unique values 0 missing
SM14_EA.dm.	numeric	339 unique values 0 missing
nCbH	numeric	18 unique values 0 missing
ATSC6v	numeric	2535 unique values 0 missing
H.049	numeric	5 unique values 0 missing
Eta_sh_p	numeric	284 unique values 0 missing
NRS	numeric	6 unique values 0 missing
SpMax2_Bh.e.	numeric	473 unique values 0 missing
X.	numeric	94 unique values 0 missing
C.041	numeric	3 unique values 0 missing
CIC4	numeric	701 unique values 0 missing
SM11_EA.dm.	numeric	173 unique values 0 missing
CIC3	numeric	807 unique values 0 missing
ATS6i	numeric	1353 unique values 0 missing
SIC3	numeric	235 unique values 0 missing
CATS2D_05_DL	numeric	12 unique values 0 missing
SpMax2_Bh.i.	numeric	433 unique values 0 missing
SpDiam_AEA.dm.	numeric	803 unique values 0 missing
SssO	numeric	869 unique values 0 missing
MATS7i	numeric	616 unique values 0 missing
BIC5	numeric	178 unique values 0 missing
JGI4	numeric	54 unique values 0 missing
BIC2	numeric	262 unique values 0 missing
SpMin1_Bh.p.	numeric	239 unique values 0 missing
SM04_EA.dm.	numeric	578 unique values 0 missing
IC1	numeric	941 unique values 0 missing
SRW09	numeric	135 unique values 0 missing
IC2	numeric	1013 unique values 0 missing
ATSC6p	numeric	2480 unique values 0 missing
ATSC5v	numeric	2527 unique values 0 missing
Eig01_EA	numeric	592 unique values 0 missing
SM09_AEA.bo.	numeric	592 unique values 0 missing
SpDiam_EA	numeric	592 unique values 0 missing
SpMax_EA	numeric	592 unique values 0 missing
MATS2v	numeric	380 unique values 0 missing
SpMin4_Bh.s.	numeric	736 unique values 0 missing
GATS6e	numeric	1123 unique values 0 missing
nPyrazines	numeric	2 unique values 0 missing
MATS1e	numeric	367 unique values 0 missing
GATS2v	numeric	426 unique values 0 missing
MATS1v	numeric	202 unique values 0 missing
nArNR2	numeric	4 unique values 0 missing
piPC09	numeric	1457 unique values 0 missing
SIC2	numeric	283 unique values 0 missing
D.Dtr11	numeric	251 unique values 0 missing
BIC1	numeric	298 unique values 0 missing
SpAD_EA.dm.	numeric	607 unique values 0 missing
SpMin4_Bh.e.	numeric	729 unique values 0 missing
SIC4	numeric	215 unique values 0 missing
SpMax2_Bh.v.	numeric	559 unique values 0 missing
nR11	numeric	5 unique values 0 missing
SaasC	numeric	2260 unique values 0 missing
P_VSA_LogP_2	numeric	418 unique values 0 missing
H.047	numeric	33 unique values 0 missing
P_VSA_p_2	numeric	618 unique values 0 missing
ATS6e	numeric	1353 unique values 0 missing
SpMin1_Bh.v.	numeric	251 unique values 0 missing
SpMAD_AEA.ed.	numeric	224 unique values 0 missing
Eig05_EA.dm.	numeric	74 unique values 0 missing
HVcpx	numeric	1096 unique values 0 missing
D.Dtr10	numeric	543 unique values 0 missing
CATS2D_07_AA	numeric	9 unique values 0 missing
SpMin2_Bh.m.	numeric	343 unique values 0 missing
nCconj	numeric	8 unique values 0 missing
ATSC7v	numeric	2501 unique values 0 missing
SpMin4_Bh.m.	numeric	657 unique values 0 missing
RBN	numeric	17 unique values 0 missing
SM12_EA.ed.	numeric	1469 unique values 0 missing
SpMin5_Bh.m.	numeric	717 unique values 0 missing
nR06	numeric	8 unique values 0 missing
SM03_EA.dm.	numeric	96 unique values 0 missing
SpMin5_Bh.e.	numeric	794 unique values 0 missing
Eig01_EA.ed.	numeric	1029 unique values 0 missing
SM10_AEA.dm.	numeric	1029 unique values 0 missing
SpMax_EA.ed.	numeric	1029 unique values 0 missing
ATSC7s	numeric	2641 unique values 0 missing
PCR	numeric	404 unique values 0 missing
SpDiam_EA.bo.	numeric	780 unique values 0 missing
nArOR	numeric	5 unique values 0 missing
SRW07	numeric	34 unique values 0 missing
SIC1	numeric	325 unique values 0 missing
ATSC7p	numeric	2444 unique values 0 missing
MATS2p	numeric	409 unique values 0 missing
SsF	numeric	781 unique values 0 missing
NssO	numeric	7 unique values 0 missing
SpMax5_Bh.s.	numeric	1092 unique values 0 missing
ATS5p	numeric	1279 unique values 0 missing
SM11_EA.ed.	numeric	1469 unique values 0 missing
ATSC5p	numeric	2479 unique values 0 missing
C.006	numeric	12 unique values 0 missing
Eig01_AEA.ed.	numeric	711 unique values 0 missing
SpMax_AEA.ed.	numeric	711 unique values 0 missing
Eig02_EA.ed.	numeric	1267 unique values 0 missing
SM11_AEA.dm.	numeric	1267 unique values 0 missing
P_VSA_LogP_3	numeric	231 unique values 0 missing
SpMax6_Bh.v.	numeric	884 unique values 0 missing
SpMax2_Bh.p.	numeric	568 unique values 0 missing
SM15_EA.bo.	numeric	1490 unique values 0 missing
SM10_EA.ed.	numeric	1467 unique values 0 missing
BIC4	numeric	179 unique values 0 missing
SsssN	numeric	1457 unique values 0 missing
DECC	numeric	1034 unique values 0 missing
ATSC6m	numeric	2635 unique values 0 missing
Eta_B_A	numeric	37 unique values 0 missing
IVDE	numeric	386 unique values 0 missing
TPSA.NO.	numeric	623 unique values 0 missing
RBF	numeric	155 unique values 0 missing
SM09_EA.ed.	numeric	1431 unique values 0 missing
JGI8	numeric	28 unique values 0 missing
Eig01_AEA.dm.	numeric	796 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

2869

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.

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

99.29

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

0.71

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

0.21

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

0.82

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

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.17

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

0.91

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

Quartile2MeansOfNumericAtts

2.74

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

0.51

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

Quartile2StdDevOfNumericAtts

0.65

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

3.55

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

6.24

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

1.45

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.65

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

AutoCorrelation

-0.1

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

6.78

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

473.89

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

69.17

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

14.85

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

60.35

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

15.39

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

1.05

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

3.92

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-0.95