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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4462

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: CHEMBL4462 (TID: 100447), and it has 323 rows and 135 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.

137 features

pXC50 (target)	numeric	211 unique values 0 missing
molecule_id (row identifier)	nominal	323 unique values 0 missing
N.071	numeric	2 unique values 0 missing
CATS2D_06_AP	numeric	4 unique values 0 missing
SaaS	numeric	31 unique values 0 missing
nArNR2	numeric	2 unique values 0 missing
nThiophenes	numeric	3 unique values 0 missing
CATS2D_05_AP	numeric	2 unique values 0 missing
NaaS	numeric	3 unique values 0 missing
SsssN	numeric	91 unique values 0 missing
nArCONH2	numeric	2 unique values 0 missing
CATS2D_07_PL	numeric	3 unique values 0 missing
CATS2D_02_AP	numeric	3 unique values 0 missing
GATS6s	numeric	274 unique values 0 missing
C.030	numeric	2 unique values 0 missing
nPyrimidines	numeric	2 unique values 0 missing
CATS2D_06_AA	numeric	7 unique values 0 missing
C.029	numeric	2 unique values 0 missing
P_VSA_s_3	numeric	231 unique values 0 missing
Eta_L	numeric	279 unique values 0 missing
CATS2D_08_PL	numeric	4 unique values 0 missing
SpMin4_Bh.s.	numeric	215 unique values 0 missing
Eig01_EA.bo.	numeric	135 unique values 0 missing
SM11_AEA.ri.	numeric	135 unique values 0 missing
SpDiam_EA.bo.	numeric	141 unique values 0 missing
SpMax_EA.bo.	numeric	135 unique values 0 missing
S.107	numeric	3 unique values 0 missing
Eig04_EA.ed.	numeric	211 unique values 0 missing
SM13_AEA.dm.	numeric	211 unique values 0 missing
ATS3m	numeric	255 unique values 0 missing
SpMax4_Bh.m.	numeric	232 unique values 0 missing
CATS2D_03_PL	numeric	4 unique values 0 missing
N.075	numeric	5 unique values 0 missing
NaaN	numeric	4 unique values 0 missing
X2v	numeric	300 unique values 0 missing
Eig06_AEA.dm.	numeric	238 unique values 0 missing
CATS2D_06_DL	numeric	13 unique values 0 missing
CATS2D_00_DD	numeric	3 unique values 0 missing
CATS2D_00_DP	numeric	3 unique values 0 missing
CATS2D_00_PP	numeric	3 unique values 0 missing
NsNH2	numeric	3 unique values 0 missing
C.006	numeric	10 unique values 0 missing
GATS6e	numeric	278 unique values 0 missing
ZM1Mad	numeric	263 unique values 0 missing
SpMax4_Bh.v.	numeric	220 unique values 0 missing
Eta_C_A	numeric	251 unique values 0 missing
Eta_C	numeric	314 unique values 0 missing
SpMax7_Bh.m.	numeric	224 unique values 0 missing
ZM2Mad	numeric	276 unique values 0 missing
CATS2D_07_DL	numeric	13 unique values 0 missing
SpMax4_Bh.p.	numeric	219 unique values 0 missing
SaaN	numeric	67 unique values 0 missing
ATS5m	numeric	283 unique values 0 missing
nArNHR	numeric	3 unique values 0 missing
piPC10	numeric	230 unique values 0 missing
TPC	numeric	176 unique values 0 missing
X5A	numeric	37 unique values 0 missing
SpMax1_Bh.p.	numeric	167 unique values 0 missing
SpMin4_Bh.m.	numeric	193 unique values 0 missing
MATS2p	numeric	194 unique values 0 missing
ATSC6m	numeric	312 unique values 0 missing
ATSC3p	numeric	286 unique values 0 missing
Eig07_AEA.dm.	numeric	227 unique values 0 missing
X4v	numeric	302 unique values 0 missing
MATS1s	numeric	140 unique values 0 missing
IC2	numeric	254 unique values 0 missing
ATS4m	numeric	264 unique values 0 missing
nCrt	numeric	2 unique values 0 missing
Wap	numeric	209 unique values 0 missing
CATS2D_02_DL	numeric	12 unique values 0 missing
SpMin5_Bh.s.	numeric	195 unique values 0 missing
X4sol	numeric	254 unique values 0 missing
SpDiam_AEA.bo.	numeric	192 unique values 0 missing
MWC10	numeric	205 unique values 0 missing
Eig04_EA	numeric	200 unique values 0 missing
SM12_AEA.bo.	numeric	200 unique values 0 missing
X3v	numeric	303 unique values 0 missing
Hypnotic.80	numeric	2 unique values 0 missing
ATS2m	numeric	234 unique values 0 missing
ATSC3m	numeric	288 unique values 0 missing
MATS5i	numeric	211 unique values 0 missing
X4A	numeric	50 unique values 0 missing
SpMin4_Bh.e.	numeric	204 unique values 0 missing
Eig04_AEA.ed.	numeric	200 unique values 0 missing
X5v	numeric	303 unique values 0 missing
SpMax3_Bh.m.	numeric	208 unique values 0 missing
MATS1m	numeric	125 unique values 0 missing
ATS1m	numeric	230 unique values 0 missing
MPC07	numeric	122 unique values 0 missing
SssCH2	numeric	227 unique values 0 missing
SpDiam_AEA.ri.	numeric	191 unique values 0 missing
TWC	numeric	212 unique values 0 missing
MATS6s	numeric	206 unique values 0 missing
CATS2D_03_DL	numeric	13 unique values 0 missing
SsNH2	numeric	99 unique values 0 missing
SpMin4_Bh.i.	numeric	200 unique values 0 missing
SpMin1_Bh.s.	numeric	162 unique values 0 missing
SpMAD_AEA.dm.	numeric	146 unique values 0 missing
X3Av	numeric	61 unique values 0 missing
nN	numeric	10 unique values 0 missing
CATS2D_04_DD	numeric	4 unique values 0 missing
nCrs	numeric	9 unique values 0 missing
ATS3p	numeric	249 unique values 0 missing
ATSC7m	numeric	311 unique values 0 missing
MATS6e	numeric	232 unique values 0 missing
MPC06	numeric	116 unique values 0 missing
C.034	numeric	5 unique values 0 missing
ATS8m	numeric	284 unique values 0 missing
Eig06_AEA.ed.	numeric	177 unique values 0 missing
CATS2D_05_DL	numeric	12 unique values 0 missing
ATSC5p	numeric	309 unique values 0 missing
P_VSA_i_4	numeric	80 unique values 0 missing
SsssCH	numeric	132 unique values 0 missing
nCsp3	numeric	23 unique values 0 missing
GGI4	numeric	167 unique values 0 missing
MATS5e	numeric	223 unique values 0 missing
MATS4i	numeric	190 unique values 0 missing
SM12_EA.bo.	numeric	228 unique values 0 missing
X1v	numeric	280 unique values 0 missing
nCIR	numeric	14 unique values 0 missing
ATS2p	numeric	231 unique values 0 missing
MATS2i	numeric	205 unique values 0 missing
Eig01_AEA.bo.	numeric	150 unique values 0 missing
SpMax_AEA.bo.	numeric	150 unique values 0 missing
X3A	numeric	63 unique values 0 missing
CATS2D_04_PL	numeric	4 unique values 0 missing
ATSC4p	numeric	304 unique values 0 missing
SpMax1_Bh.m.	numeric	170 unique values 0 missing
SpMax6_Bh.m.	numeric	237 unique values 0 missing
SM15_EA.bo.	numeric	225 unique values 0 missing
D.Dtr09	numeric	70 unique values 0 missing
ATS2i	numeric	249 unique values 0 missing
GATS2s	numeric	185 unique values 0 missing
MPC10	numeric	138 unique values 0 missing
MW	numeric	253 unique values 0 missing
SpMax6_Bh.v.	numeric	206 unique values 0 missing
ON1V	numeric	253 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

323

Number of instances (rows) of the dataset.

NumberOfFeatures

137

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

136

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MaxSkewnessOfNumericAtts

12.4

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.95

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

388278.78

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.2

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.41

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

0.45

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

5.54

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

396.25

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.02

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.3

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

AutoCorrelation

0.52

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

2.27

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

Dimensionality

0.42

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

1.03

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

2.64

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

2859.26

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

0.77

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.47

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.54

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

MaxKurtosisOfNumericAtts

154.64

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.74

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

52524.93

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

4.84

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

99.27

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

4.57

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-3.37

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.73

Percentage of nominal attributes.

Quartile3MutualInformation

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

Show all 62 properties