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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4306

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: CHEMBL4306 (TID: 10198), and it has 480 rows and 66 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.

68 features

pXC50 (target)	numeric	280 unique values 0 missing
molecule_id (row identifier)	nominal	480 unique values 0 missing
MPC08	numeric	171 unique values 0 missing
MPC09	numeric	185 unique values 0 missing
MPC10	numeric	192 unique values 0 missing
MPC07	numeric	153 unique values 0 missing
SpMax7_Bh.m.	numeric	242 unique values 0 missing
Eta_sh_y	numeric	209 unique values 0 missing
nArNHR	numeric	2 unique values 0 missing
Eig04_EA.ed.	numeric	272 unique values 0 missing
SM13_AEA.dm.	numeric	272 unique values 0 missing
Eig08_AEA.dm.	numeric	261 unique values 0 missing
Eig07_AEA.dm.	numeric	264 unique values 0 missing
C.035	numeric	3 unique values 0 missing
SdssC	numeric	339 unique values 0 missing
CATS2D_01_AA	numeric	5 unique values 0 missing
GATS1m	numeric	242 unique values 0 missing
Chi1_EA.dm.	numeric	351 unique values 0 missing
C.019	numeric	2 unique values 0 missing
Eig04_AEA.ed.	numeric	238 unique values 0 missing
SsCl	numeric	125 unique values 0 missing
P_VSA_MR_7	numeric	65 unique values 0 missing
nPyrazoles	numeric	2 unique values 0 missing
GATS2m	numeric	296 unique values 0 missing
C.017	numeric	3 unique values 0 missing
nR.Ct	numeric	3 unique values 0 missing
Chi0_EA.dm.	numeric	332 unique values 0 missing
JGI6	numeric	25 unique values 0 missing
MPC05	numeric	101 unique values 0 missing
PW3	numeric	69 unique values 0 missing
nR.Cs	numeric	4 unique values 0 missing
piPC10	numeric	311 unique values 0 missing
nCIC	numeric	5 unique values 0 missing
TRS	numeric	17 unique values 0 missing
Cl.089	numeric	4 unique values 0 missing
nCL	numeric	4 unique values 0 missing
NsCl	numeric	4 unique values 0 missing
P_VSA_e_4	numeric	4 unique values 0 missing
P_VSA_m_4	numeric	22 unique values 0 missing
P_VSA_LogP_8	numeric	12 unique values 0 missing
GATS3m	numeric	276 unique values 0 missing
Eig06_AEA.dm.	numeric	271 unique values 0 missing
MPC06	numeric	128 unique values 0 missing
Eta_betaS_A	numeric	90 unique values 0 missing
SaasN	numeric	124 unique values 0 missing
MPC04	numeric	74 unique values 0 missing
nCIR	numeric	7 unique values 0 missing
piPC08	numeric	320 unique values 0 missing
RBF	numeric	105 unique values 0 missing
LLS_02	numeric	5 unique values 0 missing
piPC09	numeric	311 unique values 0 missing
X5A	numeric	26 unique values 0 missing
NaasN	numeric	3 unique values 0 missing
IC2	numeric	346 unique values 0 missing
X2A	numeric	48 unique values 0 missing
piPC06	numeric	319 unique values 0 missing
Eig05_EA.ed.	numeric	299 unique values 0 missing
SM14_AEA.dm.	numeric	299 unique values 0 missing
GATS1p	numeric	259 unique values 0 missing
TPC	numeric	256 unique values 0 missing
nArX	numeric	5 unique values 0 missing
Eig04_AEA.dm.	numeric	255 unique values 0 missing
piPC07	numeric	308 unique values 0 missing
CATS2D_03_DL	numeric	12 unique values 0 missing
nCrs	numeric	8 unique values 0 missing
Wap	numeric	315 unique values 0 missing
Eig08_AEA.ed.	numeric	252 unique values 0 missing
N.073	numeric	3 unique values 0 missing

Show all 68 features

62 properties

NumberOfInstances

480

Number of instances (rows) of the dataset.

NumberOfFeatures

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

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

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

0.14

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

-0.22

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

3.06

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

330.1

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

-0.06

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.1

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.49

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

MaxKurtosisOfNumericAtts

5.58

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.02

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

26932.51

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

0.39

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

98.53

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

6.45

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.24

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.47

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

1.72

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

1.03

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

21896.93

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.64

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.26

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

0.47

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

0.03

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

407.37

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.41

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.44

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.31

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

Show all 62 properties