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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5406

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: CHEMBL5406 (TID: 101181), and it has 71 rows and 62 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.

64 features

pXC50 (target)	numeric	54 unique values 0 missing
molecule_id (row identifier)	nominal	71 unique values 0 missing
C.003	numeric	2 unique values 0 missing
Eig01_EA.dm.	numeric	12 unique values 0 missing
Eig04_AEA.bo.	numeric	51 unique values 0 missing
GMTIV	numeric	67 unique values 0 missing
MATS1s	numeric	42 unique values 0 missing
MATS4s	numeric	57 unique values 0 missing
nCrt	numeric	2 unique values 0 missing
SM05_EA.dm.	numeric	17 unique values 0 missing
SM07_EA.dm.	numeric	16 unique values 0 missing
SM09_EA.dm.	numeric	15 unique values 0 missing
SM10_EA.dm.	numeric	18 unique values 0 missing
SM11_EA.dm.	numeric	14 unique values 0 missing
SM12_EA.dm.	numeric	17 unique values 0 missing
SM13_EA.dm.	numeric	13 unique values 0 missing
SM14_EA.dm.	numeric	16 unique values 0 missing
SM15_EA.dm.	numeric	13 unique values 0 missing
SpDiam_EA.dm.	numeric	14 unique values 0 missing
SpMax_EA.dm.	numeric	12 unique values 0 missing
SsssCH	numeric	45 unique values 0 missing
ZM2Kup	numeric	62 unique values 0 missing
ZM2MulPer	numeric	68 unique values 0 missing
ZM2Per	numeric	67 unique values 0 missing
ZM2V	numeric	56 unique values 0 missing
AAC	numeric	49 unique values 0 missing
ATSC3s	numeric	68 unique values 0 missing
IC0	numeric	49 unique values 0 missing
nCt	numeric	2 unique values 0 missing
nDB	numeric	5 unique values 0 missing
NdssC	numeric	6 unique values 0 missing
Psi_e_A	numeric	52 unique values 0 missing
Psi_i_A	numeric	52 unique values 0 missing
Psi_i_s	numeric	54 unique values 0 missing
P_VSA_m_3	numeric	20 unique values 0 missing
P_VSA_s_6	numeric	31 unique values 0 missing
P_VSA_v_2	numeric	34 unique values 0 missing
PW5	numeric	20 unique values 0 missing
SAacc	numeric	33 unique values 0 missing
SpMax2_Bh.s.	numeric	21 unique values 0 missing
SpMax3_Bh.s.	numeric	19 unique values 0 missing
SpMax4_Bh.s.	numeric	35 unique values 0 missing
SpMax5_Bh.s.	numeric	44 unique values 0 missing
SpMax6_Bh.s.	numeric	35 unique values 0 missing
ZM1Kup	numeric	55 unique values 0 missing
ZM1MulPer	numeric	67 unique values 0 missing
ZM1Per	numeric	67 unique values 0 missing
ZM1V	numeric	48 unique values 0 missing
SssCH2	numeric	66 unique values 0 missing
MATS4e	numeric	54 unique values 0 missing
NaaNH	numeric	2 unique values 0 missing
SaaNH	numeric	11 unique values 0 missing
SM06_EA.dm.	numeric	22 unique values 0 missing
SpMAD_AEA.bo.	numeric	45 unique values 0 missing
SpMax1_Bh.i.	numeric	43 unique values 0 missing
ATSC1s	numeric	63 unique values 0 missing
ATSC8e	numeric	67 unique values 0 missing
Me	numeric	38 unique values 0 missing
nArOR	numeric	3 unique values 0 missing
SM08_EA.dm.	numeric	21 unique values 0 missing
nCIR	numeric	6 unique values 0 missing
N.067	numeric	2 unique values 0 missing
NdO	numeric	4 unique values 0 missing
nRNHR	numeric	2 unique values 0 missing

Show all 64 features

62 properties

NumberOfInstances

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.

MeanStdDevOfNumericAtts

454.25

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

0.4

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-1.84

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

1.41

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinMeansOfNumericAtts

-0.66

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

30.2

Maximum kurtosis among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

0.83

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

50799.06

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.44

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

27.84

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-1.77

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.56

Percentage of nominal 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.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.41

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

4.49

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-1.42

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

18.21

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

MaxStdDevOfNumericAtts

27039.22

Maximum 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

1.38

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

0.6

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

897.56

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.26

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.39

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

AutoCorrelation

0.19

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

-0.1

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

Dimensionality

0.9

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.53

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

5.08

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.

Show all 62 properties