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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4077

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: CHEMBL4077 (TID: 12708), and it has 469 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	311 unique values 0 missing
molecule_id (row identifier)	nominal	469 unique values 0 missing
D.Dtr09	numeric	291 unique values 0 missing
nBM	numeric	51 unique values 0 missing
Uc	numeric	51 unique values 0 missing
CATS2D_06_AL	numeric	37 unique values 0 missing
P_VSA_LogP_7	numeric	96 unique values 0 missing
DLS_01	numeric	4 unique values 0 missing
DLS_03	numeric	6 unique values 0 missing
DLS_06	numeric	6 unique values 0 missing
DLS_cons	numeric	41 unique values 0 missing
DLS_07	numeric	3 unique values 0 missing
P_VSA_e_1	numeric	69 unique values 0 missing
P_VSA_m_1	numeric	69 unique values 0 missing
P_VSA_s_2	numeric	72 unique values 0 missing
P_VSA_v_1	numeric	69 unique values 0 missing
CATS2D_06_DP	numeric	5 unique values 0 missing
CATS2D_08_AP	numeric	10 unique values 0 missing
CATS2D_08_DP	numeric	9 unique values 0 missing
S3K	numeric	363 unique values 0 missing
CATS2D_02_AP	numeric	9 unique values 0 missing
Eig12_EA.dm.	numeric	47 unique values 0 missing
Eig13_EA.dm.	numeric	40 unique values 0 missing
H.049	numeric	4 unique values 0 missing
DLS_04	numeric	7 unique values 0 missing
CATS2D_07_DP	numeric	10 unique values 0 missing
nImidazoles	numeric	3 unique values 0 missing
CATS2D_08_AL	numeric	43 unique values 0 missing
Eig10_EA.dm.	numeric	56 unique values 0 missing
P_VSA_MR_5	numeric	248 unique values 0 missing
N.075	numeric	4 unique values 0 missing
NaaN	numeric	4 unique values 0 missing
VAR	numeric	219 unique values 0 missing
Eig14_EA.dm.	numeric	45 unique values 0 missing
CATS2D_00_DD	numeric	10 unique values 0 missing
CATS2D_00_DP	numeric	10 unique values 0 missing
CATS2D_00_PP	numeric	10 unique values 0 missing
NsNH2	numeric	10 unique values 0 missing
Eig15_EA.dm.	numeric	42 unique values 0 missing
SssNH	numeric	261 unique values 0 missing
P_VSA_LogP_5	numeric	148 unique values 0 missing
SRW09	numeric	32 unique values 0 missing
C.028	numeric	3 unique values 0 missing
CATS2D_08_DL	numeric	41 unique values 0 missing
SpMax7_Bh.m.	numeric	292 unique values 0 missing
C.042	numeric	3 unique values 0 missing
nRCONH2	numeric	4 unique values 0 missing
P_VSA_m_2	numeric	360 unique values 0 missing
SpMaxA_EA.ed.	numeric	174 unique values 0 missing
SpMax7_Bh.v.	numeric	313 unique values 0 missing
MATS1e	numeric	146 unique values 0 missing
P_VSA_e_3	numeric	109 unique values 0 missing
IC1	numeric	310 unique values 0 missing
SRW07	numeric	18 unique values 0 missing
SpMAD_EA.dm.	numeric	227 unique values 0 missing
P_VSA_i_4	numeric	117 unique values 0 missing
ATS1s	numeric	338 unique values 0 missing
N.073	numeric	4 unique values 0 missing
NaaNH	numeric	4 unique values 0 missing
AECC	numeric	351 unique values 0 missing
AAC	numeric	228 unique values 0 missing
IC0	numeric	228 unique values 0 missing
CENT	numeric	359 unique values 0 missing
HNar	numeric	140 unique values 0 missing
ATS7m	numeric	380 unique values 0 missing
MATS5s	numeric	224 unique values 0 missing
CIC1	numeric	336 unique values 0 missing
ATS3s	numeric	365 unique values 0 missing

Show all 68 features

62 properties

NumberOfInstances

469

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.

Quartile2KurtosisOfNumericAtts

1.46

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

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.

Quartile2MeansOfNumericAtts

2.4

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.

MeanSkewnessOfNumericAtts

1.29

Mean skewness among 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.

MeanStdDevOfNumericAtts

810.93

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.99

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.72

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.57

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.09

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

130.2

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

8.83

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

16686.31

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.53

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

13.28

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-3.52

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.

MaxNominalAttDistinctValues

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

MinStdDevOfNumericAtts

0.05

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

10.06

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.74

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

10.66

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

MaxStdDevOfNumericAtts

51371.27

Maximum standard deviation of attributes of the numeric type.

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.

MeanAttributeEntropy

Average entropy of the attributes.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanKurtosisOfNumericAtts

6.59

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.48

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

313.77

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.46

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

AutoCorrelation

-0.12

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among 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.

Show all 62 properties