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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3771

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: CHEMBL3771 (TID: 10450), and it has 214 rows and 64 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.

66 features

pXC50 (target)	numeric	128 unique values 0 missing
molecule_id (row identifier)	nominal	214 unique values 0 missing
PCR	numeric	131 unique values 0 missing
P_VSA_LogP_3	numeric	62 unique values 0 missing
CATS2D_02_LL	numeric	30 unique values 0 missing
nBnz	numeric	5 unique values 0 missing
SpMin1_Bh.m.	numeric	86 unique values 0 missing
nCb.	numeric	10 unique values 0 missing
nCar	numeric	17 unique values 0 missing
C.024	numeric	16 unique values 0 missing
NaaCH	numeric	17 unique values 0 missing
CATS2D_08_LL	numeric	24 unique values 0 missing
nR06	numeric	7 unique values 0 missing
CATS2D_03_LL	numeric	27 unique values 0 missing
C.016	numeric	3 unique values 0 missing
NdsCH	numeric	3 unique values 0 missing
SdsCH	numeric	59 unique values 0 missing
SpMAD_AEA.dm.	numeric	117 unique values 0 missing
nAB	numeric	13 unique values 0 missing
SIC5	numeric	93 unique values 0 missing
piPC03	numeric	141 unique values 0 missing
SaaCH	numeric	194 unique values 0 missing
SM05_EA.bo.	numeric	153 unique values 0 missing
P_VSA_LogP_5	numeric	110 unique values 0 missing
CATS2D_01_LL	numeric	24 unique values 0 missing
SM03_EA.bo.	numeric	85 unique values 0 missing
piPC02	numeric	115 unique values 0 missing
SM02_EA.bo.	numeric	115 unique values 0 missing
CATS2D_05_DL	numeric	7 unique values 0 missing
Eig05_EA.bo.	numeric	159 unique values 0 missing
SM15_AEA.ri.	numeric	159 unique values 0 missing
ARR	numeric	88 unique values 0 missing
BIC4	numeric	85 unique values 0 missing
C.025	numeric	9 unique values 0 missing
SM04_EA.bo.	numeric	149 unique values 0 missing
H.051	numeric	9 unique values 0 missing
CIC4	numeric	147 unique values 0 missing
X.	numeric	28 unique values 0 missing
Eig04_EA.bo.	numeric	150 unique values 0 missing
SM14_AEA.ri.	numeric	150 unique values 0 missing
ZM2MulPer	numeric	198 unique values 0 missing
ZM2Per	numeric	199 unique values 0 missing
ZM2V	numeric	144 unique values 0 missing
Eig03_AEA.bo.	numeric	140 unique values 0 missing
piPC04	numeric	154 unique values 0 missing
SM04_AEA.bo.	numeric	154 unique values 0 missing
BLTA96	numeric	131 unique values 0 missing
BLTD48	numeric	131 unique values 0 missing
BLTF96	numeric	129 unique values 0 missing
MLOGP	numeric	162 unique values 0 missing
MLOGP2	numeric	165 unique values 0 missing
nBM	numeric	26 unique values 0 missing
Uc	numeric	26 unique values 0 missing
CIC5	numeric	146 unique values 0 missing
P_VSA_MR_6	numeric	133 unique values 0 missing
P_VSA_s_4	numeric	110 unique values 0 missing
SM07_AEA.bo.	numeric	164 unique values 0 missing
SM03_AEA.bo.	numeric	139 unique values 0 missing
Eta_beta	numeric	93 unique values 0 missing
MATS1s	numeric	103 unique values 0 missing
SM06_AEA.bo.	numeric	153 unique values 0 missing
SM08_AEA.bo.	numeric	159 unique values 0 missing
P_VSA_i_2	numeric	165 unique values 0 missing
Mv	numeric	94 unique values 0 missing
JGI5	numeric	26 unique values 0 missing
SpAD_EA.bo.	numeric	175 unique values 0 missing

Show all 66 features

62 properties

NumberOfInstances

214

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

10.83

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

0.13

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-0.98

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

1.01

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinMeansOfNumericAtts

-4.09

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

145.76

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

33.89

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

712.39

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.48

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

11.71

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-11

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.52

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

0.64

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

2.78

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.3

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

5.98

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

MaxStdDevOfNumericAtts

186.82

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

1.27

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

23.56

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

37.19

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-4.16

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.47

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

AutoCorrelation

-0.08

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

1.5

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

Dimensionality

0.31

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

-1.73

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.81

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