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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2480

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: CHEMBL2480 (TID: 10297), and it has 84 rows and 122 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.

124 features

pXC50 (target)	numeric	67 unique values 0 missing
molecule_id (row identifier)	nominal	84 unique values 0 missing
MATS5i	numeric	76 unique values 0 missing
PDI	numeric	56 unique values 0 missing
LOC	numeric	41 unique values 0 missing
MATS4m	numeric	74 unique values 0 missing
Eig01_EA.dm.	numeric	18 unique values 0 missing
nArOCON	numeric	2 unique values 0 missing
SM03_EA.dm.	numeric	12 unique values 0 missing
SM04_EA.dm.	numeric	27 unique values 0 missing
SM05_EA.dm.	numeric	13 unique values 0 missing
SM06_EA.dm.	numeric	28 unique values 0 missing
SM07_EA.dm.	numeric	15 unique values 0 missing
SM08_EA.dm.	numeric	28 unique values 0 missing
SM09_EA.dm.	numeric	14 unique values 0 missing
SM10_EA.dm.	numeric	25 unique values 0 missing
SM11_EA.dm.	numeric	14 unique values 0 missing
SM12_EA.dm.	numeric	25 unique values 0 missing
SM13_EA.dm.	numeric	14 unique values 0 missing
SM14_EA.dm.	numeric	24 unique values 0 missing
SM15_EA.dm.	numeric	14 unique values 0 missing
SpDiam_EA.dm.	numeric	18 unique values 0 missing
SpMax_EA.dm.	numeric	18 unique values 0 missing
ATSC7s	numeric	83 unique values 0 missing
DBI	numeric	29 unique values 0 missing
P_VSA_MR_2	numeric	23 unique values 0 missing
PW5	numeric	31 unique values 0 missing
SssssC	numeric	21 unique values 0 missing
SdssC	numeric	54 unique values 0 missing
CATS2D_04_AA	numeric	5 unique values 0 missing
SM02_EA.dm.	numeric	24 unique values 0 missing
SpMaxA_EA.dm.	numeric	36 unique values 0 missing
X2A	numeric	33 unique values 0 missing
JGI1	numeric	44 unique values 0 missing
CATS2D_05_AL	numeric	12 unique values 0 missing
SpAD_EA.dm.	numeric	28 unique values 0 missing
PW3	numeric	41 unique values 0 missing
GATS5i	numeric	78 unique values 0 missing
GATS5e	numeric	79 unique values 0 missing
GATS5s	numeric	78 unique values 0 missing
Eig02_AEA.dm.	numeric	66 unique values 0 missing
Eig03_AEA.dm.	numeric	58 unique values 0 missing
IVDE	numeric	45 unique values 0 missing
JGI5	numeric	21 unique values 0 missing
ATSC7e	numeric	81 unique values 0 missing
ATSC5s	numeric	84 unique values 0 missing
MATS5s	numeric	72 unique values 0 missing
MCD	numeric	33 unique values 0 missing
PCR	numeric	52 unique values 0 missing
SpMAD_EA.dm.	numeric	45 unique values 0 missing
MATS4e	numeric	71 unique values 0 missing
SssO	numeric	23 unique values 0 missing
C.	numeric	48 unique values 0 missing
GNar	numeric	42 unique values 0 missing
C.041	numeric	2 unique values 0 missing
NssO	numeric	4 unique values 0 missing
O.060	numeric	4 unique values 0 missing
JGI3	numeric	36 unique values 0 missing
JGI7	numeric	15 unique values 0 missing
SpMin2_Bh.e.	numeric	37 unique values 0 missing
SpMin2_Bh.p.	numeric	40 unique values 0 missing
CATS2D_09_LL	numeric	12 unique values 0 missing
GATS1v	numeric	67 unique values 0 missing
CIC5	numeric	60 unique values 0 missing
piPC08	numeric	64 unique values 0 missing
piPC09	numeric	64 unique values 0 missing
piPC10	numeric	62 unique values 0 missing
P_VSA_e_3	numeric	31 unique values 0 missing
Eig04_AEA.dm.	numeric	74 unique values 0 missing
GATS2s	numeric	61 unique values 0 missing
SpMAD_EA.bo.	numeric	57 unique values 0 missing
ARR	numeric	34 unique values 0 missing
C.011	numeric	2 unique values 0 missing
H.052	numeric	7 unique values 0 missing
NssssC	numeric	3 unique values 0 missing
CIC4	numeric	62 unique values 0 missing
SIC4	numeric	53 unique values 0 missing
Eig05_AEA.dm.	numeric	70 unique values 0 missing
Eta_beta_A	numeric	54 unique values 0 missing
Eta_FL_A	numeric	55 unique values 0 missing
X0A	numeric	33 unique values 0 missing
S3K	numeric	68 unique values 0 missing
SpMin2_Bh.v.	numeric	43 unique values 0 missing
C.029	numeric	3 unique values 0 missing
MATS1v	numeric	48 unique values 0 missing
GATS5p	numeric	74 unique values 0 missing
BAC	numeric	30 unique values 0 missing
CATS2D_09_AL	numeric	9 unique values 0 missing
Eig03_EA.bo.	numeric	53 unique values 0 missing
PCD	numeric	62 unique values 0 missing
piPC06	numeric	60 unique values 0 missing
SM13_AEA.ri.	numeric	53 unique values 0 missing
D.Dtr05	numeric	44 unique values 0 missing
HNar	numeric	43 unique values 0 missing
nCar	numeric	12 unique values 0 missing
nCIC	numeric	6 unique values 0 missing
nCIR	numeric	7 unique values 0 missing
nR06	numeric	6 unique values 0 missing
piID	numeric	63 unique values 0 missing
Rperim	numeric	12 unique values 0 missing
SIC5	numeric	53 unique values 0 missing
SpMin2_Bh.i.	numeric	40 unique values 0 missing
TRS	numeric	10 unique values 0 missing
Eta_B_A	numeric	26 unique values 0 missing
GATS4e	numeric	76 unique values 0 missing
nCb.	numeric	8 unique values 0 missing
DLS_cons	numeric	14 unique values 0 missing
nPyrimidines	numeric	2 unique values 0 missing
CATS2D_06_DL	numeric	8 unique values 0 missing
P_VSA_MR_6	numeric	65 unique values 0 missing
MATS4v	numeric	71 unique values 0 missing
GATS7m	numeric	81 unique values 0 missing
SpMAD_AEA.dm.	numeric	60 unique values 0 missing
SpMin3_Bh.e.	numeric	46 unique values 0 missing
SpMin3_Bh.i.	numeric	45 unique values 0 missing
SpMin3_Bh.p.	numeric	57 unique values 0 missing
nO	numeric	6 unique values 0 missing
SaaN	numeric	80 unique values 0 missing
ATSC2e	numeric	64 unique values 0 missing
JGT	numeric	61 unique values 0 missing
ATSC4m	numeric	83 unique values 0 missing
BIC5	numeric	52 unique values 0 missing
nCt	numeric	4 unique values 0 missing
piPC03	numeric	49 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

124

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

123

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

1.48

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

-0.21

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

0.27

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

1.66

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

3.06

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

0.47

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.79

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.45

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

MaxKurtosisOfNumericAtts

57.79

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.51

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

92.17

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

0.86

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

99.19

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

3.46

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-7.04

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.81

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

2.99

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

0.9

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

59.88

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.67

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.72

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

0.54

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

1.09

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

6.4

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.37

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.39

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.11

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

Show all 62 properties