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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2798

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL2798 (TID: 10466), and it has 78 rows and 123 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.

125 features

pXC50 (target)	numeric	69 unique values 0 missing
molecule_id (row identifier)	nominal	78 unique values 0 missing
CATS2D_04_DL	numeric	11 unique values 0 missing
CATS2D_05_DL	numeric	9 unique values 0 missing
CATS2D_07_DL	numeric	14 unique values 0 missing
MATS3p	numeric	62 unique values 0 missing
CATS2D_07_AN	numeric	2 unique values 0 missing
CATS2D_09_AN	numeric	3 unique values 0 missing
Eig02_EA.bo.	numeric	26 unique values 0 missing
Eig06_EA.bo.	numeric	49 unique values 0 missing
GATS4e	numeric	66 unique values 0 missing
Hy	numeric	54 unique values 0 missing
N.071	numeric	2 unique values 0 missing
nAB	numeric	10 unique values 0 missing
nArCONR2	numeric	2 unique values 0 missing
nArNR2	numeric	2 unique values 0 missing
piPC04	numeric	62 unique values 0 missing
piPC05	numeric	63 unique values 0 missing
piPC06	numeric	65 unique values 0 missing
piPC07	numeric	66 unique values 0 missing
piPC08	numeric	65 unique values 0 missing
piPC09	numeric	68 unique values 0 missing
piPC10	numeric	69 unique values 0 missing
PJI2	numeric	12 unique values 0 missing
SaaN	numeric	26 unique values 0 missing
SM04_EA.bo.	numeric	60 unique values 0 missing
SM06_EA.bo.	numeric	55 unique values 0 missing
SM12_AEA.ri.	numeric	26 unique values 0 missing
SpMax2_Bh.p.	numeric	32 unique values 0 missing
SpMax2_Bh.v.	numeric	32 unique values 0 missing
SpMin2_Bh.e.	numeric	20 unique values 0 missing
SpMin2_Bh.i.	numeric	20 unique values 0 missing
SpMin2_Bh.p.	numeric	28 unique values 0 missing
CATS2D_08_DL	numeric	11 unique values 0 missing
CATS2D_09_LL	numeric	22 unique values 0 missing
GATS3v	numeric	59 unique values 0 missing
P_VSA_s_5	numeric	10 unique values 0 missing
AECC	numeric	70 unique values 0 missing
HVcpx	numeric	64 unique values 0 missing
IDE	numeric	62 unique values 0 missing
P_VSA_p_3	numeric	57 unique values 0 missing
P_VSA_v_3	numeric	57 unique values 0 missing
GATS3i	numeric	62 unique values 0 missing
CATS2D_02_DA	numeric	7 unique values 0 missing
Eig07_EA.bo.	numeric	48 unique values 0 missing
GATS3s	numeric	68 unique values 0 missing
MATS3v	numeric	55 unique values 0 missing
piPC03	numeric	55 unique values 0 missing
CATS2D_06_DL	numeric	13 unique values 0 missing
Eig05_EA.bo.	numeric	36 unique values 0 missing
GATS2p	numeric	66 unique values 0 missing
GATS8i	numeric	59 unique values 0 missing
SM08_EA.bo.	numeric	51 unique values 0 missing
SM15_AEA.ri.	numeric	36 unique values 0 missing
SpMax2_Bh.m.	numeric	38 unique values 0 missing
P_VSA_LogP_2	numeric	58 unique values 0 missing
SpMax8_Bh.m.	numeric	68 unique values 0 missing
SpMin1_Bh.p.	numeric	24 unique values 0 missing
MSD	numeric	70 unique values 0 missing
P_VSA_e_2	numeric	57 unique values 0 missing
PHI	numeric	61 unique values 0 missing
S2K	numeric	62 unique values 0 missing
MATS8p	numeric	59 unique values 0 missing
N.072	numeric	6 unique values 0 missing
JGI2	numeric	27 unique values 0 missing
CENT	numeric	70 unique values 0 missing
Chi0_EA.ed.	numeric	69 unique values 0 missing
Chi1_EA.ed.	numeric	70 unique values 0 missing
Eig04_EA.dm.	numeric	23 unique values 0 missing
MDDD	numeric	70 unique values 0 missing
ON1	numeric	48 unique values 0 missing
SpAD_EA.dm.	numeric	49 unique values 0 missing
SpMaxA_AEA.ed.	numeric	40 unique values 0 missing
SpMaxA_AEA.ri.	numeric	35 unique values 0 missing
SpMaxA_EA	numeric	32 unique values 0 missing
SpMaxA_EA.ed.	numeric	40 unique values 0 missing
SpMaxA_EA.ri.	numeric	31 unique values 0 missing
SsssCH	numeric	64 unique values 0 missing
VAR	numeric	59 unique values 0 missing
P_VSA_LogP_5	numeric	24 unique values 0 missing
NssNH	numeric	6 unique values 0 missing
P_VSA_i_4	numeric	22 unique values 0 missing
S3K	numeric	61 unique values 0 missing
ARR	numeric	41 unique values 0 missing
C.	numeric	44 unique values 0 missing
CATS2D_03_DA	numeric	6 unique values 0 missing
H.050	numeric	9 unique values 0 missing
nBM	numeric	13 unique values 0 missing
nHDon	numeric	9 unique values 0 missing
P_VSA_MR_6	numeric	41 unique values 0 missing
SpMAD_EA.bo.	numeric	58 unique values 0 missing
SpMAD_EA.dm.	numeric	63 unique values 0 missing
Uc	numeric	13 unique values 0 missing
X2Av	numeric	33 unique values 0 missing
X3Av	numeric	21 unique values 0 missing
X4Av	numeric	15 unique values 0 missing
X5Av	numeric	11 unique values 0 missing
Eig01_AEA.dm.	numeric	24 unique values 0 missing
P_VSA_i_2	numeric	57 unique values 0 missing
SpDiam_AEA.dm.	numeric	24 unique values 0 missing
SpMax_AEA.dm.	numeric	24 unique values 0 missing
C.025	numeric	6 unique values 0 missing
CATS2D_02_NL	numeric	2 unique values 0 missing
CATS2D_03_NL	numeric	2 unique values 0 missing
CATS2D_04_AA	numeric	5 unique values 0 missing
CATS2D_04_NL	numeric	2 unique values 0 missing
CATS2D_05_NL	numeric	2 unique values 0 missing
GATS4p	numeric	58 unique values 0 missing
NaasN	numeric	2 unique values 0 missing
nArCOOH	numeric	2 unique values 0 missing
nCar	numeric	10 unique values 0 missing
nImidazoles	numeric	2 unique values 0 missing
SaasN	numeric	8 unique values 0 missing
P_VSA_e_3	numeric	20 unique values 0 missing
SpMAD_AEA.ed.	numeric	48 unique values 0 missing
Eig01_EA.dm.	numeric	21 unique values 0 missing
Eig02_EA.dm.	numeric	27 unique values 0 missing
MATS3i	numeric	59 unique values 0 missing
SM12_EA.dm.	numeric	41 unique values 0 missing
SM13_EA.dm.	numeric	41 unique values 0 missing
SM14_EA.dm.	numeric	38 unique values 0 missing
SM15_EA.dm.	numeric	37 unique values 0 missing
SpDiam_EA.dm.	numeric	23 unique values 0 missing
SpMax_EA.dm.	numeric	21 unique values 0 missing
JGI4	numeric	16 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

125

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

124

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

1.6

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.74

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

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.81

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

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

-0.32

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.35

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.37

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

MaxKurtosisOfNumericAtts

24.59

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-1.54

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

6803.56

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

6.37

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

99.2

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

9.91

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-3.72

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.8

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

3.12

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

0.94

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

3038.04

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.14

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.53

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

0.55

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

3.34

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

74.5

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.88

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.1

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.08

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

Show all 62 properties