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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5497

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: CHEMBL5497 (TID: 100871), and it has 84 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	79 unique values 0 missing
molecule_id (row identifier)	nominal	84 unique values 0 missing
ICR	numeric	27 unique values 0 missing
PJI2	numeric	5 unique values 0 missing
DECC	numeric	56 unique values 0 missing
AECC	numeric	58 unique values 0 missing
HVcpx	numeric	36 unique values 0 missing
Eig10_AEA.dm.	numeric	15 unique values 0 missing
IDE	numeric	33 unique values 0 missing
Eig13_AEA.dm.	numeric	19 unique values 0 missing
MSD	numeric	58 unique values 0 missing
ATSC2e	numeric	61 unique values 0 missing
SaaCH	numeric	66 unique values 0 missing
C.024	numeric	6 unique values 0 missing
nCbH	numeric	6 unique values 0 missing
CATS2D_04_NL	numeric	2 unique values 0 missing
CATS2D_06_DN	numeric	2 unique values 0 missing
CATS2D_06_PN	numeric	2 unique values 0 missing
CATS2D_09_NL	numeric	2 unique values 0 missing
GATS6s	numeric	46 unique values 0 missing
Eig09_AEA.dm.	numeric	16 unique values 0 missing
SssCH2	numeric	69 unique values 0 missing
ATSC5s	numeric	72 unique values 0 missing
GATS6e	numeric	43 unique values 0 missing
VAR	numeric	45 unique values 0 missing
SpMax2_Bh.v.	numeric	23 unique values 0 missing
MDDD	numeric	61 unique values 0 missing
MATS4p	numeric	23 unique values 0 missing
SpMax4_Bh.e.	numeric	19 unique values 0 missing
ATSC2s	numeric	68 unique values 0 missing
MATS4v	numeric	24 unique values 0 missing
CATS2D_05_AA	numeric	4 unique values 0 missing
CATS2D_08_AA	numeric	4 unique values 0 missing
SpMin5_Bh.v.	numeric	17 unique values 0 missing
CATS2D_03_DA	numeric	4 unique values 0 missing
CATS2D_06_NL	numeric	2 unique values 0 missing
CATS2D_07_NL	numeric	2 unique values 0 missing
CATS2D_09_DN	numeric	2 unique values 0 missing
CATS2D_09_PN	numeric	2 unique values 0 missing
Eig05_AEA.dm.	numeric	16 unique values 0 missing
Eig06_AEA.ri.	numeric	16 unique values 0 missing
Eig06_EA	numeric	16 unique values 0 missing
Eig11_AEA.dm.	numeric	11 unique values 0 missing
Eig14_AEA.dm.	numeric	21 unique values 0 missing
SM14_AEA.bo.	numeric	16 unique values 0 missing
ATSC3s	numeric	69 unique values 0 missing
SpMin3_Bh.v.	numeric	14 unique values 0 missing
BLTA96	numeric	46 unique values 0 missing
BLTD48	numeric	47 unique values 0 missing
BLTF96	numeric	46 unique values 0 missing
MLOGP	numeric	52 unique values 0 missing
MLOGP2	numeric	52 unique values 0 missing
N.	numeric	15 unique values 0 missing
GATS5e	numeric	45 unique values 0 missing
Eig13_AEA.bo.	numeric	15 unique values 0 missing
NaaCH	numeric	7 unique values 0 missing
MATS4m	numeric	34 unique values 0 missing
GATS7m	numeric	32 unique values 0 missing
CATS2D_02_NL	numeric	2 unique values 0 missing
CATS2D_03_NL	numeric	2 unique values 0 missing
SpMin4_Bh.p.	numeric	10 unique values 0 missing
GATS7e	numeric	42 unique values 0 missing
SdO	numeric	71 unique values 0 missing
SpMin5_Bh.m.	numeric	10 unique values 0 missing
Hy	numeric	50 unique values 0 missing
ATSC3e	numeric	63 unique values 0 missing
Eig12_EA.ri.	numeric	21 unique values 0 missing
Psi_e_A	numeric	53 unique values 0 missing
Psi_i_A	numeric	53 unique values 0 missing
GATS5s	numeric	44 unique values 0 missing
SpMax8_Bh.m.	numeric	15 unique values 0 missing
SpMin5_Bh.i.	numeric	19 unique values 0 missing
nDB	numeric	5 unique values 0 missing
NdssC	numeric	4 unique values 0 missing
SM03_EA.dm.	numeric	14 unique values 0 missing
SM05_EA.dm.	numeric	16 unique values 0 missing
SM07_EA.dm.	numeric	15 unique values 0 missing
nHAcc	numeric	8 unique values 0 missing
P_VSA_LogP_2	numeric	33 unique values 0 missing
nN	numeric	8 unique values 0 missing
P_VSA_LogP_4	numeric	10 unique values 0 missing
ZM1MulPer	numeric	65 unique values 0 missing
ZM1V	numeric	46 unique values 0 missing
SpMax5_Bh.v.	numeric	21 unique values 0 missing
GATS4v	numeric	30 unique values 0 missing
ATSC5e	numeric	68 unique values 0 missing
ATSC1s	numeric	67 unique values 0 missing
MATS8m	numeric	27 unique values 0 missing
TPSA.Tot.	numeric	29 unique values 0 missing
SPI	numeric	61 unique values 0 missing
SpMin5_Bh.e.	numeric	16 unique values 0 missing
C.006	numeric	6 unique values 0 missing
Psi_i_s	numeric	63 unique values 0 missing
UNIP	numeric	56 unique values 0 missing
SM09_EA.dm.	numeric	13 unique values 0 missing
SM11_EA.dm.	numeric	13 unique values 0 missing
SM13_EA.dm.	numeric	12 unique values 0 missing
SM15_EA.dm.	numeric	12 unique values 0 missing
SpMax1_Bh.s.	numeric	9 unique values 0 missing
SpMin3_Bh.e.	numeric	16 unique values 0 missing
SpMin3_Bh.m.	numeric	10 unique values 0 missing
SpMin6_Bh.v.	numeric	10 unique values 0 missing
SpMax4_Bh.v.	numeric	23 unique values 0 missing
TPSA.NO.	numeric	25 unique values 0 missing
Eig09_EA.ri.	numeric	16 unique values 0 missing
SpMin3_Bh.p.	numeric	15 unique values 0 missing
Eig04_EA.ri.	numeric	18 unique values 0 missing
nOHp	numeric	3 unique values 0 missing
GGI1	numeric	12 unique values 0 missing
CENT	numeric	61 unique values 0 missing
P_VSA_MR_2	numeric	21 unique values 0 missing
SpMax4_Bh.i.	numeric	19 unique values 0 missing
ZM1Kup	numeric	64 unique values 0 missing
MAXDP	numeric	42 unique values 0 missing
DBI	numeric	31 unique values 0 missing
SpMin7_Bh.i.	numeric	14 unique values 0 missing
Chi1_EA.dm.	numeric	51 unique values 0 missing
ZM1Per	numeric	65 unique values 0 missing
ALOGP	numeric	65 unique values 0 missing
ALOGP2	numeric	65 unique values 0 missing
SpMin4_Bh.v.	numeric	9 unique values 0 missing
Eig11_EA.bo.	numeric	16 unique values 0 missing
Eig14_EA.bo.	numeric	22 unique values 0 missing
ON0	numeric	34 unique values 0 missing
CATS2D_05_DL	numeric	11 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

1.49

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

22.59

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

-2.85

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.87

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

266.85

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

-4.72

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.8

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.44

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

MaxKurtosisOfNumericAtts

46.47

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-11.6

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

146028.69

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

24.22

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

25.89

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-6.57

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

5.52

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

-1.21

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

28905.14

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

9.11

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

4.11

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

1.79

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

17.71

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

1375.91

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-5

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.16

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.1

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

Show all 62 properties