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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3021

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: CHEMBL3021 (TID: 12135), and it has 48 rows and 233 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.

235 features

pXC50 (target)	numeric	46 unique values 0 missing
molecule_id (row identifier)	nominal	48 unique values 0 missing
GATS5s	numeric	45 unique values 0 missing
CATS2D_03_DL	numeric	8 unique values 0 missing
CATS2D_02_DL	numeric	5 unique values 0 missing
H.050	numeric	3 unique values 0 missing
Hy	numeric	35 unique values 0 missing
nHDon	numeric	3 unique values 0 missing
SAdon	numeric	4 unique values 0 missing
JGI1	numeric	33 unique values 0 missing
CATS2D_08_LL	numeric	19 unique values 0 missing
GATS5e	numeric	46 unique values 0 missing
GATS4e	numeric	44 unique values 0 missing
CATS2D_04_DL	numeric	7 unique values 0 missing
MATS1e	numeric	35 unique values 0 missing
GATS1e	numeric	40 unique values 0 missing
nFuranes	numeric	2 unique values 0 missing
SaaO	numeric	26 unique values 0 missing
SdssC	numeric	29 unique values 0 missing
CATS2D_09_LL	numeric	16 unique values 0 missing
NdssC	numeric	3 unique values 0 missing
CATS2D_07_LL	numeric	21 unique values 0 missing
NsOH	numeric	3 unique values 0 missing
SsOH	numeric	44 unique values 0 missing
P_VSA_p_3	numeric	41 unique values 0 missing
P_VSA_v_3	numeric	41 unique values 0 missing
P_VSA_LogP_4	numeric	13 unique values 0 missing
D.Dtr05	numeric	37 unique values 0 missing
nCconj	numeric	3 unique values 0 missing
JGT	numeric	37 unique values 0 missing
MATS1s	numeric	39 unique values 0 missing
JGI7	numeric	16 unique values 0 missing
ALOGP	numeric	41 unique values 0 missing
ALOGP2	numeric	41 unique values 0 missing
MATS5s	numeric	38 unique values 0 missing
Eig01_EA.bo.	numeric	30 unique values 0 missing
SM11_AEA.ri.	numeric	30 unique values 0 missing
SpDiam_EA.bo.	numeric	30 unique values 0 missing
SpMax_EA.bo.	numeric	30 unique values 0 missing
AAC	numeric	37 unique values 0 missing
AECC	numeric	38 unique values 0 missing
AMR	numeric	41 unique values 0 missing
AMW	numeric	39 unique values 0 missing
ARR	numeric	32 unique values 0 missing
ATS1e	numeric	41 unique values 0 missing
ATS1i	numeric	41 unique values 0 missing
ATS1m	numeric	39 unique values 0 missing
ATS1p	numeric	41 unique values 0 missing
ATS1s	numeric	40 unique values 0 missing
ATS1v	numeric	41 unique values 0 missing
ATS2e	numeric	40 unique values 0 missing
ATS2i	numeric	40 unique values 0 missing
ATS2m	numeric	40 unique values 0 missing
ATS2p	numeric	39 unique values 0 missing
ATS2s	numeric	40 unique values 0 missing
ATS2v	numeric	40 unique values 0 missing
ATS3e	numeric	40 unique values 0 missing
ATS3i	numeric	41 unique values 0 missing
ATS3m	numeric	41 unique values 0 missing
ATS3p	numeric	41 unique values 0 missing
ATS3s	numeric	41 unique values 0 missing
ATS3v	numeric	40 unique values 0 missing
ATS4e	numeric	42 unique values 0 missing
ATS4i	numeric	40 unique values 0 missing
ATS4m	numeric	44 unique values 0 missing
ATS4p	numeric	43 unique values 0 missing
ATS4s	numeric	44 unique values 0 missing
ATS4v	numeric	45 unique values 0 missing
ATS5e	numeric	45 unique values 0 missing
ATS5i	numeric	44 unique values 0 missing
ATS5m	numeric	45 unique values 0 missing
ATS5p	numeric	45 unique values 0 missing
ATS5s	numeric	44 unique values 0 missing
ATS5v	numeric	43 unique values 0 missing
ATS6e	numeric	43 unique values 0 missing
ATS6i	numeric	44 unique values 0 missing
ATS6m	numeric	43 unique values 0 missing
ATS6p	numeric	43 unique values 0 missing
ATS6s	numeric	43 unique values 0 missing
ATS6v	numeric	41 unique values 0 missing
ATS7e	numeric	43 unique values 0 missing
ATS7i	numeric	45 unique values 0 missing
ATS7m	numeric	44 unique values 0 missing
ATS7p	numeric	45 unique values 0 missing
ATS7s	numeric	43 unique values 0 missing
ATS7v	numeric	45 unique values 0 missing
ATS8e	numeric	45 unique values 0 missing
ATS8i	numeric	43 unique values 0 missing
ATS8m	numeric	44 unique values 0 missing
ATS8p	numeric	44 unique values 0 missing
ATS8s	numeric	43 unique values 0 missing
ATS8v	numeric	45 unique values 0 missing
ATSC1e	numeric	33 unique values 0 missing
ATSC1i	numeric	38 unique values 0 missing
ATSC1m	numeric	41 unique values 0 missing
ATSC1p	numeric	41 unique values 0 missing
ATSC1s	numeric	40 unique values 0 missing
ATSC1v	numeric	41 unique values 0 missing
ATSC2e	numeric	39 unique values 0 missing
ATSC2i	numeric	41 unique values 0 missing
ATSC2m	numeric	41 unique values 0 missing
ATSC2p	numeric	41 unique values 0 missing
ATSC2s	numeric	43 unique values 0 missing
ATSC2v	numeric	41 unique values 0 missing
ATSC3e	numeric	37 unique values 0 missing
ATSC3i	numeric	41 unique values 0 missing
ATSC3m	numeric	41 unique values 0 missing
ATSC3p	numeric	41 unique values 0 missing
ATSC3s	numeric	46 unique values 0 missing
ATSC3v	numeric	41 unique values 0 missing
ATSC4e	numeric	43 unique values 0 missing
ATSC4i	numeric	42 unique values 0 missing
ATSC4m	numeric	45 unique values 0 missing
ATSC4p	numeric	45 unique values 0 missing
ATSC4s	numeric	46 unique values 0 missing
ATSC4v	numeric	45 unique values 0 missing
ATSC5e	numeric	45 unique values 0 missing
ATSC5i	numeric	45 unique values 0 missing
ATSC5m	numeric	46 unique values 0 missing
ATSC5p	numeric	46 unique values 0 missing
ATSC5s	numeric	46 unique values 0 missing
ATSC5v	numeric	46 unique values 0 missing
ATSC6e	numeric	40 unique values 0 missing
ATSC6i	numeric	44 unique values 0 missing
ATSC6m	numeric	44 unique values 0 missing
ATSC6p	numeric	44 unique values 0 missing
ATSC6s	numeric	46 unique values 0 missing
ATSC6v	numeric	44 unique values 0 missing
ATSC7e	numeric	40 unique values 0 missing
ATSC7i	numeric	44 unique values 0 missing
ATSC7m	numeric	45 unique values 0 missing
ATSC7p	numeric	45 unique values 0 missing
ATSC7s	numeric	45 unique values 0 missing
ATSC7v	numeric	45 unique values 0 missing
ATSC8e	numeric	42 unique values 0 missing
ATSC8i	numeric	45 unique values 0 missing
ATSC8m	numeric	45 unique values 0 missing
ATSC8p	numeric	44 unique values 0 missing
ATSC8s	numeric	45 unique values 0 missing
ATSC8v	numeric	45 unique values 0 missing
BAC	numeric	11 unique values 0 missing
BBI	numeric	23 unique values 0 missing
BIC0	numeric	33 unique values 0 missing
BIC1	numeric	33 unique values 0 missing
BIC2	numeric	38 unique values 0 missing
BIC3	numeric	35 unique values 0 missing
BIC4	numeric	33 unique values 0 missing
BIC5	numeric	33 unique values 0 missing
BID	numeric	29 unique values 0 missing
BLI	numeric	37 unique values 0 missing
BLTA96	numeric	33 unique values 0 missing
BLTD48	numeric	35 unique values 0 missing
BLTF96	numeric	34 unique values 0 missing
Br.094	numeric	2 unique values 0 missing
C.	numeric	29 unique values 0 missing
C.001	numeric	3 unique values 0 missing
C.002	numeric	7 unique values 0 missing
C.003	numeric	3 unique values 0 missing
C.004	numeric	2 unique values 0 missing
C.005	numeric	3 unique values 0 missing
C.006	numeric	5 unique values 0 missing
C.008	numeric	2 unique values 0 missing
C.010	numeric	2 unique values 0 missing
C.013	numeric	2 unique values 0 missing
C.015	numeric	2 unique values 0 missing
C.016	numeric	2 unique values 0 missing
C.017	numeric	3 unique values 0 missing
C.024	numeric	13 unique values 0 missing
C.025	numeric	8 unique values 0 missing
C.026	numeric	6 unique values 0 missing
C.028	numeric	2 unique values 0 missing
C.033	numeric	2 unique values 0 missing
C.034	numeric	3 unique values 0 missing
C.037	numeric	2 unique values 0 missing
C.039	numeric	2 unique values 0 missing
C.040	numeric	2 unique values 0 missing
C.043	numeric	2 unique values 0 missing
CATS2D_01_AA	numeric	2 unique values 0 missing
CATS2D_01_LL	numeric	20 unique values 0 missing
CATS2D_02_AA	numeric	2 unique values 0 missing
CATS2D_02_AL	numeric	8 unique values 0 missing
CATS2D_02_DA	numeric	2 unique values 0 missing
CATS2D_02_LL	numeric	22 unique values 0 missing
CATS2D_03_AA	numeric	3 unique values 0 missing
CATS2D_03_AL	numeric	10 unique values 0 missing
CATS2D_03_LL	numeric	23 unique values 0 missing
CATS2D_04_AA	numeric	2 unique values 0 missing
CATS2D_04_AL	numeric	11 unique values 0 missing
CATS2D_04_DA	numeric	2 unique values 0 missing
CATS2D_04_LL	numeric	24 unique values 0 missing
CATS2D_05_AA	numeric	2 unique values 0 missing
CATS2D_05_AL	numeric	13 unique values 0 missing
CATS2D_05_DA	numeric	3 unique values 0 missing
CATS2D_05_DL	numeric	6 unique values 0 missing
CATS2D_05_LL	numeric	22 unique values 0 missing
CATS2D_06_AA	numeric	3 unique values 0 missing
CATS2D_06_AL	numeric	11 unique values 0 missing
CATS2D_06_DA	numeric	3 unique values 0 missing
CATS2D_06_DD	numeric	2 unique values 0 missing
CATS2D_06_DL	numeric	7 unique values 0 missing
CATS2D_06_LL	numeric	23 unique values 0 missing
CATS2D_07_AA	numeric	2 unique values 0 missing
CATS2D_07_AL	numeric	9 unique values 0 missing
CATS2D_07_DA	numeric	3 unique values 0 missing
CATS2D_07_DD	numeric	2 unique values 0 missing
CATS2D_07_DL	numeric	8 unique values 0 missing
CATS2D_08_AA	numeric	3 unique values 0 missing
CATS2D_08_AL	numeric	10 unique values 0 missing
CATS2D_08_DA	numeric	2 unique values 0 missing
CATS2D_08_DL	numeric	8 unique values 0 missing
CATS2D_09_AA	numeric	2 unique values 0 missing
CATS2D_09_AL	numeric	8 unique values 0 missing
CATS2D_09_DA	numeric	2 unique values 0 missing
CATS2D_09_DD	numeric	2 unique values 0 missing
CATS2D_09_DL	numeric	9 unique values 0 missing
CENT	numeric	39 unique values 0 missing
Chi0_AEA.bo.	numeric	36 unique values 0 missing
Chi0_AEA.dm.	numeric	36 unique values 0 missing
Chi0_AEA.ed.	numeric	36 unique values 0 missing
Chi0_AEA.ri.	numeric	36 unique values 0 missing
Chi0_EA	numeric	36 unique values 0 missing
Chi0_EA.bo.	numeric	37 unique values 0 missing
Chi0_EA.dm.	numeric	36 unique values 0 missing
Chi0_EA.ed.	numeric	39 unique values 0 missing
Chi0_EA.ri.	numeric	41 unique values 0 missing
Chi1_AEA.bo.	numeric	37 unique values 0 missing
Chi1_AEA.dm.	numeric	37 unique values 0 missing
Chi1_AEA.ed.	numeric	37 unique values 0 missing
Chi1_AEA.ri.	numeric	37 unique values 0 missing
Chi1_EA	numeric	37 unique values 0 missing
Chi1_EA.bo.	numeric	39 unique values 0 missing
Chi1_EA.dm.	numeric	36 unique values 0 missing
Chi1_EA.ed.	numeric	39 unique values 0 missing
Chi1_EA.ri.	numeric	45 unique values 0 missing
CIC0	numeric	37 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

235

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

234

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

4.9

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

-0.42

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

0.6

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.93

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

6.7

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

0.04

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2.02

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.55

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

MaxKurtosisOfNumericAtts

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-5.2

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

1261.08

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

0.84

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

99.57

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

9.94

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.91

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.43

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

6.93

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

0.84

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

809.01

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.8

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

3.69

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

0.64

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

2.83

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

14.4

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.36

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.25

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.28

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

Show all 62 properties