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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4640

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by unknown
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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: CHEMBL4640 (TID: 100008), and it has 49 rows and 184 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.

186 features

pXC50 (target)	numeric	11 unique values 0 missing
molecule_id (row identifier)	nominal	49 unique values 0 missing
SaaNH	numeric	11 unique values 0 missing
NaaNH	numeric	2 unique values 0 missing
Chi0_EA.bo.	numeric	42 unique values 0 missing
ON1	numeric	36 unique values 0 missing
SpDiam_AEA.bo.	numeric	35 unique values 0 missing
CATS2D_04_AA	numeric	8 unique values 0 missing
NaasC	numeric	7 unique values 0 missing
D.Dtr05	numeric	37 unique values 0 missing
CATS2D_05_DL	numeric	6 unique values 0 missing
CENT	numeric	43 unique values 0 missing
Chi0_AEA.bo.	numeric	41 unique values 0 missing
Chi0_AEA.dm.	numeric	41 unique values 0 missing
Chi0_AEA.ed.	numeric	41 unique values 0 missing
Chi0_AEA.ri.	numeric	41 unique values 0 missing
Chi0_EA	numeric	41 unique values 0 missing
Chi0_EA.ed.	numeric	45 unique values 0 missing
Chi0_EA.ri.	numeric	48 unique values 0 missing
Chi1_EA.bo.	numeric	44 unique values 0 missing
Eig15_AEA.dm.	numeric	38 unique values 0 missing
S2K	numeric	45 unique values 0 missing
P_VSA_LogP_6	numeric	20 unique values 0 missing
DLS_03	numeric	3 unique values 0 missing
SsssN	numeric	23 unique values 0 missing
SpMin2_Bh.s.	numeric	40 unique values 0 missing
SpMax8_Bh.m.	numeric	45 unique values 0 missing
ATSC7p	numeric	48 unique values 0 missing
Eta_betaP	numeric	16 unique values 0 missing
Hypertens.50	numeric	2 unique values 0 missing
ATSC4e	numeric	47 unique values 0 missing
CATS2D_01_DA	numeric	2 unique values 0 missing
NaaaC	numeric	4 unique values 0 missing
SaaaC	numeric	35 unique values 0 missing
Psi_e_A	numeric	45 unique values 0 missing
Psi_i_A	numeric	45 unique values 0 missing
SpMaxA_EA.bo.	numeric	32 unique values 0 missing
X1Per	numeric	47 unique values 0 missing
ZM1Mad	numeric	48 unique values 0 missing
nAB	numeric	10 unique values 0 missing
MATS7p	numeric	46 unique values 0 missing
JGI2	numeric	28 unique values 0 missing
BLTA96	numeric	39 unique values 0 missing
MLOGP	numeric	41 unique values 0 missing
MLOGP2	numeric	41 unique values 0 missing
Eta_beta	numeric	35 unique values 0 missing
nROR	numeric	3 unique values 0 missing
O.059	numeric	3 unique values 0 missing
ATS5i	numeric	46 unique values 0 missing
ATSC4v	numeric	49 unique values 0 missing
ATSC5v	numeric	49 unique values 0 missing
SpMin5_Bh.s.	numeric	39 unique values 0 missing
piPC02	numeric	34 unique values 0 missing
SM02_EA.bo.	numeric	34 unique values 0 missing
ATSC5m	numeric	48 unique values 0 missing
CATS2D_07_LL	numeric	12 unique values 0 missing
SpMax1_Bh.p.	numeric	37 unique values 0 missing
SpMAD_AEA.ri.	numeric	39 unique values 0 missing
SpMAD_EA.ed.	numeric	45 unique values 0 missing
SRW09	numeric	16 unique values 0 missing
X1MulPer	numeric	46 unique values 0 missing
ATSC7m	numeric	48 unique values 0 missing
BLTD48	numeric	39 unique values 0 missing
BLTF96	numeric	37 unique values 0 missing
SpMAD_AEA.ed.	numeric	37 unique values 0 missing
VvdwZAZ	numeric	42 unique values 0 missing
Eta_beta_A	numeric	39 unique values 0 missing
ATSC8e	numeric	48 unique values 0 missing
VAR	numeric	30 unique values 0 missing
H.051	numeric	10 unique values 0 missing
JGI3	numeric	25 unique values 0 missing
P_VSA_MR_7	numeric	18 unique values 0 missing
GATS2v	numeric	44 unique values 0 missing
Eta_sh_y	numeric	42 unique values 0 missing
SpMax8_Bh.e.	numeric	44 unique values 0 missing
Eig13_EA.ri.	numeric	39 unique values 0 missing
CATS2D_05_AL	numeric	10 unique values 0 missing
Ui	numeric	12 unique values 0 missing
Eig05_EA.bo.	numeric	40 unique values 0 missing
SM15_AEA.ri.	numeric	40 unique values 0 missing
AAC	numeric	39 unique values 0 missing
AECC	numeric	39 unique values 0 missing
ALOGP	numeric	48 unique values 0 missing
ALOGP2	numeric	48 unique values 0 missing
AMR	numeric	48 unique values 0 missing
AMW	numeric	42 unique values 0 missing
ARR	numeric	31 unique values 0 missing
ATS1e	numeric	42 unique values 0 missing
ATS1i	numeric	42 unique values 0 missing
ATS1m	numeric	39 unique values 0 missing
ATS1p	numeric	39 unique values 0 missing
ATS1s	numeric	48 unique values 0 missing
ATS1v	numeric	44 unique values 0 missing
ATS2e	numeric	42 unique values 0 missing
ATS2i	numeric	43 unique values 0 missing
ATS2m	numeric	47 unique values 0 missing
ATS2p	numeric	46 unique values 0 missing
ATS2s	numeric	43 unique values 0 missing
ATS2v	numeric	45 unique values 0 missing
ATS3e	numeric	48 unique values 0 missing
ATS3i	numeric	46 unique values 0 missing
ATS3m	numeric	46 unique values 0 missing
ATS3p	numeric	46 unique values 0 missing
ATS3s	numeric	48 unique values 0 missing
ATS3v	numeric	45 unique values 0 missing
ATS4e	numeric	49 unique values 0 missing
ATS4i	numeric	48 unique values 0 missing
ATS4m	numeric	48 unique values 0 missing
ATS4p	numeric	46 unique values 0 missing
ATS4s	numeric	44 unique values 0 missing
ATS4v	numeric	48 unique values 0 missing
ATS5e	numeric	49 unique values 0 missing
ATS5m	numeric	48 unique values 0 missing
ATS5p	numeric	48 unique values 0 missing
ATS5s	numeric	46 unique values 0 missing
ATS5v	numeric	48 unique values 0 missing
ATS6e	numeric	49 unique values 0 missing
ATS6i	numeric	49 unique values 0 missing
ATS6m	numeric	48 unique values 0 missing
ATS6p	numeric	48 unique values 0 missing
ATS6s	numeric	48 unique values 0 missing
ATS6v	numeric	45 unique values 0 missing
ATS7e	numeric	48 unique values 0 missing
ATS7i	numeric	46 unique values 0 missing
ATS7m	numeric	46 unique values 0 missing
ATS7p	numeric	43 unique values 0 missing
ATS7s	numeric	46 unique values 0 missing
ATS7v	numeric	46 unique values 0 missing
ATS8e	numeric	48 unique values 0 missing
ATS8i	numeric	48 unique values 0 missing
ATS8m	numeric	48 unique values 0 missing
ATS8p	numeric	47 unique values 0 missing
ATS8s	numeric	45 unique values 0 missing
ATS8v	numeric	48 unique values 0 missing
ATSC1e	numeric	39 unique values 0 missing
ATSC1i	numeric	43 unique values 0 missing
ATSC1m	numeric	44 unique values 0 missing
ATSC1p	numeric	44 unique values 0 missing
ATSC1s	numeric	48 unique values 0 missing
ATSC1v	numeric	44 unique values 0 missing
ATSC2e	numeric	45 unique values 0 missing
ATSC2i	numeric	46 unique values 0 missing
ATSC2m	numeric	48 unique values 0 missing
ATSC2p	numeric	48 unique values 0 missing
ATSC2s	numeric	48 unique values 0 missing
ATSC2v	numeric	48 unique values 0 missing
ATSC3e	numeric	46 unique values 0 missing
ATSC3i	numeric	47 unique values 0 missing
ATSC3m	numeric	48 unique values 0 missing
ATSC3p	numeric	48 unique values 0 missing
ATSC3s	numeric	49 unique values 0 missing
ATSC3v	numeric	48 unique values 0 missing
ATSC4i	numeric	49 unique values 0 missing
ATSC4m	numeric	49 unique values 0 missing
ATSC4p	numeric	49 unique values 0 missing
ATSC4s	numeric	49 unique values 0 missing
ATSC5e	numeric	48 unique values 0 missing
ATSC5i	numeric	46 unique values 0 missing
ATSC5p	numeric	49 unique values 0 missing
ATSC5s	numeric	49 unique values 0 missing
ATSC6e	numeric	46 unique values 0 missing
ATSC6i	numeric	47 unique values 0 missing
ATSC6m	numeric	49 unique values 0 missing
ATSC6p	numeric	47 unique values 0 missing
ATSC6s	numeric	48 unique values 0 missing
ATSC6v	numeric	49 unique values 0 missing
ATSC7e	numeric	43 unique values 0 missing
ATSC7i	numeric	47 unique values 0 missing
ATSC7s	numeric	48 unique values 0 missing
ATSC7v	numeric	48 unique values 0 missing
ATSC8i	numeric	47 unique values 0 missing
ATSC8m	numeric	48 unique values 0 missing
ATSC8p	numeric	47 unique values 0 missing
ATSC8s	numeric	48 unique values 0 missing
ATSC8v	numeric	48 unique values 0 missing
BAC	numeric	24 unique values 0 missing
BBI	numeric	23 unique values 0 missing
BIC0	numeric	36 unique values 0 missing
BIC1	numeric	43 unique values 0 missing
BIC2	numeric	42 unique values 0 missing
BIC3	numeric	39 unique values 0 missing
BIC4	numeric	33 unique values 0 missing
BIC5	numeric	33 unique values 0 missing
BID	numeric	27 unique values 0 missing
BLI	numeric	42 unique values 0 missing
C.	numeric	30 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

186

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

185

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile1MutualInformation

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

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

99.46

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

0.54

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-0.72

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

1.53

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.

Quartile1SkewnessOfNumericAtts

-0.2

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.19

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

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

Quartile2MeansOfNumericAtts

4.51

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

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

Quartile2SkewnessOfNumericAtts

0.35

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

Quartile2StdDevOfNumericAtts

0.34

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

1.47

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

9.83

Third quartile of means among attributes of the numeric type.

Quartile3MutualInformation

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

Quartile3SkewnessOfNumericAtts

0.72

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.95

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

AutoCorrelation

0.4

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

19.14

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

3.8

Number of attributes divided by the number of instances.

EquivalentNumberOfAtts

Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

1265.1

Maximum of means among attributes of the numeric type.

MaxMutualInformation

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

MaxNominalAttDistinctValues

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

MaxSkewnessOfNumericAtts

3.92

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

635.67

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

1.16

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

MeanMutualInformation

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

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

MeanNominalAttDistinctValues

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

MeanSkewnessOfNumericAtts

0.3

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

7.24

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.75