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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5008

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL5008 (TID: 101260), and it has 20 rows and 272 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.

274 features

pXC50 (target)	numeric	19 unique values 0 missing
molecule_id (row identifier)	nominal	20 unique values 0 missing
ATS7e	numeric	19 unique values 0 missing
ATSC5v	numeric	20 unique values 0 missing
ATSC6v	numeric	19 unique values 0 missing
CATS2D_04_AL	numeric	8 unique values 0 missing
CATS2D_04_DA	numeric	5 unique values 0 missing
CATS2D_06_DA	numeric	4 unique values 0 missing
CATS2D_07_DD	numeric	4 unique values 0 missing
CATS2D_09_DD	numeric	4 unique values 0 missing
Eig04_EA.dm.	numeric	4 unique values 0 missing
GATS4p	numeric	19 unique values 0 missing
GATS5i	numeric	19 unique values 0 missing
GATS6m	numeric	20 unique values 0 missing
MATS4v	numeric	18 unique values 0 missing
MATS5p	numeric	20 unique values 0 missing
nArCOOR	numeric	3 unique values 0 missing
PJI2	numeric	4 unique values 0 missing
SpMax1_Bh.s.	numeric	4 unique values 0 missing
SpMax2_Bh.s.	numeric	4 unique values 0 missing
SdssC	numeric	20 unique values 0 missing
Eig01_AEA.dm.	numeric	7 unique values 0 missing
Eig02_EA.dm.	numeric	3 unique values 0 missing
Eig03_EA.dm.	numeric	4 unique values 0 missing
Eig04_AEA.dm.	numeric	16 unique values 0 missing
SM02_EA.dm.	numeric	9 unique values 0 missing
SM04_EA.dm.	numeric	9 unique values 0 missing
SM06_EA.dm.	numeric	6 unique values 0 missing
SM08_EA.dm.	numeric	5 unique values 0 missing
SpMax_AEA.dm.	numeric	7 unique values 0 missing
SssS	numeric	15 unique values 0 missing
Eig02_AEA.dm.	numeric	13 unique values 0 missing
SpDiam_AEA.dm.	numeric	12 unique values 0 missing
SpMin5_Bh.s.	numeric	11 unique values 0 missing
SpMin6_Bh.s.	numeric	16 unique values 0 missing
ATSC3p	numeric	20 unique values 0 missing
ATSC4p	numeric	20 unique values 0 missing
CATS2D_05_DL	numeric	8 unique values 0 missing
H.050	numeric	4 unique values 0 missing
MAXDN	numeric	20 unique values 0 missing
nArCONHR	numeric	3 unique values 0 missing
nHDon	numeric	4 unique values 0 missing
P_VSA_e_2	numeric	18 unique values 0 missing
P_VSA_MR_6	numeric	16 unique values 0 missing
P_VSA_p_3	numeric	18 unique values 0 missing
P_VSA_v_3	numeric	18 unique values 0 missing
SAdon	numeric	4 unique values 0 missing
SpMin1_Bh.s.	numeric	10 unique values 0 missing
Hy	numeric	18 unique values 0 missing
ATSC6p	numeric	20 unique values 0 missing
ATSC8p	numeric	20 unique values 0 missing
BLI	numeric	17 unique values 0 missing
CATS2D_09_AL	numeric	8 unique values 0 missing
MATS4p	numeric	18 unique values 0 missing
SdO	numeric	20 unique values 0 missing
SpMax2_Bh.v.	numeric	18 unique values 0 missing
X1Av	numeric	12 unique values 0 missing
Eig03_AEA.dm.	numeric	15 unique values 0 missing
ATS8v	numeric	20 unique values 0 missing
ATSC1p	numeric	18 unique values 0 missing
ATSC2p	numeric	18 unique values 0 missing
ATSC7m	numeric	20 unique values 0 missing
BIC3	numeric	20 unique values 0 missing
BIC4	numeric	18 unique values 0 missing
BIC5	numeric	18 unique values 0 missing
BLTA96	numeric	16 unique values 0 missing
CATS2D_02_DA	numeric	2 unique values 0 missing
CATS2D_04_DD	numeric	2 unique values 0 missing
CATS2D_07_DA	numeric	6 unique values 0 missing
CIC3	numeric	20 unique values 0 missing
CIC4	numeric	19 unique values 0 missing
CIC5	numeric	20 unique values 0 missing
Eig01_EA.dm.	numeric	3 unique values 0 missing
Eig05_AEA.dm.	numeric	14 unique values 0 missing
Eig08_EA.ed.	numeric	14 unique values 0 missing
GATS4m	numeric	19 unique values 0 missing
GATS5m	numeric	20 unique values 0 missing
GATS6p	numeric	19 unique values 0 missing
IC3	numeric	20 unique values 0 missing
IC4	numeric	20 unique values 0 missing
IC5	numeric	20 unique values 0 missing
IDDE	numeric	15 unique values 0 missing
Mi	numeric	16 unique values 0 missing
N.	numeric	14 unique values 0 missing
N.072	numeric	2 unique values 0 missing
nCconj	numeric	2 unique values 0 missing
nHM	numeric	2 unique values 0 missing
nN	numeric	4 unique values 0 missing
nRSR	numeric	2 unique values 0 missing
nS	numeric	2 unique values 0 missing
NssNH	numeric	2 unique values 0 missing
NssS	numeric	2 unique values 0 missing
P_VSA_e_3	numeric	4 unique values 0 missing
P_VSA_i_1	numeric	2 unique values 0 missing
P_VSA_i_4	numeric	4 unique values 0 missing
P_VSA_LogP_2	numeric	8 unique values 0 missing
P_VSA_m_4	numeric	2 unique values 0 missing
P_VSA_MR_4	numeric	2 unique values 0 missing
P_VSA_MR_5	numeric	11 unique values 0 missing
P_VSA_MR_8	numeric	2 unique values 0 missing
P_VSA_s_5	numeric	2 unique values 0 missing
S.107	numeric	2 unique values 0 missing
SIC1	numeric	17 unique values 0 missing
SIC3	numeric	16 unique values 0 missing
SIC4	numeric	19 unique values 0 missing
SIC5	numeric	20 unique values 0 missing
SM03_AEA.ri.	numeric	14 unique values 0 missing
SM10_EA.dm.	numeric	4 unique values 0 missing
SM12_EA.dm.	numeric	3 unique values 0 missing
SM14_EA.dm.	numeric	3 unique values 0 missing
SpAD_EA.dm.	numeric	9 unique values 0 missing
SpDiam_AEA.ri.	numeric	15 unique values 0 missing
SpDiam_EA.dm.	numeric	3 unique values 0 missing
SpMax3_Bh.s.	numeric	6 unique values 0 missing
SpMax4_Bh.i.	numeric	20 unique values 0 missing
SpMax4_Bh.s.	numeric	3 unique values 0 missing
SpMax6_Bh.s.	numeric	4 unique values 0 missing
SpMax7_Bh.m.	numeric	19 unique values 0 missing
SpMaxA_EA.dm.	numeric	10 unique values 0 missing
SpMax_EA.dm.	numeric	3 unique values 0 missing
SsOH	numeric	20 unique values 0 missing
SssNH	numeric	16 unique values 0 missing
X3Av	numeric	13 unique values 0 missing
X3v	numeric	20 unique values 0 missing
X4Av	numeric	11 unique values 0 missing
X4v	numeric	20 unique values 0 missing
X5Av	numeric	8 unique values 0 missing
X5v	numeric	20 unique values 0 missing
GATS5p	numeric	18 unique values 0 missing
SpMin4_Bh.m.	numeric	16 unique values 0 missing
ATSC8m	numeric	20 unique values 0 missing
ALOGP	numeric	18 unique values 0 missing
ATS7m	numeric	20 unique values 0 missing
ATS7p	numeric	19 unique values 0 missing
ATSC5p	numeric	20 unique values 0 missing
BLTD48	numeric	17 unique values 0 missing
BLTF96	numeric	17 unique values 0 missing
CATS2D_02_AL	numeric	7 unique values 0 missing
CATS2D_03_AL	numeric	5 unique values 0 missing
Eta_C_A	numeric	20 unique values 0 missing
Eta_FL_A	numeric	15 unique values 0 missing
Eta_L_A	numeric	16 unique values 0 missing
GATS4e	numeric	20 unique values 0 missing
GATS7i	numeric	17 unique values 0 missing
MLOGP	numeric	17 unique values 0 missing
MLOGP2	numeric	17 unique values 0 missing
O.060	numeric	4 unique values 0 missing
P_VSA_LogP_5	numeric	13 unique values 0 missing
P_VSA_s_3	numeric	17 unique values 0 missing
SpMax3_Bh.m.	numeric	16 unique values 0 missing
SpMax4_Bh.p.	numeric	17 unique values 0 missing
SpMax5_Bh.m.	numeric	18 unique values 0 missing
SpMaxA_EA.bo.	numeric	15 unique values 0 missing
SpMin2_Bh.i.	numeric	15 unique values 0 missing
SpMin4_Bh.e.	numeric	17 unique values 0 missing
SpMin4_Bh.i.	numeric	17 unique values 0 missing
SpMin4_Bh.p.	numeric	19 unique values 0 missing
SpMin4_Bh.s.	numeric	16 unique values 0 missing
SpMin4_Bh.v.	numeric	16 unique values 0 missing
X2Av	numeric	15 unique values 0 missing
SpMin3_Bh.e.	numeric	18 unique values 0 missing
ATS8p	numeric	20 unique values 0 missing
AMW	numeric	16 unique values 0 missing
ATSC4m	numeric	20 unique values 0 missing
CIC0	numeric	17 unique values 0 missing
SpDiam_EA.ri.	numeric	15 unique values 0 missing
ATSC8v	numeric	20 unique values 0 missing
Eig14_AEA.bo.	numeric	15 unique values 0 missing
Eig14_EA.bo.	numeric	15 unique values 0 missing
GATS1m	numeric	17 unique values 0 missing
JGI7	numeric	4 unique values 0 missing
P_VSA_i_2	numeric	18 unique values 0 missing
SpMax2_Bh.p.	numeric	15 unique values 0 missing
SpMax4_Bh.e.	numeric	19 unique values 0 missing
SpMax4_Bh.m.	numeric	19 unique values 0 missing
SpMax4_Bh.v.	numeric	18 unique values 0 missing
SpMin7_Bh.m.	numeric	18 unique values 0 missing
SssO	numeric	20 unique values 0 missing
ATS7v	numeric	20 unique values 0 missing
ATSC7i	numeric	20 unique values 0 missing
ATSC8i	numeric	20 unique values 0 missing
BIC0	numeric	15 unique values 0 missing
CATS2D_03_AA	numeric	4 unique values 0 missing
CATS2D_06_DL	numeric	6 unique values 0 missing
CATS2D_06_LL	numeric	2 unique values 0 missing
CATS2D_07_AA	numeric	4 unique values 0 missing
CATS2D_07_LL	numeric	2 unique values 0 missing
CATS2D_09_LL	numeric	4 unique values 0 missing
D.Dtr06	numeric	16 unique values 0 missing
Eig01_AEA.ri.	numeric	12 unique values 0 missing
Eig05_EA.bo.	numeric	16 unique values 0 missing
Eig06_AEA.bo.	numeric	15 unique values 0 missing
Eig06_EA.bo.	numeric	15 unique values 0 missing
Eig07_AEA.bo.	numeric	15 unique values 0 missing
Eig08_AEA.dm.	numeric	14 unique values 0 missing
Eig08_AEA.ri.	numeric	19 unique values 0 missing
Eig08_EA	numeric	14 unique values 0 missing
Eig08_EA.ri.	numeric	18 unique values 0 missing
Eig09_AEA.dm.	numeric	17 unique values 0 missing
Eig09_AEA.ed.	numeric	14 unique values 0 missing
Eig09_EA.ed.	numeric	15 unique values 0 missing
Eig10_AEA.dm.	numeric	18 unique values 0 missing
Eig10_AEA.ed.	numeric	15 unique values 0 missing
Eig10_EA.ed.	numeric	16 unique values 0 missing
Eta_betaS_A	numeric	12 unique values 0 missing
GATS2i	numeric	18 unique values 0 missing
GATS2m	numeric	17 unique values 0 missing
GATS4v	numeric	19 unique values 0 missing
MATS2i	numeric	16 unique values 0 missing
P_VSA_s_4	numeric	13 unique values 0 missing
SIC0	numeric	15 unique values 0 missing
SM02_AEA.dm.	numeric	14 unique values 0 missing
SM04_AEA.ri.	numeric	15 unique values 0 missing
SM05_AEA.ri.	numeric	16 unique values 0 missing
SM15_AEA.ri.	numeric	16 unique values 0 missing
SpMaxA_EA.ed.	numeric	14 unique values 0 missing
SpMax_AEA.ri.	numeric	12 unique values 0 missing
TIE	numeric	20 unique values 0 missing
SpMax3_Bh.p.	numeric	16 unique values 0 missing
SpMax3_Bh.v.	numeric	18 unique values 0 missing
SpMin2_Bh.e.	numeric	16 unique values 0 missing
SpMin3_Bh.i.	numeric	16 unique values 0 missing
Eig01_AEA.ed.	numeric	9 unique values 0 missing
Eig01_EA	numeric	9 unique values 0 missing
Eig01_EA.ed.	numeric	8 unique values 0 missing
SM09_AEA.bo.	numeric	9 unique values 0 missing
SM10_AEA.dm.	numeric	8 unique values 0 missing
SpDiam_EA	numeric	9 unique values 0 missing
SpDiam_EA.ed.	numeric	8 unique values 0 missing
SpMax_AEA.ed.	numeric	9 unique values 0 missing
SpMax_EA	numeric	9 unique values 0 missing
SpMax_EA.ed.	numeric	8 unique values 0 missing
MATS7v	numeric	19 unique values 0 missing
SpMin2_Bh.m.	numeric	17 unique values 0 missing
ATS1p	numeric	18 unique values 0 missing
ATS8e	numeric	19 unique values 0 missing
ATS8s	numeric	19 unique values 0 missing
ATSC5m	numeric	20 unique values 0 missing
CATS2D_03_DL	numeric	5 unique values 0 missing
CIC2	numeric	20 unique values 0 missing
Eta_alpha_A	numeric	13 unique values 0 missing
MATS7i	numeric	19 unique values 0 missing
SpMin2_Bh.s.	numeric	10 unique values 0 missing
AAC	numeric	16 unique values 0 missing
ATSC4s	numeric	20 unique values 0 missing
IC0	numeric	16 unique values 0 missing
IC1	numeric	18 unique values 0 missing
SpMax8_Bh.s.	numeric	6 unique values 0 missing
ATSC7p	numeric	20 unique values 0 missing
ATS7i	numeric	20 unique values 0 missing
AECC	numeric	16 unique values 0 missing
ALOGP2	numeric	18 unique values 0 missing
AMR	numeric	18 unique values 0 missing
ARR	numeric	13 unique values 0 missing
ATS1e	numeric	17 unique values 0 missing
ATS1i	numeric	18 unique values 0 missing
ATS1m	numeric	18 unique values 0 missing
ATS1s	numeric	18 unique values 0 missing
ATS1v	numeric	18 unique values 0 missing
ATS2e	numeric	18 unique values 0 missing
ATS2i	numeric	18 unique values 0 missing
ATS2m	numeric	18 unique values 0 missing
ATS2p	numeric	18 unique values 0 missing
ATS2s	numeric	20 unique values 0 missing
ATS2v	numeric	18 unique values 0 missing
ATS3e	numeric	18 unique values 0 missing
ATS3i	numeric	19 unique values 0 missing
ATS3m	numeric	20 unique values 0 missing
ATS3p	numeric	20 unique values 0 missing
ATS3s	numeric	18 unique values 0 missing
ATS3v	numeric	20 unique values 0 missing
ATS4e	numeric	20 unique values 0 missing
ATS4i	numeric	19 unique values 0 missing
ATS4m	numeric	19 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

274

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

273

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

99.64

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

0.36

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-1.07

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

1.19

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

-0.6

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.08

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

-0.53

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

Quartile2MeansOfNumericAtts

3.69

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

0.01

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

Quartile2StdDevOfNumericAtts

0.2

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

-0.16

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

6.28

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

0.32

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.31

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

AutoCorrelation

0.42

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

14.1

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

13.7

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

569.38

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

1.83

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

203.99

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

-0.06

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

-0.15

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

3.51

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-2.12