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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2253

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: CHEMBL2253 (TID: 12407), and it has 66 rows and 297 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.

299 features

pXC50 (target)	numeric	58 unique values 0 missing
molecule_id (row identifier)	nominal	66 unique values 0 missing
CIC5	numeric	57 unique values 0 missing
Eig04_EA.ed.	numeric	14 unique values 0 missing
D.Dtr05	numeric	53 unique values 0 missing
Eig04_EA.ri.	numeric	15 unique values 0 missing
Eig03_AEA.dm.	numeric	12 unique values 0 missing
Eig05_AEA.ri.	numeric	15 unique values 0 missing
Eig04_EA	numeric	14 unique values 0 missing
Eig05_EA	numeric	12 unique values 0 missing
Eig05_AEA.dm.	numeric	10 unique values 0 missing
Eig05_EA.ri.	numeric	15 unique values 0 missing
Eig06_AEA.bo.	numeric	29 unique values 0 missing
Eig08_AEA.ed.	numeric	17 unique values 0 missing
Eig06_EA.bo.	numeric	20 unique values 0 missing
H.052	numeric	9 unique values 0 missing
Eig07_AEA.ri.	numeric	18 unique values 0 missing
MATS5s	numeric	18 unique values 0 missing
Eig07_EA.bo.	numeric	16 unique values 0 missing
MATS7e	numeric	19 unique values 0 missing
Eig08_AEA.dm.	numeric	10 unique values 0 missing
MATS7s	numeric	17 unique values 0 missing
Eig08_EA.bo.	numeric	19 unique values 0 missing
P_VSA_i_2	numeric	46 unique values 0 missing
Eig09_AEA.dm.	numeric	13 unique values 0 missing
P_VSA_s_4	numeric	36 unique values 0 missing
Eig10_AEA.dm.	numeric	13 unique values 0 missing
SdsN	numeric	37 unique values 0 missing
Eig12_EA.bo.	numeric	20 unique values 0 missing
SM13_AEA.bo.	numeric	12 unique values 0 missing
Eig12_EA.ri.	numeric	16 unique values 0 missing
SM13_AEA.dm.	numeric	14 unique values 0 missing
Eig13_AEA.ed.	numeric	17 unique values 0 missing
SsNH2	numeric	59 unique values 0 missing
Eig13_EA.ed.	numeric	17 unique values 0 missing
BIC0	numeric	12 unique values 0 missing
Eig14_AEA.dm.	numeric	13 unique values 0 missing
Eig09_EA	numeric	19 unique values 0 missing
Eig14_AEA.ed.	numeric	15 unique values 0 missing
Eig10_AEA.ri.	numeric	14 unique values 0 missing
Eta_beta_A	numeric	39 unique values 0 missing
Eig10_EA	numeric	16 unique values 0 missing
Eta_C_A	numeric	42 unique values 0 missing
Eig10_EA.ed.	numeric	23 unique values 0 missing
IDDE	numeric	43 unique values 0 missing
Eig11_AEA.ed.	numeric	16 unique values 0 missing
MATS4i	numeric	20 unique values 0 missing
Eig13_EA.ri.	numeric	29 unique values 0 missing
MATS6i	numeric	22 unique values 0 missing
Eig14_EA.ri.	numeric	20 unique values 0 missing
MPC04	numeric	36 unique values 0 missing
SM03_AEA.dm.	numeric	19 unique values 0 missing
MPC05	numeric	38 unique values 0 missing
SM04_AEA.dm.	numeric	16 unique values 0 missing
MPC06	numeric	47 unique values 0 missing
SM05_AEA.ri.	numeric	23 unique values 0 missing
MPC07	numeric	40 unique values 0 missing
SM12_EA	numeric	43 unique values 0 missing
MPC08	numeric	48 unique values 0 missing
SM13_EA	numeric	44 unique values 0 missing
MPC09	numeric	46 unique values 0 missing
SM13_EA.ri.	numeric	44 unique values 0 missing
MPC10	numeric	47 unique values 0 missing
SsssN	numeric	48 unique values 0 missing
Mv	numeric	18 unique values 0 missing
CATS2D_06_LL	numeric	14 unique values 0 missing
MWC06	numeric	42 unique values 0 missing
CATS2D_02_AA	numeric	3 unique values 0 missing
MWC07	numeric	39 unique values 0 missing
CATS2D_03_AA	numeric	4 unique values 0 missing
MWC08	numeric	36 unique values 0 missing
CATS2D_04_AL	numeric	13 unique values 0 missing
MWC09	numeric	36 unique values 0 missing
CATS2D_05_AA	numeric	6 unique values 0 missing
MWC10	numeric	37 unique values 0 missing
CATS2D_07_AN	numeric	4 unique values 0 missing
N.072	numeric	7 unique values 0 missing
CATS2D_08_AA	numeric	5 unique values 0 missing
nCs	numeric	10 unique values 0 missing
Eig02_AEA.ri.	numeric	18 unique values 0 missing
nCsp3	numeric	15 unique values 0 missing
Eig02_EA	numeric	15 unique values 0 missing
nR05	numeric	6 unique values 0 missing
Eig02_EA.ri.	numeric	24 unique values 0 missing
nRCONH2	numeric	5 unique values 0 missing
Eig03_AEA.ed.	numeric	16 unique values 0 missing
Eig03_AEA.ri.	numeric	18 unique values 0 missing
Eig03_EA	numeric	18 unique values 0 missing
Eig03_EA.ed.	numeric	17 unique values 0 missing
Eig03_EA.ri.	numeric	14 unique values 0 missing
Eig04_AEA.dm.	numeric	11 unique values 0 missing
Eig04_AEA.ed.	numeric	13 unique values 0 missing
Eig04_AEA.ri.	numeric	14 unique values 0 missing
Eig05_AEA.bo.	numeric	13 unique values 0 missing
Eig05_AEA.ed.	numeric	12 unique values 0 missing
Eig05_EA.ed.	numeric	15 unique values 0 missing
Eig06_AEA.ed.	numeric	13 unique values 0 missing
Eig06_AEA.ri.	numeric	20 unique values 0 missing
Eig06_EA	numeric	25 unique values 0 missing
Eig06_EA.ed.	numeric	15 unique values 0 missing
Eig06_EA.ri.	numeric	17 unique values 0 missing
Eig07_AEA.bo.	numeric	16 unique values 0 missing
Eig07_AEA.ed.	numeric	14 unique values 0 missing
Eig07_EA	numeric	17 unique values 0 missing
Eig07_EA.ed.	numeric	14 unique values 0 missing
Eig08_AEA.bo.	numeric	18 unique values 0 missing
Eig08_AEA.ri.	numeric	15 unique values 0 missing
Eig08_EA	numeric	15 unique values 0 missing
Eig08_EA.ed.	numeric	17 unique values 0 missing
Eig08_EA.ri.	numeric	15 unique values 0 missing
Eig09_AEA.ed.	numeric	15 unique values 0 missing
Eig09_EA.ed.	numeric	16 unique values 0 missing
Eig10_AEA.bo.	numeric	19 unique values 0 missing
Eig10_EA.ri.	numeric	15 unique values 0 missing
Eig11_AEA.bo.	numeric	16 unique values 0 missing
Eig11_AEA.ri.	numeric	19 unique values 0 missing
Eig11_EA	numeric	19 unique values 0 missing
Eig11_EA.ed.	numeric	20 unique values 0 missing
Eig11_EA.ri.	numeric	15 unique values 0 missing
Eig12_AEA.bo.	numeric	17 unique values 0 missing
Eig12_AEA.ed.	numeric	15 unique values 0 missing
Eig12_AEA.ri.	numeric	19 unique values 0 missing
Eig12_EA	numeric	18 unique values 0 missing
Eig12_EA.ed.	numeric	17 unique values 0 missing
MATS6v	numeric	17 unique values 0 missing
nPyrrolidines	numeric	4 unique values 0 missing
nRCONR2	numeric	4 unique values 0 missing
NsssN	numeric	4 unique values 0 missing
P_VSA_e_2	numeric	46 unique values 0 missing
P_VSA_p_3	numeric	46 unique values 0 missing
P_VSA_v_3	numeric	46 unique values 0 missing
SM02_AEA.dm.	numeric	15 unique values 0 missing
SM02_AEA.ri.	numeric	14 unique values 0 missing
SM03_AEA.ri.	numeric	17 unique values 0 missing
SM04_AEA.ri.	numeric	16 unique values 0 missing
SM05_AEA.dm.	numeric	19 unique values 0 missing
SM06_AEA.dm.	numeric	18 unique values 0 missing
SM06_AEA.ri.	numeric	20 unique values 0 missing
SM07_AEA.ri.	numeric	17 unique values 0 missing
SM10_AEA.bo.	numeric	15 unique values 0 missing
SM11_AEA.bo.	numeric	18 unique values 0 missing
SM11_AEA.ed.	numeric	38 unique values 0 missing
SM12_AEA.dm.	numeric	17 unique values 0 missing
SM13_AEA.ed.	numeric	39 unique values 0 missing
SM14_AEA.bo.	numeric	25 unique values 0 missing
SM14_AEA.dm.	numeric	15 unique values 0 missing
SM14_AEA.ed.	numeric	42 unique values 0 missing
SM15_AEA.bo.	numeric	17 unique values 0 missing
SM15_AEA.dm.	numeric	15 unique values 0 missing
SRW07	numeric	8 unique values 0 missing
SRW09	numeric	8 unique values 0 missing
SssS	numeric	24 unique values 0 missing
TPC	numeric	40 unique values 0 missing
Vindex	numeric	21 unique values 0 missing
Wap	numeric	58 unique values 0 missing
Xindex	numeric	22 unique values 0 missing
Yindex	numeric	27 unique values 0 missing
ATSC3p	numeric	53 unique values 0 missing
AMW	numeric	41 unique values 0 missing
BIC1	numeric	27 unique values 0 missing
BIC2	numeric	29 unique values 0 missing
BLI	numeric	26 unique values 0 missing
C.028	numeric	3 unique values 0 missing
CATS2D_00_DD	numeric	6 unique values 0 missing
CATS2D_00_DP	numeric	6 unique values 0 missing
CATS2D_00_PP	numeric	6 unique values 0 missing
CATS2D_03_PL	numeric	7 unique values 0 missing
CATS2D_04_PL	numeric	5 unique values 0 missing
CATS2D_07_DD	numeric	6 unique values 0 missing
CATS2D_07_DP	numeric	5 unique values 0 missing
CATS2D_08_AP	numeric	5 unique values 0 missing
CIC1	numeric	44 unique values 0 missing
CIC2	numeric	53 unique values 0 missing
Eig01_AEA.ed.	numeric	8 unique values 0 missing
Eig01_AEA.ri.	numeric	10 unique values 0 missing
Eig01_EA	numeric	9 unique values 0 missing
Eig01_EA.ed.	numeric	10 unique values 0 missing
Eig01_EA.ri.	numeric	9 unique values 0 missing
Eig05_EA.bo.	numeric	16 unique values 0 missing
Eig10_AEA.ed.	numeric	19 unique values 0 missing
Eta_FL_A	numeric	20 unique values 0 missing
Eta_L_A	numeric	19 unique values 0 missing
GATS1m	numeric	27 unique values 0 missing
GATS6v	numeric	28 unique values 0 missing
H.	numeric	20 unique values 0 missing
H.046	numeric	13 unique values 0 missing
LOC	numeric	41 unique values 0 missing
MATS8s	numeric	19 unique values 0 missing
N.075	numeric	3 unique values 0 missing
NaaN	numeric	3 unique values 0 missing
nCrs	numeric	5 unique values 0 missing
NsNH2	numeric	6 unique values 0 missing
P_VSA_LogP_2	numeric	17 unique values 0 missing
P_VSA_MR_7	numeric	4 unique values 0 missing
SaaN	numeric	15 unique values 0 missing
SIC0	numeric	11 unique values 0 missing
SIC1	numeric	27 unique values 0 missing
SIC2	numeric	29 unique values 0 missing
SM09_AEA.bo.	numeric	9 unique values 0 missing
SM10_AEA.dm.	numeric	10 unique values 0 missing
SM15_AEA.ri.	numeric	16 unique values 0 missing
SpDiam_AEA.ed.	numeric	10 unique values 0 missing
SpDiam_AEA.ri.	numeric	10 unique values 0 missing
SpDiam_EA	numeric	9 unique values 0 missing
SpDiam_EA.ed.	numeric	10 unique values 0 missing
SpDiam_EA.ri.	numeric	10 unique values 0 missing
SpMax_AEA.ed.	numeric	8 unique values 0 missing
SpMax_AEA.ri.	numeric	10 unique values 0 missing
SpMax_EA	numeric	9 unique values 0 missing
SpMax_EA.ed.	numeric	10 unique values 0 missing
SpMax_EA.ri.	numeric	9 unique values 0 missing
SpMin4_Bh.e.	numeric	17 unique values 0 missing
SpMin4_Bh.v.	numeric	19 unique values 0 missing
SsCH3	numeric	55 unique values 0 missing
X3Av	numeric	12 unique values 0 missing
GATS8p	numeric	28 unique values 0 missing
SpMax3_Bh.i.	numeric	23 unique values 0 missing
SM04_EA.ed.	numeric	39 unique values 0 missing
SM05_EA.ed.	numeric	41 unique values 0 missing
SM06_EA.ed.	numeric	41 unique values 0 missing
SM09_EA	numeric	42 unique values 0 missing
SM10_AEA.ed.	numeric	37 unique values 0 missing
SM11_EA	numeric	42 unique values 0 missing
SM11_EA.ri.	numeric	43 unique values 0 missing
SM12_AEA.ed.	numeric	41 unique values 0 missing
SM14_EA	numeric	41 unique values 0 missing
SM14_EA.ri.	numeric	43 unique values 0 missing
SM15_EA	numeric	44 unique values 0 missing
SM15_EA.ri.	numeric	44 unique values 0 missing
ATSC1v	numeric	48 unique values 0 missing
ATSC3v	numeric	52 unique values 0 missing
CIC0	numeric	30 unique values 0 missing
P_VSA_e_1	numeric	18 unique values 0 missing
P_VSA_m_1	numeric	18 unique values 0 missing
P_VSA_p_1	numeric	18 unique values 0 missing
P_VSA_s_2	numeric	18 unique values 0 missing
P_VSA_v_1	numeric	18 unique values 0 missing
ATSC3i	numeric	55 unique values 0 missing
ATSC4i	numeric	54 unique values 0 missing
ATSC4p	numeric	55 unique values 0 missing
CATS2D_04_DL	numeric	15 unique values 0 missing
Eig07_EA.ri.	numeric	21 unique values 0 missing
Eig09_AEA.bo.	numeric	22 unique values 0 missing
Eig09_AEA.ri.	numeric	19 unique values 0 missing
Eig09_EA.ri.	numeric	19 unique values 0 missing
Eig13_AEA.ri.	numeric	29 unique values 0 missing
Eig13_EA	numeric	29 unique values 0 missing
Eig14_AEA.ri.	numeric	18 unique values 0 missing
Eig14_EA.bo.	numeric	29 unique values 0 missing
SM07_AEA.dm.	numeric	29 unique values 0 missing
SM08_AEA.ed.	numeric	37 unique values 0 missing
SM08_EA	numeric	36 unique values 0 missing
SM09_AEA.ed.	numeric	35 unique values 0 missing
SM10_EA	numeric	40 unique values 0 missing
SM10_EA.ri.	numeric	45 unique values 0 missing
SpMin8_Bh.v.	numeric	15 unique values 0 missing
CATS2D_05_AL	numeric	12 unique values 0 missing
Eig14_EA	numeric	19 unique values 0 missing
Eig14_EA.ed.	numeric	23 unique values 0 missing
Eig15_AEA.ed.	numeric	21 unique values 0 missing
Eig15_EA.ed.	numeric	21 unique values 0 missing
SM07_EA.ed.	numeric	42 unique values 0 missing
SM08_AEA.dm.	numeric	19 unique values 0 missing
SM08_EA.ed.	numeric	43 unique values 0 missing
SM09_AEA.ri.	numeric	23 unique values 0 missing
SM09_EA.ed.	numeric	41 unique values 0 missing
SM10_AEA.ri.	numeric	21 unique values 0 missing
SM15_AEA.ed.	numeric	40 unique values 0 missing
X4v	numeric	54 unique values 0 missing
MATS6p	numeric	16 unique values 0 missing
CATS2D_05_DL	numeric	15 unique values 0 missing
SpMin5_Bh.m.	numeric	15 unique values 0 missing
SM09_EA.ri.	numeric	42 unique values 0 missing
SM12_EA.ri.	numeric	45 unique values 0 missing
BIC5	numeric	31 unique values 0 missing
C.002	numeric	9 unique values 0 missing
C.006	numeric	7 unique values 0 missing
CATS2D_02_AL	numeric	8 unique values 0 missing
CATS2D_02_DL	numeric	15 unique values 0 missing
CATS2D_02_PL	numeric	6 unique values 0 missing
CATS2D_03_DA	numeric	5 unique values 0 missing
CATS2D_03_DN	numeric	3 unique values 0 missing
CATS2D_04_AN	numeric	3 unique values 0 missing
CATS2D_04_DP	numeric	4 unique values 0 missing
CATS2D_05_AP	numeric	4 unique values 0 missing
CATS2D_05_DP	numeric	5 unique values 0 missing
CATS2D_05_LL	numeric	12 unique values 0 missing
CATS2D_06_DN	numeric	3 unique values 0 missing
CATS2D_06_DP	numeric	6 unique values 0 missing
CATS2D_07_AP	numeric	7 unique values 0 missing
CATS2D_07_DL	numeric	18 unique values 0 missing
CATS2D_07_PL	numeric	5 unique values 0 missing
CATS2D_08_NL	numeric	6 unique values 0 missing
CATS2D_09_AL	numeric	18 unique values 0 missing
CATS2D_09_DN	numeric	3 unique values 0 missing
CATS2D_09_DP	numeric	5 unique values 0 missing
CATS2D_09_NL	numeric	6 unique values 0 missing
CATS2D_09_PL	numeric	10 unique values 0 missing
CATS2D_09_PP	numeric	2 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

299

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

298

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MaxSkewnessOfNumericAtts

3.99

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

-1.75

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

2494674.01

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

1.39

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.47

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

2.78

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

2.84

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

18261.27

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-2.11

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.34

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

AutoCorrelation

0.5

Average class difference between consecutive instances.

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.

ClassEntropy

Entropy of the target attribute values.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

2.08

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

Dimensionality

4.53

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

-1.45

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

5.84

Second quartile (Median) of means 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.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

8406.56

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

-1.9

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.04

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.67

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

MaxKurtosisOfNumericAtts

18.31

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.09

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

5416328.88

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

3.33

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

99.67

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

12.31

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-3.55

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.33

Percentage of nominal attributes.

Quartile3MutualInformation

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

Show all 62 properties