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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5909

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: CHEMBL5909 (TID: 101604), and it has 25 rows and 303 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.

305 features

pXC50 (target)	numeric	16 unique values 0 missing
molecule_id (row identifier)	nominal	25 unique values 0 missing
SaaCH	numeric	13 unique values 0 missing
Eta_FL_A	numeric	24 unique values 0 missing
SAdon	numeric	15 unique values 0 missing
Eta_L_A	numeric	22 unique values 0 missing
SCBO	numeric	17 unique values 0 missing
Eta_betaP_A	numeric	19 unique values 0 missing
SM02_AEA.bo.	numeric	21 unique values 0 missing
Mv	numeric	23 unique values 0 missing
SM02_AEA.ed.	numeric	17 unique values 0 missing
PCR	numeric	21 unique values 0 missing
SM02_EA	numeric	18 unique values 0 missing
GATS1p	numeric	24 unique values 0 missing
SM02_EA.bo.	numeric	21 unique values 0 missing
GATS1v	numeric	24 unique values 0 missing
SM02_EA.ed.	numeric	18 unique values 0 missing
GATS3m	numeric	24 unique values 0 missing
SM02_EA.ri.	numeric	23 unique values 0 missing
H.	numeric	22 unique values 0 missing
SM03_AEA.bo.	numeric	22 unique values 0 missing
MATS3e	numeric	25 unique values 0 missing
SM03_AEA.ed.	numeric	20 unique values 0 missing
MATS3s	numeric	25 unique values 0 missing
SM03_EA.bo.	numeric	14 unique values 0 missing
Psi_e_A	numeric	24 unique values 0 missing
SM04_AEA.bo.	numeric	22 unique values 0 missing
Psi_i_A	numeric	24 unique values 0 missing
SM04_EA	numeric	19 unique values 0 missing
SaaN	numeric	8 unique values 0 missing
SM04_EA.bo.	numeric	20 unique values 0 missing
GATS1m	numeric	24 unique values 0 missing
SM04_EA.ri.	numeric	24 unique values 0 missing
ATS6s	numeric	25 unique values 0 missing
SM05_AEA.bo.	numeric	21 unique values 0 missing
Eta_beta_A	numeric	24 unique values 0 missing
SM06_AEA.bo.	numeric	22 unique values 0 missing
Eta_F_A	numeric	24 unique values 0 missing
SM06_EA.ri.	numeric	24 unique values 0 missing
AMW	numeric	24 unique values 0 missing
SM07_AEA.bo.	numeric	22 unique values 0 missing
CIC5	numeric	22 unique values 0 missing
SM10_AEA.bo.	numeric	19 unique values 0 missing
DLS_05	numeric	3 unique values 0 missing
SM12_AEA.ri.	numeric	22 unique values 0 missing
Eig10_AEA.ri.	numeric	21 unique values 0 missing
SM13_AEA.bo.	numeric	19 unique values 0 missing
Eig10_EA.ed.	numeric	16 unique values 0 missing
SM14_AEA.bo.	numeric	14 unique values 0 missing
Eig10_EA.ri.	numeric	21 unique values 0 missing
SM14_AEA.dm.	numeric	19 unique values 0 missing
GATS1i	numeric	24 unique values 0 missing
SM14_AEA.ri.	numeric	21 unique values 0 missing
GATS3e	numeric	25 unique values 0 missing
SM15_AEA.dm.	numeric	15 unique values 0 missing
GATS8e	numeric	20 unique values 0 missing
SM15_AEA.ri.	numeric	22 unique values 0 missing
GATS8m	numeric	20 unique values 0 missing
SNar	numeric	20 unique values 0 missing
GATS8s	numeric	20 unique values 0 missing
SpAD_AEA.bo.	numeric	22 unique values 0 missing
MATS3m	numeric	24 unique values 0 missing
SpAD_AEA.dm.	numeric	25 unique values 0 missing
MATS8e	numeric	24 unique values 0 missing
SpAD_AEA.ed.	numeric	20 unique values 0 missing
MATS8m	numeric	25 unique values 0 missing
SpAD_AEA.ri.	numeric	24 unique values 0 missing
MATS8s	numeric	25 unique values 0 missing
SpAD_EA	numeric	20 unique values 0 missing
MATS8v	numeric	25 unique values 0 missing
SpAD_EA.bo.	numeric	22 unique values 0 missing
SM05_AEA.ri.	numeric	16 unique values 0 missing
SpAD_EA.ed.	numeric	20 unique values 0 missing
SpDiam_AEA.ed.	numeric	19 unique values 0 missing
SpAD_EA.ri.	numeric	24 unique values 0 missing
C.033	numeric	2 unique values 0 missing
SpMax1_Bh.p.	numeric	23 unique values 0 missing
CATS2D_03_DL	numeric	7 unique values 0 missing
SpMaxA_AEA.ed.	numeric	18 unique values 0 missing
H.048	numeric	2 unique values 0 missing
SpMaxA_EA	numeric	19 unique values 0 missing
P_VSA_LogP_6	numeric	6 unique values 0 missing
SpMaxA_EA.bo.	numeric	20 unique values 0 missing
ALOGP2	numeric	24 unique values 0 missing
SpMaxA_EA.ed.	numeric	20 unique values 0 missing
CATS2D_09_AA	numeric	3 unique values 0 missing
SpMaxA_EA.ri.	numeric	19 unique values 0 missing
CIC4	numeric	23 unique values 0 missing
SpMin1_Bh.e.	numeric	23 unique values 0 missing
D.Dtr05	numeric	9 unique values 0 missing
SpMin1_Bh.i.	numeric	22 unique values 0 missing
DLS_cons	numeric	11 unique values 0 missing
SpMin1_Bh.m.	numeric	22 unique values 0 missing
Eig04_AEA.bo.	numeric	22 unique values 0 missing
SRW02	numeric	15 unique values 0 missing
Eig10_EA.dm.	numeric	7 unique values 0 missing
SRW04	numeric	19 unique values 0 missing
JGT	numeric	20 unique values 0 missing
nR05	numeric	4 unique values 0 missing
SRW05	numeric	4 unique values 0 missing
SRW07	numeric	5 unique values 0 missing
SRW09	numeric	7 unique values 0 missing
Eig07_EA	numeric	16 unique values 0 missing
Eig07_EA.bo.	numeric	22 unique values 0 missing
Eig07_EA.ri.	numeric	23 unique values 0 missing
Eig08_AEA.dm.	numeric	21 unique values 0 missing
Eig08_EA	numeric	16 unique values 0 missing
Eig08_EA.bo.	numeric	20 unique values 0 missing
Eig08_EA.ri.	numeric	21 unique values 0 missing
JGI1	numeric	19 unique values 0 missing
SM02_AEA.dm.	numeric	16 unique values 0 missing
SM15_AEA.bo.	numeric	16 unique values 0 missing
SpMaxA_AEA.dm.	numeric	23 unique values 0 missing
Vindex	numeric	19 unique values 0 missing
Xindex	numeric	20 unique values 0 missing
Xt	numeric	20 unique values 0 missing
Yindex	numeric	20 unique values 0 missing
GNar	numeric	20 unique values 0 missing
P_VSA_MR_7	numeric	11 unique values 0 missing
Eig01_AEA.bo.	numeric	19 unique values 0 missing
Eig01_EA.bo.	numeric	20 unique values 0 missing
Eig09_AEA.dm.	numeric	21 unique values 0 missing
Eig09_AEA.ri.	numeric	21 unique values 0 missing
Eig09_EA	numeric	18 unique values 0 missing
Eig09_EA.bo.	numeric	19 unique values 0 missing
Eig09_EA.ed.	numeric	19 unique values 0 missing
Eig09_EA.ri.	numeric	23 unique values 0 missing
GATS3s	numeric	25 unique values 0 missing
nCb.	numeric	7 unique values 0 missing
piPC05	numeric	19 unique values 0 missing
SM03_AEA.dm.	numeric	18 unique values 0 missing
SM04_AEA.ri.	numeric	19 unique values 0 missing
SM06_EA.bo.	numeric	21 unique values 0 missing
SM07_EA.bo.	numeric	22 unique values 0 missing
SM08_EA.bo.	numeric	22 unique values 0 missing
SM09_EA.bo.	numeric	22 unique values 0 missing
SM10_EA.bo.	numeric	22 unique values 0 missing
SM11_AEA.ri.	numeric	20 unique values 0 missing
SM11_EA.bo.	numeric	22 unique values 0 missing
SM11_EA.ri.	numeric	23 unique values 0 missing
SM12_EA.bo.	numeric	22 unique values 0 missing
SM12_EA.ri.	numeric	24 unique values 0 missing
SM13_EA.bo.	numeric	22 unique values 0 missing
SM14_EA.bo.	numeric	22 unique values 0 missing
SM15_EA.bo.	numeric	22 unique values 0 missing
SpDiam_EA.bo.	numeric	20 unique values 0 missing
SpMax1_Bh.e.	numeric	24 unique values 0 missing
SpMax1_Bh.v.	numeric	25 unique values 0 missing
SpMax_AEA.bo.	numeric	19 unique values 0 missing
SpMax_EA.bo.	numeric	20 unique values 0 missing
MATS1v	numeric	24 unique values 0 missing
ALOGP	numeric	25 unique values 0 missing
Hy	numeric	24 unique values 0 missing
Mp	numeric	21 unique values 0 missing
MATS7m	numeric	25 unique values 0 missing
nCIC	numeric	6 unique values 0 missing
HNar	numeric	19 unique values 0 missing
MPC04	numeric	19 unique values 0 missing
PDI	numeric	24 unique values 0 missing
piPC03	numeric	20 unique values 0 missing
piPC04	numeric	21 unique values 0 missing
Rperim	numeric	10 unique values 0 missing
TRS	numeric	10 unique values 0 missing
X0A	numeric	18 unique values 0 missing
X4	numeric	20 unique values 0 missing
C.028	numeric	3 unique values 0 missing
Eig13_EA.ed.	numeric	13 unique values 0 missing
Eig14_EA	numeric	12 unique values 0 missing
Eig14_EA.bo.	numeric	13 unique values 0 missing
Eig14_EA.ed.	numeric	12 unique values 0 missing
Eig14_EA.ri.	numeric	13 unique values 0 missing
N.075	numeric	4 unique values 0 missing
NaaN	numeric	4 unique values 0 missing
SIC1	numeric	25 unique values 0 missing
SM08_AEA.dm.	numeric	12 unique values 0 missing
SM08_AEA.ri.	numeric	13 unique values 0 missing
SM09_AEA.ri.	numeric	12 unique values 0 missing
SpMin4_Bh.m.	numeric	23 unique values 0 missing
ARR	numeric	11 unique values 0 missing
ATS1m	numeric	24 unique values 0 missing
ATS2m	numeric	24 unique values 0 missing
ATS2s	numeric	25 unique values 0 missing
ATS3m	numeric	25 unique values 0 missing
ATS4m	numeric	24 unique values 0 missing
ATSC5i	numeric	25 unique values 0 missing
BBI	numeric	18 unique values 0 missing
BID	numeric	20 unique values 0 missing
C.	numeric	22 unique values 0 missing
C.024	numeric	9 unique values 0 missing
CATS2D_01_LL	numeric	9 unique values 0 missing
CATS2D_02_LL	numeric	9 unique values 0 missing
CATS2D_06_AL	numeric	7 unique values 0 missing
Chi0_AEA.bo.	numeric	19 unique values 0 missing
Chi0_AEA.dm.	numeric	19 unique values 0 missing
Chi0_AEA.ed.	numeric	19 unique values 0 missing
Chi0_AEA.ri.	numeric	19 unique values 0 missing
Chi0_EA	numeric	19 unique values 0 missing
Chi0_EA.ed.	numeric	20 unique values 0 missing
Chi0_EA.ri.	numeric	24 unique values 0 missing
Chi1_AEA.bo.	numeric	20 unique values 0 missing
Chi1_AEA.dm.	numeric	20 unique values 0 missing
Chi1_AEA.ed.	numeric	20 unique values 0 missing
Chi1_AEA.ri.	numeric	20 unique values 0 missing
Chi1_EA	numeric	20 unique values 0 missing
Chi1_EA.ri.	numeric	24 unique values 0 missing
CID	numeric	19 unique values 0 missing
D.Dtr06	numeric	12 unique values 0 missing
DLS_04	numeric	6 unique values 0 missing
Eig02_AEA.bo.	numeric	21 unique values 0 missing
Eig02_AEA.ri.	numeric	24 unique values 0 missing
Eig02_EA	numeric	19 unique values 0 missing
Eig02_EA.bo.	numeric	22 unique values 0 missing
Eig02_EA.ri.	numeric	23 unique values 0 missing
Eig03_AEA.ed.	numeric	20 unique values 0 missing
Eig04_EA.bo.	numeric	21 unique values 0 missing
Eig05_AEA.bo.	numeric	22 unique values 0 missing
Eig05_AEA.dm.	numeric	23 unique values 0 missing
Eig05_AEA.ed.	numeric	19 unique values 0 missing
Eig05_AEA.ri.	numeric	22 unique values 0 missing
Eig05_EA	numeric	19 unique values 0 missing
Eig05_EA.bo.	numeric	22 unique values 0 missing
Eig05_EA.ed.	numeric	19 unique values 0 missing
Eig05_EA.ri.	numeric	24 unique values 0 missing
Eig06_AEA.bo.	numeric	21 unique values 0 missing
Eig06_AEA.dm.	numeric	23 unique values 0 missing
Eig06_AEA.ed.	numeric	20 unique values 0 missing
Eig06_AEA.ri.	numeric	19 unique values 0 missing
Eig06_EA	numeric	14 unique values 0 missing
Eig06_EA.bo.	numeric	18 unique values 0 missing
Eig06_EA.ed.	numeric	15 unique values 0 missing
Eig06_EA.ri.	numeric	18 unique values 0 missing
Eig07_AEA.bo.	numeric	22 unique values 0 missing
Eig07_AEA.dm.	numeric	23 unique values 0 missing
Eig07_AEA.ed.	numeric	17 unique values 0 missing
Eig07_AEA.ri.	numeric	20 unique values 0 missing
Eig08_AEA.bo.	numeric	16 unique values 0 missing
Eig08_AEA.ed.	numeric	19 unique values 0 missing
Eig08_AEA.ri.	numeric	19 unique values 0 missing
Eig09_AEA.bo.	numeric	18 unique values 0 missing
Eig09_AEA.ed.	numeric	17 unique values 0 missing
Eig10_AEA.bo.	numeric	17 unique values 0 missing
Eig10_AEA.ed.	numeric	14 unique values 0 missing
Eig11_AEA.ed.	numeric	16 unique values 0 missing
Eig12_AEA.ed.	numeric	13 unique values 0 missing
Eig13_AEA.ed.	numeric	13 unique values 0 missing
Eig14_AEA.ed.	numeric	12 unique values 0 missing
Eig15_AEA.ed.	numeric	12 unique values 0 missing
Eta_beta	numeric	22 unique values 0 missing
Eta_betaP	numeric	14 unique values 0 missing
Eta_betaS	numeric	20 unique values 0 missing
Eta_F	numeric	25 unique values 0 missing
Eta_FL	numeric	25 unique values 0 missing
Eta_sh_p	numeric	24 unique values 0 missing
GGI4	numeric	16 unique values 0 missing
GGI5	numeric	16 unique values 0 missing
GMTIV	numeric	25 unique values 0 missing
HDcpx	numeric	20 unique values 0 missing
IC3	numeric	24 unique values 0 missing
IC4	numeric	23 unique values 0 missing
IC5	numeric	23 unique values 0 missing
IDDM	numeric	20 unique values 0 missing
IDM	numeric	20 unique values 0 missing
IVDM	numeric	20 unique values 0 missing
MPC01	numeric	15 unique values 0 missing
MPC02	numeric	18 unique values 0 missing
MPC03	numeric	16 unique values 0 missing
MPC05	numeric	18 unique values 0 missing
MPC06	numeric	18 unique values 0 missing
MPC07	numeric	15 unique values 0 missing
MPC08	numeric	14 unique values 0 missing
MPC09	numeric	13 unique values 0 missing
MPC10	numeric	12 unique values 0 missing
MWC01	numeric	15 unique values 0 missing
MWC02	numeric	18 unique values 0 missing
MWC03	numeric	19 unique values 0 missing
MWC04	numeric	20 unique values 0 missing
MWC05	numeric	20 unique values 0 missing
MWC06	numeric	20 unique values 0 missing
NaaCH	numeric	7 unique values 0 missing
NaasC	numeric	7 unique values 0 missing
nAB	numeric	8 unique values 0 missing
nBM	numeric	12 unique values 0 missing
nBnz	numeric	4 unique values 0 missing
nBO	numeric	15 unique values 0 missing
nC	numeric	16 unique values 0 missing
nCar	numeric	8 unique values 0 missing
nCbH	numeric	8 unique values 0 missing
nCsp2	numeric	10 unique values 0 missing
nR06	numeric	4 unique values 0 missing
PCD	numeric	21 unique values 0 missing
piID	numeric	21 unique values 0 missing
piPC01	numeric	17 unique values 0 missing
piPC02	numeric	21 unique values 0 missing
piPC06	numeric	21 unique values 0 missing
piPC07	numeric	18 unique values 0 missing
piPC08	numeric	14 unique values 0 missing
piPC09	numeric	14 unique values 0 missing
piPC10	numeric	13 unique values 0 missing
Pol	numeric	14 unique values 0 missing
Psi_e_1	numeric	25 unique values 0 missing
P_VSA_MR_6	numeric	22 unique values 0 missing
P_VSA_s_4	numeric	19 unique values 0 missing
RDCHI	numeric	20 unique values 0 missing
RDSQ	numeric	20 unique values 0 missing
S0K	numeric	19 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

305

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

304

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

12.2

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

-0.82

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

-0.4

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

2.67

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

75.5

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

0.07

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2.01

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

1.34

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

MaxKurtosisOfNumericAtts

21.04

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.65

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

18249.12

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

4.5

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

5.92

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-4.41

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.

MaxSkewnessOfNumericAtts

3.39

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.04

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.36

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

21614.28

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-1.65

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

3.27

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

0.72

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

1.77

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

66.42

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.5

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.78

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.74

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

Show all 62 properties