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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2146300

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: CHEMBL2146300 (TID: 105128), and it has 31 rows and 247 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.

249 features

pXC50 (target)	numeric	15 unique values 0 missing
molecule_id (row identifier)	nominal	31 unique values 0 missing
SpMin1_Bh.m.	numeric	22 unique values 0 missing
PCR	numeric	27 unique values 0 missing
SpMin1_Bh.e.	numeric	23 unique values 0 missing
SpMin1_Bh.v.	numeric	25 unique values 0 missing
SpMin1_Bh.p.	numeric	25 unique values 0 missing
Eig06_AEA.dm.	numeric	25 unique values 0 missing
Eig10_AEA.dm.	numeric	25 unique values 0 missing
SpMin2_Bh.p.	numeric	25 unique values 0 missing
JGI3	numeric	15 unique values 0 missing
MATS4e	numeric	28 unique values 0 missing
CATS2D_05_LL	numeric	14 unique values 0 missing
ATSC5v	numeric	30 unique values 0 missing
CIC0	numeric	28 unique values 0 missing
GATS6m	numeric	29 unique values 0 missing
MATS4s	numeric	29 unique values 0 missing
SpMAD_AEA.ed.	numeric	25 unique values 0 missing
SpMAD_AEA.ri.	numeric	24 unique values 0 missing
JGI9	numeric	10 unique values 0 missing
Eta_sh_p	numeric	27 unique values 0 missing
PCD	numeric	28 unique values 0 missing
C.039	numeric	2 unique values 0 missing
N.071	numeric	3 unique values 0 missing
nArCO	numeric	2 unique values 0 missing
nArNR2	numeric	3 unique values 0 missing
nC..N.N2	numeric	2 unique values 0 missing
ATSC1v	numeric	30 unique values 0 missing
MATS1m	numeric	26 unique values 0 missing
P_VSA_e_1	numeric	17 unique values 0 missing
P_VSA_LogP_7	numeric	21 unique values 0 missing
P_VSA_m_1	numeric	17 unique values 0 missing
P_VSA_p_1	numeric	19 unique values 0 missing
P_VSA_s_2	numeric	17 unique values 0 missing
P_VSA_v_1	numeric	17 unique values 0 missing
SpMin7_Bh.s.	numeric	25 unique values 0 missing
GATS2e	numeric	29 unique values 0 missing
JGI2	numeric	21 unique values 0 missing
SpMin1_Bh.s.	numeric	26 unique values 0 missing
SpMin2_Bh.v.	numeric	26 unique values 0 missing
SpMin8_Bh.m.	numeric	27 unique values 0 missing
CATS2D_02_DA	numeric	5 unique values 0 missing
CATS2D_04_LL	numeric	12 unique values 0 missing
ATSC2p	numeric	30 unique values 0 missing
ATSC2v	numeric	30 unique values 0 missing
ATSC3p	numeric	30 unique values 0 missing
ATSC3v	numeric	30 unique values 0 missing
ATSC4v	numeric	30 unique values 0 missing
MATS4m	numeric	29 unique values 0 missing
nH	numeric	17 unique values 0 missing
SpMax3_Bh.v.	numeric	29 unique values 0 missing
N.	numeric	21 unique values 0 missing
SIC0	numeric	23 unique values 0 missing
SpMin5_Bh.s.	numeric	25 unique values 0 missing
GATS2m	numeric	30 unique values 0 missing
ATSC1m	numeric	30 unique values 0 missing
ATSC2m	numeric	30 unique values 0 missing
Eig03_EA.ri.	numeric	27 unique values 0 missing
Eig06_AEA.ri.	numeric	23 unique values 0 missing
Eig06_EA.ri.	numeric	22 unique values 0 missing
SpMax6_Bh.e.	numeric	28 unique values 0 missing
SpMax6_Bh.i.	numeric	25 unique values 0 missing
SpMax6_Bh.p.	numeric	28 unique values 0 missing
SpMax6_Bh.v.	numeric	28 unique values 0 missing
SpMin5_Bh.m.	numeric	30 unique values 0 missing
SpMin6_Bh.e.	numeric	25 unique values 0 missing
SpMin6_Bh.i.	numeric	25 unique values 0 missing
SpMin6_Bh.m.	numeric	24 unique values 0 missing
SpMin6_Bh.p.	numeric	26 unique values 0 missing
SpMin6_Bh.s.	numeric	27 unique values 0 missing
SpMin6_Bh.v.	numeric	23 unique values 0 missing
BIC0	numeric	21 unique values 0 missing
IC4	numeric	28 unique values 0 missing
IC5	numeric	28 unique values 0 missing
JGI5	numeric	17 unique values 0 missing
X5v	numeric	30 unique values 0 missing
N.074	numeric	3 unique values 0 missing
PW3	numeric	21 unique values 0 missing
Eta_sh_y	numeric	28 unique values 0 missing
SpMin2_Bh.m.	numeric	25 unique values 0 missing
X4A	numeric	17 unique values 0 missing
H.	numeric	26 unique values 0 missing
ATS5v	numeric	30 unique values 0 missing
X.	numeric	15 unique values 0 missing
X4Av	numeric	19 unique values 0 missing
Eig05_AEA.dm.	numeric	23 unique values 0 missing
D.Dtr06	numeric	27 unique values 0 missing
Eta_beta	numeric	24 unique values 0 missing
Eta_FL	numeric	30 unique values 0 missing
SpMax2_Bh.i.	numeric	24 unique values 0 missing
SpMin1_Bh.i.	numeric	20 unique values 0 missing
SpMin8_Bh.s.	numeric	30 unique values 0 missing
ATSC7m	numeric	30 unique values 0 missing
CATS2D_02_DL	numeric	6 unique values 0 missing
NdNH	numeric	2 unique values 0 missing
piPC04	numeric	28 unique values 0 missing
SdNH	numeric	14 unique values 0 missing
SpMin2_Bh.s.	numeric	27 unique values 0 missing
P_VSA_m_2	numeric	30 unique values 0 missing
GATS1m	numeric	29 unique values 0 missing
GATS5m	numeric	29 unique values 0 missing
ON1V	numeric	28 unique values 0 missing
SpMax3_Bh.i.	numeric	24 unique values 0 missing
SpMAD_EA.ed.	numeric	26 unique values 0 missing
ATS2p	numeric	30 unique values 0 missing
ATSC3i	numeric	30 unique values 0 missing
HNar	numeric	20 unique values 0 missing
nC	numeric	14 unique values 0 missing
SpMax5_Bh.e.	numeric	30 unique values 0 missing
SpMax5_Bh.i.	numeric	27 unique values 0 missing
SpMax5_Bh.p.	numeric	30 unique values 0 missing
SpMax5_Bh.v.	numeric	29 unique values 0 missing
X1Per	numeric	28 unique values 0 missing
X1sol	numeric	29 unique values 0 missing
C.041	numeric	2 unique values 0 missing
MATS5e	numeric	28 unique values 0 missing
MATS5s	numeric	29 unique values 0 missing
piPC06	numeric	28 unique values 0 missing
piPC07	numeric	27 unique values 0 missing
piPC08	numeric	28 unique values 0 missing
piPC09	numeric	28 unique values 0 missing
piPC10	numeric	28 unique values 0 missing
SpMax1_Bh.p.	numeric	26 unique values 0 missing
SpMax1_Bh.v.	numeric	28 unique values 0 missing
SpMin4_Bh.s.	numeric	29 unique values 0 missing
ATS1e	numeric	29 unique values 0 missing
ATS1v	numeric	30 unique values 0 missing
ATS2v	numeric	30 unique values 0 missing
ATS4p	numeric	30 unique values 0 missing
ATSC1p	numeric	30 unique values 0 missing
ATSC4i	numeric	28 unique values 0 missing
D.Dtr09	numeric	15 unique values 0 missing
Eig14_EA	numeric	22 unique values 0 missing
Eig14_EA.bo.	numeric	28 unique values 0 missing
Eig14_EA.ed.	numeric	25 unique values 0 missing
Eig14_EA.ri.	numeric	28 unique values 0 missing
Eta_alpha	numeric	28 unique values 0 missing
nBT	numeric	19 unique values 0 missing
P_VSA_e_2	numeric	30 unique values 0 missing
Rperim	numeric	12 unique values 0 missing
SM08_AEA.dm.	numeric	22 unique values 0 missing
SM09_AEA.ri.	numeric	25 unique values 0 missing
SpMax7_Bh.e.	numeric	25 unique values 0 missing
SpMax7_Bh.p.	numeric	27 unique values 0 missing
SpMax7_Bh.v.	numeric	27 unique values 0 missing
SpMin2_Bh.e.	numeric	21 unique values 0 missing
SpMin2_Bh.i.	numeric	20 unique values 0 missing
SRW09	numeric	14 unique values 0 missing
TIC3	numeric	28 unique values 0 missing
TIC4	numeric	28 unique values 0 missing
TIC5	numeric	28 unique values 0 missing
VAR	numeric	26 unique values 0 missing
X1Kup	numeric	30 unique values 0 missing
X1MulPer	numeric	28 unique values 0 missing
ATS5m	numeric	30 unique values 0 missing
ATS6m	numeric	30 unique values 0 missing
BLI	numeric	30 unique values 0 missing
PW2	numeric	19 unique values 0 missing
X1Av	numeric	27 unique values 0 missing
GATS2v	numeric	30 unique values 0 missing
Eig01_AEA.dm.	numeric	24 unique values 0 missing
SpDiam_AEA.dm.	numeric	24 unique values 0 missing
SpMax_AEA.dm.	numeric	24 unique values 0 missing
S0K	numeric	23 unique values 0 missing
BID	numeric	20 unique values 0 missing
IVDM	numeric	23 unique values 0 missing
MPC01	numeric	15 unique values 0 missing
MWC01	numeric	15 unique values 0 missing
nBO	numeric	15 unique values 0 missing
nSK	numeric	15 unique values 0 missing
SNar	numeric	22 unique values 0 missing
SRW02	numeric	15 unique values 0 missing
X0	numeric	23 unique values 0 missing
Xt	numeric	20 unique values 0 missing
Chi1_EA.ri.	numeric	29 unique values 0 missing
Eig14_AEA.dm.	numeric	25 unique values 0 missing
piPC01	numeric	23 unique values 0 missing
SCBO	numeric	23 unique values 0 missing
SpAD_AEA.dm.	numeric	30 unique values 0 missing
SpMin8_Bh.v.	numeric	28 unique values 0 missing
GATS1e	numeric	29 unique values 0 missing
SpMaxA_AEA.ed.	numeric	23 unique values 0 missing
SpMaxA_EA	numeric	19 unique values 0 missing
SpMaxA_EA.ed.	numeric	24 unique values 0 missing
SpMin8_Bh.e.	numeric	24 unique values 0 missing
SpMin8_Bh.p.	numeric	29 unique values 0 missing
Eig13_AEA.ri.	numeric	24 unique values 0 missing
Eig13_EA.ri.	numeric	25 unique values 0 missing
SpMax4_Bh.e.	numeric	29 unique values 0 missing
SpMax4_Bh.i.	numeric	27 unique values 0 missing
SpMax4_Bh.p.	numeric	29 unique values 0 missing
SpMax4_Bh.v.	numeric	30 unique values 0 missing
CENT	numeric	27 unique values 0 missing
Chi0_AEA.bo.	numeric	26 unique values 0 missing
Chi0_AEA.dm.	numeric	26 unique values 0 missing
Chi0_AEA.ed.	numeric	26 unique values 0 missing
Chi0_AEA.ri.	numeric	26 unique values 0 missing
Chi0_EA	numeric	26 unique values 0 missing
Chi0_EA.bo.	numeric	28 unique values 0 missing
Chi0_EA.ed.	numeric	27 unique values 0 missing
Chi0_EA.ri.	numeric	29 unique values 0 missing
Chi1_AEA.bo.	numeric	27 unique values 0 missing
Chi1_AEA.dm.	numeric	27 unique values 0 missing
Chi1_AEA.ed.	numeric	27 unique values 0 missing
Chi1_AEA.ri.	numeric	27 unique values 0 missing
Chi1_EA	numeric	27 unique values 0 missing
Chi1_EA.ed.	numeric	26 unique values 0 missing
CID	numeric	25 unique values 0 missing
Eig09_AEA.dm.	numeric	28 unique values 0 missing
Eig11_AEA.bo.	numeric	24 unique values 0 missing
Eig11_AEA.ri.	numeric	28 unique values 0 missing
Eig11_EA	numeric	25 unique values 0 missing
Eig11_EA.bo.	numeric	24 unique values 0 missing
Eig11_EA.ri.	numeric	27 unique values 0 missing
Eig12_AEA.bo.	numeric	21 unique values 0 missing
Eig12_EA	numeric	23 unique values 0 missing
Eig12_EA.bo.	numeric	23 unique values 0 missing
Eig12_EA.ed.	numeric	22 unique values 0 missing
Eig13_AEA.dm.	numeric	25 unique values 0 missing
Eig13_EA	numeric	21 unique values 0 missing
Eig14_AEA.bo.	numeric	27 unique values 0 missing
Eig14_AEA.ed.	numeric	21 unique values 0 missing
Eig14_AEA.ri.	numeric	26 unique values 0 missing
HDcpx	numeric	25 unique values 0 missing
IDDM	numeric	26 unique values 0 missing
IDET	numeric	27 unique values 0 missing
IDM	numeric	27 unique values 0 missing
LPRS	numeric	27 unique values 0 missing
ON1	numeric	24 unique values 0 missing
Psi_e_0	numeric	30 unique values 0 missing
Psi_i_0	numeric	30 unique values 0 missing
Psi_i_1	numeric	30 unique values 0 missing
SM02_AEA.bo.	numeric	26 unique values 0 missing
SM05_AEA.dm.	numeric	25 unique values 0 missing
SM06_AEA.dm.	numeric	23 unique values 0 missing
SM07_AEA.dm.	numeric	21 unique values 0 missing
SM07_AEA.ri.	numeric	22 unique values 0 missing
SpAD_AEA.bo.	numeric	28 unique values 0 missing
SpAD_AEA.ri.	numeric	29 unique values 0 missing
SpAD_EA	numeric	27 unique values 0 missing
SpAD_EA.bo.	numeric	28 unique values 0 missing
SpAD_EA.ri.	numeric	29 unique values 0 missing
SpMax8_Bh.e.	numeric	25 unique values 0 missing
SpMax8_Bh.i.	numeric	26 unique values 0 missing
SpMaxA_AEA.bo.	numeric	22 unique values 0 missing
SpMaxA_AEA.ri.	numeric	21 unique values 0 missing
Sv	numeric	30 unique values 0 missing
X1	numeric	25 unique values 0 missing
X1Mad	numeric	29 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

249

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

248

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile2KurtosisOfNumericAtts

-1.21

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

Dimensionality

8.03

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

3.15

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.

MeanSkewnessOfNumericAtts

0.23

Mean skewness among attributes of the numeric type.

Quartile2MutualInformation

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

12.06

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.18

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.5

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2.14

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.26

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

8.09

Maximum kurtosis among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

-0.67

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

1349.12

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.6

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

10.05

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-2.62

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.4

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxNominalAttDistinctValues

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

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.52

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

1.7

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-1.49

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

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

MaxStdDevOfNumericAtts

836.4

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.87

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.

MeanAttributeEntropy

Average entropy of the attributes.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanKurtosisOfNumericAtts

-0.7

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.01

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

29.48

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.2

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

AutoCorrelation

0.83

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among 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.

Show all 62 properties