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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1287601

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: CHEMBL1287601 (TID: 103603), and it has 13 rows and 302 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.

304 features

pXC50 (target)	numeric	13 unique values 0 missing
molecule_id (row identifier)	nominal	13 unique values 0 missing
SpMax1_Bh.e.	numeric	13 unique values 0 missing
AAC	numeric	13 unique values 0 missing
D.Dtr05	numeric	11 unique values 0 missing
BIC0	numeric	11 unique values 0 missing
Eig01_AEA.bo.	numeric	10 unique values 0 missing
C.009	numeric	2 unique values 0 missing
Me	numeric	13 unique values 0 missing
C.017	numeric	2 unique values 0 missing
SpMax_AEA.bo.	numeric	10 unique values 0 missing
C.033	numeric	2 unique values 0 missing
CATS2D_04_LL	numeric	5 unique values 0 missing
CATS2D_02_DA	numeric	5 unique values 0 missing
ATS4i	numeric	13 unique values 0 missing
CATS2D_02_PL	numeric	3 unique values 0 missing
ATSC1m	numeric	13 unique values 0 missing
CATS2D_03_LL	numeric	5 unique values 0 missing
ATSC1v	numeric	13 unique values 0 missing
CATS2D_04_AP	numeric	2 unique values 0 missing
ATSC2v	numeric	13 unique values 0 missing
CATS2D_04_PN	numeric	2 unique values 0 missing
ATSC3m	numeric	13 unique values 0 missing
CATS2D_05_AA	numeric	5 unique values 0 missing
ATSC3p	numeric	13 unique values 0 missing
CATS2D_05_AP	numeric	3 unique values 0 missing
ATSC3v	numeric	13 unique values 0 missing
CATS2D_05_DP	numeric	2 unique values 0 missing
ATSC4v	numeric	13 unique values 0 missing
CATS2D_05_LL	numeric	4 unique values 0 missing
ATSC5v	numeric	13 unique values 0 missing
CATS2D_06_AA	numeric	5 unique values 0 missing
GATS3i	numeric	13 unique values 0 missing
CATS2D_06_AL	numeric	6 unique values 0 missing
GATS5s	numeric	13 unique values 0 missing
CATS2D_06_AP	numeric	4 unique values 0 missing
LOC	numeric	13 unique values 0 missing
CATS2D_06_NL	numeric	3 unique values 0 missing
MCD	numeric	12 unique values 0 missing
CATS2D_07_AN	numeric	2 unique values 0 missing
nH	numeric	9 unique values 0 missing
CATS2D_08_AL	numeric	7 unique values 0 missing
P_VSA_e_1	numeric	11 unique values 0 missing
CATS2D_09_AP	numeric	5 unique values 0 missing
P_VSA_m_1	numeric	11 unique values 0 missing
CATS2D_09_DL	numeric	4 unique values 0 missing
P_VSA_p_1	numeric	11 unique values 0 missing
D.Dtr06	numeric	11 unique values 0 missing
P_VSA_s_2	numeric	11 unique values 0 missing
DECC	numeric	13 unique values 0 missing
P_VSA_v_1	numeric	11 unique values 0 missing
Eig01_EA.dm.	numeric	6 unique values 0 missing
SM07_EA.ri.	numeric	13 unique values 0 missing
Eig04_AEA.dm.	numeric	12 unique values 0 missing
SM08_EA.ri.	numeric	13 unique values 0 missing
Eig04_EA.bo.	numeric	13 unique values 0 missing
SM09_EA.ri.	numeric	13 unique values 0 missing
Eig05_AEA.bo.	numeric	13 unique values 0 missing
SM10_EA.ri.	numeric	13 unique values 0 missing
Eig05_EA.bo.	numeric	12 unique values 0 missing
SM11_EA.ri.	numeric	13 unique values 0 missing
Eig09_AEA.bo.	numeric	12 unique values 0 missing
SM12_EA.ri.	numeric	13 unique values 0 missing
Eig09_EA.bo.	numeric	13 unique values 0 missing
SM13_EA.ri.	numeric	13 unique values 0 missing
GATS2i	numeric	13 unique values 0 missing
SpMin2_Bh.s.	numeric	13 unique values 0 missing
GATS4i	numeric	13 unique values 0 missing
SsOH	numeric	13 unique values 0 missing
GATS5m	numeric	13 unique values 0 missing
X2A	numeric	11 unique values 0 missing
GATS6e	numeric	13 unique values 0 missing
SpMAD_AEA.ri.	numeric	13 unique values 0 missing
GATS6s	numeric	13 unique values 0 missing
SpMAD_EA	numeric	13 unique values 0 missing
GATS8i	numeric	13 unique values 0 missing
AECC	numeric	13 unique values 0 missing
H.048	numeric	3 unique values 0 missing
ATS1m	numeric	13 unique values 0 missing
H.052	numeric	5 unique values 0 missing
ATS2m	numeric	13 unique values 0 missing
IC0	numeric	13 unique values 0 missing
ATS7m	numeric	13 unique values 0 missing
IC1	numeric	13 unique values 0 missing
ATS8m	numeric	13 unique values 0 missing
IC2	numeric	13 unique values 0 missing
ATSC8p	numeric	13 unique values 0 missing
ICR	numeric	13 unique values 0 missing
CATS2D_02_LL	numeric	8 unique values 0 missing
IDDE	numeric	13 unique values 0 missing
Chi0_AEA.bo.	numeric	13 unique values 0 missing
MATS3i	numeric	13 unique values 0 missing
Chi0_AEA.dm.	numeric	13 unique values 0 missing
MATS5m	numeric	13 unique values 0 missing
Chi0_AEA.ed.	numeric	13 unique values 0 missing
MATS5v	numeric	13 unique values 0 missing
MATS6e	numeric	13 unique values 0 missing
MATS6s	numeric	13 unique values 0 missing
nN	numeric	6 unique values 0 missing
nN.	numeric	2 unique values 0 missing
nR08	numeric	2 unique values 0 missing
nRCONHR	numeric	2 unique values 0 missing
nR.Ct	numeric	2 unique values 0 missing
NssO	numeric	3 unique values 0 missing
O.060	numeric	4 unique values 0 missing
Psi_e_A	numeric	12 unique values 0 missing
Psi_i_A	numeric	12 unique values 0 missing
P_VSA_LogP_6	numeric	6 unique values 0 missing
P_VSA_s_3	numeric	13 unique values 0 missing
PW3	numeric	13 unique values 0 missing
RBF	numeric	13 unique values 0 missing
SaasC	numeric	10 unique values 0 missing
SIC0	numeric	12 unique values 0 missing
SM02_EA.dm.	numeric	13 unique values 0 missing
SM03_EA.ed.	numeric	13 unique values 0 missing
SM04_EA.dm.	numeric	13 unique values 0 missing
SM05_EA.ed.	numeric	13 unique values 0 missing
SM06_EA.dm.	numeric	13 unique values 0 missing
SM07_EA	numeric	13 unique values 0 missing
SM08_AEA.ed.	numeric	13 unique values 0 missing
SM08_EA	numeric	13 unique values 0 missing
SM08_EA.dm.	numeric	13 unique values 0 missing
SM09_AEA.ed.	numeric	13 unique values 0 missing
SM09_EA	numeric	13 unique values 0 missing
SM10_AEA.ed.	numeric	13 unique values 0 missing
SM10_EA	numeric	13 unique values 0 missing
SM10_EA.dm.	numeric	13 unique values 0 missing
SM11_AEA.ed.	numeric	13 unique values 0 missing
SM12_EA.dm.	numeric	13 unique values 0 missing
SM14_AEA.ri.	numeric	13 unique values 0 missing
SM14_EA.bo.	numeric	13 unique values 0 missing
SM14_EA.dm.	numeric	10 unique values 0 missing
SM15_AEA.ri.	numeric	12 unique values 0 missing
SM15_EA.bo.	numeric	13 unique values 0 missing
SpMAD_EA.ri.	numeric	13 unique values 0 missing
SpMax1_Bh.p.	numeric	12 unique values 0 missing
SpMax2_Bh.e.	numeric	13 unique values 0 missing
SpMax2_Bh.i.	numeric	13 unique values 0 missing
SpMax2_Bh.m.	numeric	12 unique values 0 missing
SpMax2_Bh.v.	numeric	13 unique values 0 missing
SpMax3_Bh.e.	numeric	11 unique values 0 missing
SpMax3_Bh.i.	numeric	12 unique values 0 missing
SpMax3_Bh.v.	numeric	13 unique values 0 missing
SpMax5_Bh.m.	numeric	12 unique values 0 missing
SpMax_EA.dm.	numeric	6 unique values 0 missing
SpMin1_Bh.m.	numeric	11 unique values 0 missing
SpMin2_Bh.e.	numeric	12 unique values 0 missing
SpMin2_Bh.i.	numeric	11 unique values 0 missing
SpMin2_Bh.m.	numeric	12 unique values 0 missing
SpMin2_Bh.p.	numeric	13 unique values 0 missing
SpMin2_Bh.v.	numeric	12 unique values 0 missing
SpMin3_Bh.m.	numeric	12 unique values 0 missing
SpMin3_Bh.p.	numeric	13 unique values 0 missing
SpMin3_Bh.s.	numeric	13 unique values 0 missing
SssO	numeric	6 unique values 0 missing
Vindex	numeric	12 unique values 0 missing
Xindex	numeric	12 unique values 0 missing
Yindex	numeric	12 unique values 0 missing
CATS2D_03_NL	numeric	3 unique values 0 missing
CATS2D_04_AN	numeric	3 unique values 0 missing
CATS2D_04_DL	numeric	5 unique values 0 missing
CATS2D_06_LL	numeric	3 unique values 0 missing
CATS2D_08_NL	numeric	2 unique values 0 missing
CATS2D_09_LL	numeric	5 unique values 0 missing
CIC3	numeric	13 unique values 0 missing
CIC4	numeric	13 unique values 0 missing
CIC5	numeric	13 unique values 0 missing
D.Dtr08	numeric	6 unique values 0 missing
Eig01_AEA.ed.	numeric	9 unique values 0 missing
Eig01_AEA.ri.	numeric	10 unique values 0 missing
Eig01_EA	numeric	10 unique values 0 missing
Eig01_EA.ed.	numeric	10 unique values 0 missing
Eig02_AEA.ed.	numeric	13 unique values 0 missing
Eig02_AEA.ri.	numeric	13 unique values 0 missing
Eig02_EA	numeric	13 unique values 0 missing
Eig02_EA.bo.	numeric	13 unique values 0 missing
Eig02_EA.ed.	numeric	13 unique values 0 missing
Eta_beta	numeric	12 unique values 0 missing
Eta_sh_x	numeric	6 unique values 0 missing
GATS1e	numeric	13 unique values 0 missing
GATS1s	numeric	13 unique values 0 missing
GATS2v	numeric	13 unique values 0 missing
GATS6v	numeric	12 unique values 0 missing
GNar	numeric	13 unique values 0 missing
IVDE	numeric	12 unique values 0 missing
MATS1e	numeric	13 unique values 0 missing
MATS1m	numeric	13 unique values 0 missing
MATS1s	numeric	13 unique values 0 missing
MATS2m	numeric	12 unique values 0 missing
MATS3p	numeric	13 unique values 0 missing
MATS6v	numeric	13 unique values 0 missing
MPC09	numeric	13 unique values 0 missing
nCbH	numeric	3 unique values 0 missing
nCIC	numeric	5 unique values 0 missing
nCIR	numeric	6 unique values 0 missing
PDI	numeric	12 unique values 0 missing
piID	numeric	13 unique values 0 missing
piPC03	numeric	13 unique values 0 missing
piPC04	numeric	13 unique values 0 missing
piPC05	numeric	13 unique values 0 missing
piPC06	numeric	13 unique values 0 missing
piPC07	numeric	13 unique values 0 missing
piPC08	numeric	13 unique values 0 missing
piPC09	numeric	13 unique values 0 missing
piPC10	numeric	12 unique values 0 missing
P_VSA_e_2	numeric	13 unique values 0 missing
P_VSA_i_2	numeric	13 unique values 0 missing
P_VSA_p_3	numeric	13 unique values 0 missing
P_VSA_s_4	numeric	12 unique values 0 missing
P_VSA_v_3	numeric	13 unique values 0 missing
Rperim	numeric	8 unique values 0 missing
SIC3	numeric	12 unique values 0 missing
SIC4	numeric	12 unique values 0 missing
SIC5	numeric	12 unique values 0 missing
SM03_EA.bo.	numeric	12 unique values 0 missing
SM04_EA.bo.	numeric	13 unique values 0 missing
SM05_EA.bo.	numeric	13 unique values 0 missing
SM06_EA.bo.	numeric	13 unique values 0 missing
SM06_EA.ed.	numeric	13 unique values 0 missing
SM07_EA.bo.	numeric	13 unique values 0 missing
SM07_EA.ed.	numeric	13 unique values 0 missing
SM08_EA.bo.	numeric	13 unique values 0 missing
SM09_AEA.bo.	numeric	10 unique values 0 missing
SM10_AEA.bo.	numeric	13 unique values 0 missing
SM10_AEA.dm.	numeric	10 unique values 0 missing
SM11_AEA.dm.	numeric	13 unique values 0 missing
SM11_EA	numeric	13 unique values 0 missing
SM12_AEA.ed.	numeric	13 unique values 0 missing
SM12_AEA.ri.	numeric	13 unique values 0 missing
SM12_EA	numeric	13 unique values 0 missing
SM13_AEA.ed.	numeric	13 unique values 0 missing
SM14_AEA.ed.	numeric	13 unique values 0 missing
SM15_AEA.ed.	numeric	13 unique values 0 missing
SM15_EA.ed.	numeric	13 unique values 0 missing
SpDiam_AEA.dm.	numeric	10 unique values 0 missing
SpDiam_AEA.ed.	numeric	11 unique values 0 missing
SpDiam_EA	numeric	10 unique values 0 missing
SpDiam_EA.dm.	numeric	7 unique values 0 missing
SpDiam_EA.ed.	numeric	10 unique values 0 missing
SpDiam_EA.ri.	numeric	12 unique values 0 missing
SpMax1_Bh.i.	numeric	13 unique values 0 missing
SpMax2_Bh.p.	numeric	13 unique values 0 missing
SpMax_AEA.ed.	numeric	9 unique values 0 missing
SpMax_AEA.ri.	numeric	10 unique values 0 missing
SpMax_EA	numeric	10 unique values 0 missing
SpMax_EA.ed.	numeric	10 unique values 0 missing
SpMin1_Bh.p.	numeric	10 unique values 0 missing
SpMin1_Bh.v.	numeric	13 unique values 0 missing
TRS	numeric	8 unique values 0 missing
X1A	numeric	10 unique values 0 missing
SpMAD_AEA.bo.	numeric	11 unique values 0 missing
SpMin3_Bh.e.	numeric	12 unique values 0 missing
ATS6p	numeric	13 unique values 0 missing
ATS6v	numeric	13 unique values 0 missing
ATSC6i	numeric	13 unique values 0 missing
Eig03_AEA.bo.	numeric	13 unique values 0 missing
GATS2p	numeric	13 unique values 0 missing
GATS4p	numeric	13 unique values 0 missing
GATS4v	numeric	13 unique values 0 missing
GATS5e	numeric	13 unique values 0 missing
MPC08	numeric	12 unique values 0 missing
MPC10	numeric	12 unique values 0 missing
P_VSA_MR_6	numeric	12 unique values 0 missing
SpMAD_EA.ed.	numeric	13 unique values 0 missing
SpMax3_Bh.m.	numeric	13 unique values 0 missing
SpMax3_Bh.p.	numeric	13 unique values 0 missing
ATS3e	numeric	13 unique values 0 missing
ATS3i	numeric	13 unique values 0 missing
ATS3p	numeric	13 unique values 0 missing
ATS4e	numeric	13 unique values 0 missing
ATSC3i	numeric	13 unique values 0 missing
ATSC4m	numeric	13 unique values 0 missing
ATSC4p	numeric	13 unique values 0 missing
CATS2D_08_LL	numeric	3 unique values 0 missing
CIC0	numeric	13 unique values 0 missing
Eig04_AEA.ed.	numeric	13 unique values 0 missing
Eig04_EA.ed.	numeric	13 unique values 0 missing
GGI3	numeric	11 unique values 0 missing
SM04_EA.ed.	numeric	13 unique values 0 missing
SM05_AEA.ed.	numeric	13 unique values 0 missing
SM05_EA	numeric	13 unique values 0 missing
SM05_EA.ri.	numeric	13 unique values 0 missing
SM06_AEA.ed.	numeric	13 unique values 0 missing
SM06_EA	numeric	13 unique values 0 missing
SM06_EA.ri.	numeric	13 unique values 0 missing
SM07_AEA.ed.	numeric	13 unique values 0 missing
SM13_AEA.dm.	numeric	13 unique values 0 missing
SpMin1_Bh.e.	numeric	12 unique values 0 missing
SpMin1_Bh.i.	numeric	12 unique values 0 missing
SpMin3_Bh.i.	numeric	11 unique values 0 missing
SpMin3_Bh.v.	numeric	12 unique values 0 missing
SM13_EA	numeric	13 unique values 0 missing
SM14_EA	numeric	13 unique values 0 missing
Eig02_AEA.bo.	numeric	13 unique values 0 missing
Eta_epsi_A	numeric	13 unique values 0 missing
CATS2D_05_DL	numeric	5 unique values 0 missing
ATS5m	numeric	13 unique values 0 missing
CIC2	numeric	13 unique values 0 missing
GGI5	numeric	13 unique values 0 missing
SpMax6_Bh.m.	numeric	13 unique values 0 missing
GATS6i	numeric	13 unique values 0 missing
GATS6p	numeric	13 unique values 0 missing
GATS7s	numeric	13 unique values 0 missing
MATS5e	numeric	13 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

304

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

303

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

23.38

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.97

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

-0.56

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.54

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

3.66

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

-0.69

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2.06

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.58

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

MaxKurtosisOfNumericAtts

7.99

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.12

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

172.94

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

2.49

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

8.93

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.71

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

2.52

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.02

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.14

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

86.22

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.27

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.34

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

1.11

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

1.4

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

10.4

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.48

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.23

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.23

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

Show all 62 properties