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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3799

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: CHEMBL3799 (TID: 19903), and it has 47 rows and 309 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.

311 features

pXC50 (target)	numeric	41 unique values 0 missing
molecule_id (row identifier)	nominal	47 unique values 0 missing
SM02_AEA.dm.	numeric	33 unique values 0 missing
ATS1s	numeric	40 unique values 0 missing
SM02_EA	numeric	29 unique values 0 missing
ATS4s	numeric	41 unique values 0 missing
SM02_EA.ri.	numeric	39 unique values 0 missing
ATS5s	numeric	40 unique values 0 missing
SM03_AEA.bo.	numeric	37 unique values 0 missing
ATSC7s	numeric	41 unique values 0 missing
SM03_EA.ri.	numeric	34 unique values 0 missing
ATSC8s	numeric	41 unique values 0 missing
SM04_AEA.dm.	numeric	29 unique values 0 missing
DLS_02	numeric	6 unique values 0 missing
SM04_EA.ri.	numeric	39 unique values 0 missing
Eta_F	numeric	41 unique values 0 missing
SM05_AEA.dm.	numeric	25 unique values 0 missing
GGI5	numeric	36 unique values 0 missing
SM05_AEA.ri.	numeric	31 unique values 0 missing
GGI6	numeric	35 unique values 0 missing
SM05_EA.ri.	numeric	37 unique values 0 missing
MAXDP	numeric	40 unique values 0 missing
SM06_AEA.ri.	numeric	30 unique values 0 missing
P_VSA_s_6	numeric	32 unique values 0 missing
SM06_EA.ri.	numeric	39 unique values 0 missing
SdO	numeric	40 unique values 0 missing
SM07_AEA.ri.	numeric	33 unique values 0 missing
SpMax5_Bh.e.	numeric	38 unique values 0 missing
SMTI	numeric	37 unique values 0 missing
SpMax5_Bh.p.	numeric	35 unique values 0 missing
SMTIV	numeric	41 unique values 0 missing
SpMax5_Bh.v.	numeric	38 unique values 0 missing
Sp	numeric	40 unique values 0 missing
SpMax7_Bh.s.	numeric	29 unique values 0 missing
SpAD_AEA.bo.	numeric	40 unique values 0 missing
SpMax8_Bh.s.	numeric	29 unique values 0 missing
SpAD_AEA.dm.	numeric	41 unique values 0 missing
SpMin5_Bh.e.	numeric	38 unique values 0 missing
SpAD_AEA.ed.	numeric	37 unique values 0 missing
SpMin5_Bh.i.	numeric	38 unique values 0 missing
SpAD_AEA.ri.	numeric	40 unique values 0 missing
ATS2s	numeric	40 unique values 0 missing
SpAD_EA	numeric	37 unique values 0 missing
ATS3s	numeric	40 unique values 0 missing
SpAD_EA.ed.	numeric	37 unique values 0 missing
ATS6s	numeric	40 unique values 0 missing
SpAD_EA.ri.	numeric	40 unique values 0 missing
ATS7s	numeric	40 unique values 0 missing
SpMax6_Bh.e.	numeric	39 unique values 0 missing
ATS8m	numeric	39 unique values 0 missing
SpMax6_Bh.i.	numeric	38 unique values 0 missing
ATS8s	numeric	40 unique values 0 missing
SpMax6_Bh.m.	numeric	36 unique values 0 missing
ATSC5s	numeric	41 unique values 0 missing
SpMax6_Bh.p.	numeric	38 unique values 0 missing
ATSC6s	numeric	41 unique values 0 missing
SpMax6_Bh.v.	numeric	37 unique values 0 missing
ATSC7e	numeric	41 unique values 0 missing
SpMax7_Bh.m.	numeric	38 unique values 0 missing
ATSC8e	numeric	41 unique values 0 missing
SpMax7_Bh.p.	numeric	34 unique values 0 missing
BAC	numeric	30 unique values 0 missing
SpMax7_Bh.v.	numeric	35 unique values 0 missing
CENT	numeric	37 unique values 0 missing
SpMin6_Bh.e.	numeric	39 unique values 0 missing
DELS	numeric	41 unique values 0 missing
SpMin6_Bh.i.	numeric	39 unique values 0 missing
DLS_03	numeric	5 unique values 0 missing
SpMin6_Bh.m.	numeric	33 unique values 0 missing
DLS_cons	numeric	19 unique values 0 missing
SpMin6_Bh.p.	numeric	37 unique values 0 missing
Dz	numeric	36 unique values 0 missing
SpMin6_Bh.v.	numeric	36 unique values 0 missing
Eig02_AEA.dm.	numeric	31 unique values 0 missing
SpMin7_Bh.e.	numeric	35 unique values 0 missing
Eig02_EA.dm.	numeric	25 unique values 0 missing
SpMin7_Bh.m.	numeric	32 unique values 0 missing
Eig03_AEA.dm.	numeric	33 unique values 0 missing
SpMin7_Bh.p.	numeric	35 unique values 0 missing
Eig04_AEA.dm.	numeric	36 unique values 0 missing
SpMin7_Bh.s.	numeric	30 unique values 0 missing
Eig05_EA.dm.	numeric	21 unique values 0 missing
SpMin7_Bh.v.	numeric	32 unique values 0 missing
Eig10_AEA.dm.	numeric	37 unique values 0 missing
SRW02	numeric	27 unique values 0 missing
Eta_B	numeric	34 unique values 0 missing
SRW04	numeric	32 unique values 0 missing
Eta_epsi	numeric	40 unique values 0 missing
Sv	numeric	40 unique values 0 missing
GGI1	numeric	19 unique values 0 missing
TIC1	numeric	40 unique values 0 missing
GGI10	numeric	33 unique values 0 missing
TIC2	numeric	40 unique values 0 missing
GGI3	numeric	30 unique values 0 missing
TIC3	numeric	40 unique values 0 missing
GGI4	numeric	35 unique values 0 missing
TIC4	numeric	40 unique values 0 missing
GGI7	numeric	35 unique values 0 missing
TIC5	numeric	39 unique values 0 missing
GGI8	numeric	36 unique values 0 missing
UNIP	numeric	36 unique values 0 missing
GGI9	numeric	33 unique values 0 missing
VAR	numeric	35 unique values 0 missing
IAC	numeric	40 unique values 0 missing
VvdwMG	numeric	40 unique values 0 missing
IC5	numeric	39 unique values 0 missing
VvdwZAZ	numeric	40 unique values 0 missing
IDDE	numeric	34 unique values 0 missing
Vx	numeric	40 unique values 0 missing
nHet	numeric	18 unique values 0 missing
ON0	numeric	32 unique values 0 missing
PHI	numeric	40 unique values 0 missing
piPC01	numeric	34 unique values 0 missing
Psi_i_s	numeric	40 unique values 0 missing
P_VSA_i_3	numeric	39 unique values 0 missing
P_VSA_LogP_2	numeric	35 unique values 0 missing
P_VSA_MR_2	numeric	33 unique values 0 missing
S1K	numeric	40 unique values 0 missing
S2K	numeric	40 unique values 0 missing
S3K	numeric	40 unique values 0 missing
SAtot	numeric	40 unique values 0 missing
SCBO	numeric	34 unique values 0 missing
SpAD_EA.bo.	numeric	40 unique values 0 missing
SpAD_EA.dm.	numeric	37 unique values 0 missing
SPI	numeric	37 unique values 0 missing
SpMax5_Bh.i.	numeric	38 unique values 0 missing
SpMax5_Bh.m.	numeric	36 unique values 0 missing
SpMax6_Bh.s.	numeric	26 unique values 0 missing
SpMax8_Bh.m.	numeric	34 unique values 0 missing
SpMin5_Bh.m.	numeric	39 unique values 0 missing
SpMin5_Bh.p.	numeric	37 unique values 0 missing
SpMin5_Bh.v.	numeric	35 unique values 0 missing
TIC0	numeric	40 unique values 0 missing
TIE	numeric	41 unique values 0 missing
Uindex	numeric	37 unique values 0 missing
X0	numeric	35 unique values 0 missing
X0sol	numeric	35 unique values 0 missing
X2sol	numeric	35 unique values 0 missing
ATS5m	numeric	41 unique values 0 missing
ATS5v	numeric	41 unique values 0 missing
ATS6m	numeric	41 unique values 0 missing
ATS6p	numeric	39 unique values 0 missing
ATS6v	numeric	41 unique values 0 missing
ATS7m	numeric	40 unique values 0 missing
ATS7p	numeric	39 unique values 0 missing
ATS7v	numeric	41 unique values 0 missing
ATS8p	numeric	41 unique values 0 missing
ATS8v	numeric	41 unique values 0 missing
ATSC4s	numeric	41 unique values 0 missing
C.040	numeric	12 unique values 0 missing
CIC0	numeric	40 unique values 0 missing
CIC1	numeric	39 unique values 0 missing
Eig03_AEA.ri.	numeric	33 unique values 0 missing
Eig03_EA.ri.	numeric	34 unique values 0 missing
Eig05_AEA.bo.	numeric	32 unique values 0 missing
Eig05_EA.bo.	numeric	32 unique values 0 missing
Eig11_AEA.bo.	numeric	33 unique values 0 missing
Eig11_EA.bo.	numeric	33 unique values 0 missing
Eta_FL	numeric	40 unique values 0 missing
HDcpx	numeric	35 unique values 0 missing
ON1	numeric	34 unique values 0 missing
P_VSA_e_5	numeric	25 unique values 0 missing
P_VSA_i_2	numeric	40 unique values 0 missing
P_VSA_LogP_4	numeric	25 unique values 0 missing
P_VSA_p_3	numeric	40 unique values 0 missing
P_VSA_v_3	numeric	40 unique values 0 missing
RCI	numeric	9 unique values 0 missing
SAacc	numeric	36 unique values 0 missing
SM15_AEA.ri.	numeric	32 unique values 0 missing
SpMax3_Bh.s.	numeric	20 unique values 0 missing
SpMax4_Bh.p.	numeric	35 unique values 0 missing
SpMax4_Bh.v.	numeric	39 unique values 0 missing
SpMin2_Bh.v.	numeric	23 unique values 0 missing
Eig06_AEA.dm.	numeric	39 unique values 0 missing
Eta_F_A	numeric	41 unique values 0 missing
Eta_sh_p	numeric	31 unique values 0 missing
SpMin2_Bh.s.	numeric	32 unique values 0 missing
ATSC3e	numeric	40 unique values 0 missing
ATSC5e	numeric	41 unique values 0 missing
CATS2D_07_AL	numeric	17 unique values 0 missing
Eig04_AEA.bo.	numeric	30 unique values 0 missing
Eig04_AEA.ri.	numeric	34 unique values 0 missing
Eig06_EA.dm.	numeric	23 unique values 0 missing
Eig13_AEA.bo.	numeric	28 unique values 0 missing
Eig13_EA.bo.	numeric	31 unique values 0 missing
Eta_beta	numeric	39 unique values 0 missing
GATS7v	numeric	37 unique values 0 missing
MATS7v	numeric	36 unique values 0 missing
SpMax5_Bh.s.	numeric	26 unique values 0 missing
SpMaxA_EA.ed.	numeric	32 unique values 0 missing
GATS4m	numeric	39 unique values 0 missing
AMR	numeric	40 unique values 0 missing
ARR	numeric	33 unique values 0 missing
ATS1e	numeric	38 unique values 0 missing
ATS1i	numeric	39 unique values 0 missing
ATS1m	numeric	40 unique values 0 missing
ATS1p	numeric	40 unique values 0 missing
ATS1v	numeric	39 unique values 0 missing
ATS2e	numeric	40 unique values 0 missing
ATS2i	numeric	40 unique values 0 missing
ATS2m	numeric	39 unique values 0 missing
ATS2p	numeric	40 unique values 0 missing
ATS2v	numeric	39 unique values 0 missing
ATS3e	numeric	40 unique values 0 missing
ATS3i	numeric	39 unique values 0 missing
ATS3m	numeric	40 unique values 0 missing
ATS3v	numeric	40 unique values 0 missing
ATS4e	numeric	38 unique values 0 missing
ATS4i	numeric	39 unique values 0 missing
ATS4m	numeric	41 unique values 0 missing
ATS4v	numeric	41 unique values 0 missing
ATS5e	numeric	40 unique values 0 missing
ATS5i	numeric	40 unique values 0 missing
ATS6e	numeric	41 unique values 0 missing
ATS6i	numeric	41 unique values 0 missing
ATSC1i	numeric	40 unique values 0 missing
ATSC1p	numeric	40 unique values 0 missing
ATSC2i	numeric	39 unique values 0 missing
ATSC2m	numeric	40 unique values 0 missing
ATSC2p	numeric	40 unique values 0 missing
ATSC3m	numeric	40 unique values 0 missing
ATSC3p	numeric	40 unique values 0 missing
ATSC4i	numeric	41 unique values 0 missing
ATSC4m	numeric	41 unique values 0 missing
ATSC5m	numeric	41 unique values 0 missing
ATSC6e	numeric	41 unique values 0 missing
ATSC6m	numeric	41 unique values 0 missing
ATSC7m	numeric	41 unique values 0 missing
ATSC8m	numeric	41 unique values 0 missing
BBI	numeric	29 unique values 0 missing
BID	numeric	31 unique values 0 missing
Chi0_AEA.bo.	numeric	35 unique values 0 missing
Chi0_AEA.dm.	numeric	35 unique values 0 missing
Chi0_AEA.ed.	numeric	35 unique values 0 missing
Chi0_AEA.ri.	numeric	35 unique values 0 missing
Chi0_EA	numeric	35 unique values 0 missing
Chi0_EA.bo.	numeric	38 unique values 0 missing
Chi0_EA.ri.	numeric	39 unique values 0 missing
Chi1_AEA.bo.	numeric	35 unique values 0 missing
Chi1_AEA.dm.	numeric	35 unique values 0 missing
Chi1_AEA.ed.	numeric	35 unique values 0 missing
Chi1_AEA.ri.	numeric	35 unique values 0 missing
Chi1_EA	numeric	35 unique values 0 missing
Chi1_EA.bo.	numeric	38 unique values 0 missing
Chi1_EA.ri.	numeric	40 unique values 0 missing
CID	numeric	35 unique values 0 missing
CMC.80	numeric	2 unique values 0 missing
CSI	numeric	36 unique values 0 missing
DLS_06	numeric	6 unique values 0 missing
ECC	numeric	37 unique values 0 missing
Eig05_AEA.dm.	numeric	34 unique values 0 missing
Eig07_AEA.dm.	numeric	37 unique values 0 missing
Eig07_EA.ri.	numeric	34 unique values 0 missing
Eig08_AEA.ri.	numeric	34 unique values 0 missing
Eig08_EA	numeric	33 unique values 0 missing
Eig08_EA.ri.	numeric	33 unique values 0 missing
Eig09_AEA.bo.	numeric	34 unique values 0 missing
Eig09_AEA.dm.	numeric	36 unique values 0 missing
Eig10_AEA.bo.	numeric	30 unique values 0 missing
Eig10_AEA.ri.	numeric	34 unique values 0 missing
Eig10_EA	numeric	29 unique values 0 missing
Eig10_EA.bo.	numeric	29 unique values 0 missing
Eig10_EA.ed.	numeric	31 unique values 0 missing
Eig11_AEA.dm.	numeric	28 unique values 0 missing
Eig11_AEA.ri.	numeric	30 unique values 0 missing
Eig11_EA	numeric	25 unique values 0 missing
Eig11_EA.ed.	numeric	30 unique values 0 missing
Eig11_EA.ri.	numeric	30 unique values 0 missing
Eig12_AEA.dm.	numeric	27 unique values 0 missing
Eig12_EA.ed.	numeric	33 unique values 0 missing
Eig13_AEA.dm.	numeric	35 unique values 0 missing
Eig14_AEA.dm.	numeric	36 unique values 0 missing
Eta_alpha	numeric	38 unique values 0 missing
Eta_betaS	numeric	31 unique values 0 missing
Eta_C	numeric	41 unique values 0 missing
Eta_C_A	numeric	36 unique values 0 missing
Eta_L	numeric	40 unique values 0 missing
GMTI	numeric	37 unique values 0 missing
GMTIV	numeric	41 unique values 0 missing
IC4	numeric	39 unique values 0 missing
IDDM	numeric	35 unique values 0 missing
IDET	numeric	37 unique values 0 missing
IDM	numeric	37 unique values 0 missing
IDMT	numeric	37 unique values 0 missing
ISIZ	numeric	31 unique values 0 missing
IVDM	numeric	35 unique values 0 missing
LPRS	numeric	37 unique values 0 missing
MDDD	numeric	37 unique values 0 missing
MPC01	numeric	27 unique values 0 missing
MPC02	numeric	29 unique values 0 missing
MW	numeric	40 unique values 0 missing
MWC01	numeric	27 unique values 0 missing
MWC02	numeric	32 unique values 0 missing
MWC03	numeric	33 unique values 0 missing
nAT	numeric	31 unique values 0 missing
nBO	numeric	27 unique values 0 missing
nBT	numeric	32 unique values 0 missing
nH	numeric	33 unique values 0 missing
nSK	numeric	27 unique values 0 missing
ON0V	numeric	39 unique values 0 missing
ON1V	numeric	40 unique values 0 missing
Pol	numeric	30 unique values 0 missing
Psi_e_0	numeric	41 unique values 0 missing
Psi_e_1	numeric	41 unique values 0 missing
Psi_i_0	numeric	40 unique values 0 missing
Psi_i_1	numeric	40 unique values 0 missing
RDSQ	numeric	37 unique values 0 missing
S0K	numeric	36 unique values 0 missing
Se	numeric	40 unique values 0 missing
Si	numeric	40 unique values 0 missing
SM02_AEA.bo.	numeric	37 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

311

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

310

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

6.62

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

1.07

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

0.3

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

5.4

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

1630.05

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

0.16

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.86

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.71

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

MaxKurtosisOfNumericAtts

11.04

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.02

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

135160

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

1.72

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

99.68

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

51.68

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.78

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.32

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

2.93

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

1.08

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

151407.49

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.26

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

16.82

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

2.99

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

1.18

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

1470.04

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.44

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.45

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.32

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

Show all 62 properties