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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075100

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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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: CHEMBL1075100 (TID: 103150), and it has 15 rows and 264 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.

266 features

pXC50 (target)	numeric	15 unique values 0 missing
molecule_id (row identifier)	nominal	15 unique values 0 missing
AAC	numeric	10 unique values 0 missing
AECC	numeric	11 unique values 0 missing
ALOGP	numeric	10 unique values 0 missing
ALOGP2	numeric	10 unique values 0 missing
AMR	numeric	10 unique values 0 missing
ATS2e	numeric	10 unique values 0 missing
ATS2p	numeric	10 unique values 0 missing
ATS3p	numeric	11 unique values 0 missing
ATS4e	numeric	12 unique values 0 missing
ATS4i	numeric	12 unique values 0 missing
ATS4s	numeric	14 unique values 0 missing
ATS7p	numeric	14 unique values 0 missing
ATS7s	numeric	14 unique values 0 missing
ATS7v	numeric	14 unique values 0 missing
ATS8e	numeric	14 unique values 0 missing
ATS8i	numeric	14 unique values 0 missing
ATS8p	numeric	14 unique values 0 missing
ATS8v	numeric	14 unique values 0 missing
ATSC2i	numeric	9 unique values 0 missing
ATSC2p	numeric	10 unique values 0 missing
ATSC3i	numeric	10 unique values 0 missing
ATSC3m	numeric	12 unique values 0 missing
ATSC3p	numeric	12 unique values 0 missing
ATSC3v	numeric	12 unique values 0 missing
ATSC4i	numeric	12 unique values 0 missing
ATSC4m	numeric	12 unique values 0 missing
ATSC4p	numeric	12 unique values 0 missing
ATSC4v	numeric	12 unique values 0 missing
ATSC7i	numeric	14 unique values 0 missing
ATSC7p	numeric	14 unique values 0 missing
ATSC8i	numeric	14 unique values 0 missing
ATSC8m	numeric	14 unique values 0 missing
ATSC8p	numeric	14 unique values 0 missing
ATSC8v	numeric	14 unique values 0 missing
BAC	numeric	8 unique values 0 missing
BLTA96	numeric	9 unique values 0 missing
BLTD48	numeric	9 unique values 0 missing
BLTF96	numeric	9 unique values 0 missing
C.	numeric	10 unique values 0 missing
C.002	numeric	3 unique values 0 missing
C.017	numeric	3 unique values 0 missing
CATS2D_01_LL	numeric	7 unique values 0 missing
CATS2D_03_LL	numeric	9 unique values 0 missing
CATS2D_06_LL	numeric	9 unique values 0 missing
Chi0_AEA.bo.	numeric	12 unique values 0 missing
Chi0_AEA.dm.	numeric	12 unique values 0 missing
Chi0_AEA.ed.	numeric	12 unique values 0 missing
Chi0_AEA.ri.	numeric	12 unique values 0 missing
Chi0_EA	numeric	12 unique values 0 missing
Chi0_EA.ed.	numeric	12 unique values 0 missing
Chi1_EA.ed.	numeric	13 unique values 0 missing
CIC4	numeric	9 unique values 0 missing
CIC5	numeric	9 unique values 0 missing
CID	numeric	10 unique values 0 missing
DBI	numeric	10 unique values 0 missing
D.Dtr05	numeric	14 unique values 0 missing
D.Dtr09	numeric	14 unique values 0 missing
DECC	numeric	12 unique values 0 missing
DLS_02	numeric	2 unique values 0 missing
DLS_05	numeric	2 unique values 0 missing
DLS_cons	numeric	4 unique values 0 missing
ECC	numeric	11 unique values 0 missing
Eig08_AEA.dm.	numeric	14 unique values 0 missing
Eig09_AEA.dm.	numeric	14 unique values 0 missing
Eig10_AEA.dm.	numeric	14 unique values 0 missing
Eig11_AEA.dm.	numeric	14 unique values 0 missing
Eig14_AEA.bo.	numeric	14 unique values 0 missing
Eig14_AEA.dm.	numeric	13 unique values 0 missing
Eig14_AEA.ri.	numeric	13 unique values 0 missing
Eig14_EA	numeric	14 unique values 0 missing
Eig14_EA.bo.	numeric	14 unique values 0 missing
Eig14_EA.ed.	numeric	13 unique values 0 missing
Eig14_EA.ri.	numeric	14 unique values 0 missing
Eta_betaP_A	numeric	10 unique values 0 missing
Eta_betaS_A	numeric	8 unique values 0 missing
Eta_C_A	numeric	13 unique values 0 missing
Eta_L	numeric	12 unique values 0 missing
Eta_L_A	numeric	10 unique values 0 missing
Eta_sh_p	numeric	9 unique values 0 missing
GATS1i	numeric	10 unique values 0 missing
GATS1p	numeric	10 unique values 0 missing
GATS3i	numeric	10 unique values 0 missing
GATS3p	numeric	12 unique values 0 missing
GATS4e	numeric	12 unique values 0 missing
GATS7m	numeric	14 unique values 0 missing
GATS7v	numeric	14 unique values 0 missing
GGI10	numeric	13 unique values 0 missing
GMTI	numeric	14 unique values 0 missing
GMTIV	numeric	14 unique values 0 missing
GNar	numeric	10 unique values 0 missing
H.046	numeric	3 unique values 0 missing
HNar	numeric	10 unique values 0 missing
HVcpx	numeric	12 unique values 0 missing
Hypnotic.80	numeric	2 unique values 0 missing
IC0	numeric	10 unique values 0 missing
ICR	numeric	10 unique values 0 missing
IDDM	numeric	12 unique values 0 missing
IDET	numeric	14 unique values 0 missing
IDMT	numeric	14 unique values 0 missing
IVDM	numeric	10 unique values 0 missing
LOC	numeric	8 unique values 0 missing
LPRS	numeric	14 unique values 0 missing
MATS2i	numeric	9 unique values 0 missing
MATS2p	numeric	9 unique values 0 missing
MATS3e	numeric	12 unique values 0 missing
MATS3i	numeric	10 unique values 0 missing
MATS3p	numeric	12 unique values 0 missing
MATS7m	numeric	14 unique values 0 missing
MATS7v	numeric	13 unique values 0 missing
MCD	numeric	8 unique values 0 missing
MDDD	numeric	14 unique values 0 missing
Me	numeric	9 unique values 0 missing
Mi	numeric	9 unique values 0 missing
MLOGP	numeric	9 unique values 0 missing
MLOGP2	numeric	9 unique values 0 missing
Mp	numeric	9 unique values 0 missing
nCsp3	numeric	9 unique values 0 missing
NdssC	numeric	3 unique values 0 missing
nR.Ct	numeric	3 unique values 0 missing
NssCH2	numeric	3 unique values 0 missing
O.	numeric	9 unique values 0 missing
ON1	numeric	12 unique values 0 missing
PHI	numeric	10 unique values 0 missing
P_VSA_LogP_2	numeric	3 unique values 0 missing
P_VSA_MR_1	numeric	8 unique values 0 missing
P_VSA_MR_5	numeric	5 unique values 0 missing
PW4	numeric	9 unique values 0 missing
PW5	numeric	7 unique values 0 missing
RBF	numeric	8 unique values 0 missing
RBN	numeric	4 unique values 0 missing
RDCHI	numeric	14 unique values 0 missing
S1K	numeric	10 unique values 0 missing
S2K	numeric	10 unique values 0 missing
S3K	numeric	12 unique values 0 missing
SaaCH	numeric	14 unique values 0 missing
SdssC	numeric	10 unique values 0 missing
SIC3	numeric	12 unique values 0 missing
SIC4	numeric	9 unique values 0 missing
SIC5	numeric	9 unique values 0 missing
SM08_AEA.dm.	numeric	14 unique values 0 missing
SM09_AEA.ri.	numeric	13 unique values 0 missing
SMTI	numeric	14 unique values 0 missing
SMTIV	numeric	14 unique values 0 missing
SPI	numeric	14 unique values 0 missing
SpMAD_EA.bo.	numeric	13 unique values 0 missing
SpMax3_Bh.i.	numeric	13 unique values 0 missing
SpMax3_Bh.p.	numeric	12 unique values 0 missing
SpMax3_Bh.v.	numeric	14 unique values 0 missing
SpMax4_Bh.e.	numeric	13 unique values 0 missing
SpMax4_Bh.i.	numeric	14 unique values 0 missing
SpMax4_Bh.m.	numeric	14 unique values 0 missing
SpMax4_Bh.p.	numeric	14 unique values 0 missing
SpMax4_Bh.v.	numeric	14 unique values 0 missing
SpMax5_Bh.p.	numeric	14 unique values 0 missing
SpMax5_Bh.v.	numeric	13 unique values 0 missing
SpMax6_Bh.e.	numeric	14 unique values 0 missing
SpMax6_Bh.i.	numeric	14 unique values 0 missing
SpMax6_Bh.m.	numeric	13 unique values 0 missing
SpMax7_Bh.e.	numeric	11 unique values 0 missing
SpMax8_Bh.e.	numeric	11 unique values 0 missing
SpMaxA_EA.bo.	numeric	11 unique values 0 missing
SpMin3_Bh.e.	numeric	12 unique values 0 missing
SpMin3_Bh.m.	numeric	14 unique values 0 missing
SpMin4_Bh.e.	numeric	14 unique values 0 missing
SpMin4_Bh.i.	numeric	13 unique values 0 missing
SpMin4_Bh.m.	numeric	14 unique values 0 missing
SpMin4_Bh.s.	numeric	14 unique values 0 missing
SpMin5_Bh.s.	numeric	14 unique values 0 missing
SpMin6_Bh.e.	numeric	14 unique values 0 missing
SpMin6_Bh.i.	numeric	14 unique values 0 missing
SpMin6_Bh.m.	numeric	12 unique values 0 missing
SpMin6_Bh.p.	numeric	13 unique values 0 missing
SpMin6_Bh.v.	numeric	8 unique values 0 missing
SpMin7_Bh.e.	numeric	9 unique values 0 missing
SpMin7_Bh.p.	numeric	10 unique values 0 missing
SpMin7_Bh.s.	numeric	11 unique values 0 missing
SpMin8_Bh.e.	numeric	12 unique values 0 missing
SpMin8_Bh.p.	numeric	11 unique values 0 missing
SpMin8_Bh.v.	numeric	12 unique values 0 missing
TIC1	numeric	10 unique values 0 missing
Uindex	numeric	13 unique values 0 missing
UNIP	numeric	8 unique values 0 missing
VvdwMG	numeric	10 unique values 0 missing
VvdwZAZ	numeric	10 unique values 0 missing
Vx	numeric	10 unique values 0 missing
X0A	numeric	8 unique values 0 missing
X1	numeric	12 unique values 0 missing
X1Mad	numeric	12 unique values 0 missing
X1MulPer	numeric	12 unique values 0 missing
X1sol	numeric	12 unique values 0 missing
X2A	numeric	9 unique values 0 missing
X2Av	numeric	11 unique values 0 missing
Xu	numeric	14 unique values 0 missing
ATS6p	numeric	14 unique values 0 missing
ATS6v	numeric	14 unique values 0 missing
ATS7e	numeric	14 unique values 0 missing
ATS7i	numeric	14 unique values 0 missing
ATSC7v	numeric	14 unique values 0 missing
BIC0	numeric	10 unique values 0 missing
CIC0	numeric	10 unique values 0 missing
Eta_epsi_A	numeric	10 unique values 0 missing
GATS1m	numeric	10 unique values 0 missing
GATS1v	numeric	10 unique values 0 missing
MSD	numeric	14 unique values 0 missing
SIC0	numeric	9 unique values 0 missing
SpMin4_Bh.p.	numeric	14 unique values 0 missing
SpMin4_Bh.v.	numeric	14 unique values 0 missing
SpMin7_Bh.i.	numeric	10 unique values 0 missing
SpMin7_Bh.v.	numeric	13 unique values 0 missing
SpMin8_Bh.m.	numeric	11 unique values 0 missing
X0Av	numeric	9 unique values 0 missing
AMW	numeric	10 unique values 0 missing
ATSC7m	numeric	14 unique values 0 missing
BLI	numeric	11 unique values 0 missing
CIC1	numeric	10 unique values 0 missing
CIC3	numeric	12 unique values 0 missing
H.	numeric	9 unique values 0 missing
Mv	numeric	9 unique values 0 missing
SpMax8_Bh.i.	numeric	10 unique values 0 missing
SpMin3_Bh.i.	numeric	13 unique values 0 missing
X1Av	numeric	9 unique values 0 missing
BIC1	numeric	10 unique values 0 missing
SIC1	numeric	10 unique values 0 missing
ATS6m	numeric	14 unique values 0 missing
ATS6s	numeric	13 unique values 0 missing
ATS7m	numeric	14 unique values 0 missing
ATSC7s	numeric	14 unique values 0 missing
CATS2D_07_LL	numeric	8 unique values 0 missing
CENT	numeric	14 unique values 0 missing
Eig04_EA.dm.	numeric	3 unique values 0 missing
GATS3v	numeric	11 unique values 0 missing
GATS4v	numeric	12 unique values 0 missing
GATS5v	numeric	13 unique values 0 missing
GGI5	numeric	13 unique values 0 missing
MATS3v	numeric	12 unique values 0 missing
SpAD_EA.dm.	numeric	9 unique values 0 missing
SpMAD_EA.dm.	numeric	10 unique values 0 missing
SpMax6_Bh.p.	numeric	14 unique values 0 missing
SpMax6_Bh.s.	numeric	14 unique values 0 missing
SpMax7_Bh.m.	numeric	14 unique values 0 missing
SpMax7_Bh.s.	numeric	14 unique values 0 missing
SpMax8_Bh.p.	numeric	11 unique values 0 missing
SpMin7_Bh.m.	numeric	10 unique values 0 missing
SsCH3	numeric	13 unique values 0 missing
ATS1e	numeric	10 unique values 0 missing
ATS1i	numeric	10 unique values 0 missing
ATS1m	numeric	10 unique values 0 missing
ATS1p	numeric	10 unique values 0 missing
ATS1v	numeric	10 unique values 0 missing
ATS2i	numeric	10 unique values 0 missing
ATS2s	numeric	12 unique values 0 missing
ATS4m	numeric	12 unique values 0 missing
ATS4p	numeric	12 unique values 0 missing
ATS4v	numeric	12 unique values 0 missing
ATS5e	numeric	13 unique values 0 missing
ATS5i	numeric	12 unique values 0 missing
ATS5m	numeric	14 unique values 0 missing
ATS5p	numeric	14 unique values 0 missing
ATS5s	numeric	14 unique values 0 missing
ATS5v	numeric	14 unique values 0 missing
ATS6e	numeric	13 unique values 0 missing
ATS6i	numeric	14 unique values 0 missing
ATS8m	numeric	14 unique values 0 missing
ATS8s	numeric	14 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

266

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

265

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile1MutualInformation

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

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

99.62

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

0.38

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-0.38

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

0.93

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.

Quartile1SkewnessOfNumericAtts

-0.54

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.11

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

0.33

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

Quartile2MeansOfNumericAtts

3.08

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

Quartile2MutualInformation

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

Quartile2SkewnessOfNumericAtts

-0.04

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

Quartile2StdDevOfNumericAtts

0.23

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

1.4

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

5.92

Third quartile of means among attributes of the numeric type.

Quartile3MutualInformation

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

Quartile3SkewnessOfNumericAtts

0.28

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.06

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

AutoCorrelation

0.48

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

235.92

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

17.73

Number of attributes divided by the number of instances.

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.

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

11.75

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

18430.87

Maximum of means among attributes of the numeric type.

MaxMutualInformation

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

MaxNominalAttDistinctValues

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

MaxSkewnessOfNumericAtts

2.88

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

5115.26

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

1.01

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

MeanMutualInformation

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

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

MeanNominalAttDistinctValues

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

MeanSkewnessOfNumericAtts

-0.19

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

73.16

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-2.27