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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2996

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL2996 (TID: 12247), and it has 1403 rows and 140 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.

142 features

pXC50 (target)	numeric	358 unique values 0 missing
molecule_id (row identifier)	nominal	1403 unique values 0 missing
CATS2D_07_AL	numeric	23 unique values 0 missing
CATS2D_02_DL	numeric	15 unique values 0 missing
ATSC5p	numeric	1287 unique values 0 missing
SpMin2_Bh.s.	numeric	407 unique values 0 missing
ATSC4p	numeric	1269 unique values 0 missing
ATS5i	numeric	875 unique values 0 missing
ATSC3p	numeric	1225 unique values 0 missing
ATS4i	numeric	854 unique values 0 missing
ATSC6p	numeric	1268 unique values 0 missing
SpMin8_Bh.i.	numeric	549 unique values 0 missing
SpMin8_Bh.e.	numeric	558 unique values 0 missing
ATS4e	numeric	861 unique values 0 missing
CATS2D_05_DD	numeric	4 unique values 0 missing
ATSC1v	numeric	1085 unique values 0 missing
ATSC2v	numeric	1176 unique values 0 missing
SpMin8_Bh.m.	numeric	584 unique values 0 missing
SpMax7_Bh.p.	numeric	603 unique values 0 missing
CATS2D_05_LL	numeric	34 unique values 0 missing
SpMin7_Bh.i.	numeric	575 unique values 0 missing
SpMin4_Bh.m.	numeric	528 unique values 0 missing
SpMin8_Bh.v.	numeric	550 unique values 0 missing
ATSC2p	numeric	1125 unique values 0 missing
SpMax7_Bh.m.	numeric	611 unique values 0 missing
SpMax8_Bh.i.	numeric	576 unique values 0 missing
SpMax8_Bh.m.	numeric	615 unique values 0 missing
SpMax6_Bh.p.	numeric	606 unique values 0 missing
X3v	numeric	1187 unique values 0 missing
nPyrroles	numeric	3 unique values 0 missing
ATSC2m	numeric	1203 unique values 0 missing
SpMin4_Bh.e.	numeric	572 unique values 0 missing
C.025	numeric	9 unique values 0 missing
P_VSA_e_1	numeric	54 unique values 0 missing
P_VSA_m_1	numeric	54 unique values 0 missing
P_VSA_v_1	numeric	54 unique values 0 missing
P_VSA_s_2	numeric	91 unique values 0 missing
SAtot	numeric	1201 unique values 0 missing
SpMax5_Bh.p.	numeric	642 unique values 0 missing
P_VSA_LogP_7	numeric	125 unique values 0 missing
SpMin8_Bh.s.	numeric	479 unique values 0 missing
SpMax5_Bh.e.	numeric	593 unique values 0 missing
X2v	numeric	1207 unique values 0 missing
Eig10_AEA.dm.	numeric	784 unique values 0 missing
GATS1m	numeric	422 unique values 0 missing
SpMin6_Bh.e.	numeric	565 unique values 0 missing
nCsp3	numeric	28 unique values 0 missing
X3sol	numeric	1079 unique values 0 missing
GATS7i	numeric	495 unique values 0 missing
IC3	numeric	682 unique values 0 missing
SpMax6_Bh.i.	numeric	578 unique values 0 missing
SpMin4_Bh.i.	numeric	585 unique values 0 missing
SIC0	numeric	205 unique values 0 missing
Eig09_AEA.bo.	numeric	665 unique values 0 missing
SpMin3_Bh.v.	numeric	386 unique values 0 missing
Eta_C_A	numeric	535 unique values 0 missing
NssCH2	numeric	19 unique values 0 missing
SsssN	numeric	416 unique values 0 missing
ATSC7v	numeric	1284 unique values 0 missing
X4v	numeric	1145 unique values 0 missing
VAR	numeric	263 unique values 0 missing
ATSC3v	numeric	1239 unique values 0 missing
X5v	numeric	1081 unique values 0 missing
Eig02_EA.ri.	numeric	569 unique values 0 missing
Eig08_AEA.bo.	numeric	681 unique values 0 missing
SpMin5_Bh.s.	numeric	614 unique values 0 missing
SpMax2_Bh.e.	numeric	342 unique values 0 missing
SM03_AEA.bo.	numeric	624 unique values 0 missing
SssCH2	numeric	894 unique values 0 missing
ATS8m	numeric	935 unique values 0 missing
GATS8s	numeric	852 unique values 0 missing
ATSC7p	numeric	1277 unique values 0 missing
MATS5e	numeric	458 unique values 0 missing
CATS2D_09_DA	numeric	9 unique values 0 missing
SpMin3_Bh.e.	numeric	452 unique values 0 missing
Eig02_EA.bo.	numeric	576 unique values 0 missing
SM12_AEA.ri.	numeric	576 unique values 0 missing
MATS8s	numeric	487 unique values 0 missing
SpMin1_Bh.i.	numeric	233 unique values 0 missing
ATS5e	numeric	888 unique values 0 missing
Ui	numeric	35 unique values 0 missing
SpMin3_Bh.i.	numeric	490 unique values 0 missing
X0sol	numeric	669 unique values 0 missing
Eig02_EA.ed.	numeric	808 unique values 0 missing
SM11_AEA.dm.	numeric	808 unique values 0 missing
MATS5s	numeric	382 unique values 0 missing
SpMax4_Bh.i.	numeric	567 unique values 0 missing
H.047	numeric	33 unique values 0 missing
ATS4p	numeric	840 unique values 0 missing
ATS7v	numeric	927 unique values 0 missing
Eig07_AEA.dm.	numeric	810 unique values 0 missing
Eig03_EA.ri.	numeric	640 unique values 0 missing
ATSC6v	numeric	1279 unique values 0 missing
ATS7i	numeric	916 unique values 0 missing
ATS8i	numeric	961 unique values 0 missing
ATSC5v	numeric	1290 unique values 0 missing
Eig05_EA.ed.	numeric	972 unique values 0 missing
SM14_AEA.dm.	numeric	972 unique values 0 missing
ATS3p	numeric	773 unique values 0 missing
Eig09_AEA.dm.	numeric	760 unique values 0 missing
GATS1e	numeric	456 unique values 0 missing
SpMin6_Bh.v.	numeric	552 unique values 0 missing
Neoplastic.80	numeric	2 unique values 0 missing
MPC04	numeric	128 unique values 0 missing
X5sol	numeric	1073 unique values 0 missing
ATSC4v	numeric	1272 unique values 0 missing
ATS5p	numeric	855 unique values 0 missing
X.	numeric	84 unique values 0 missing
CMC.80	numeric	2 unique values 0 missing
ATS8p	numeric	957 unique values 0 missing
ATS6p	numeric	884 unique values 0 missing
nX	numeric	8 unique values 0 missing
ATS6i	numeric	920 unique values 0 missing
SpMin1_Bh.p.	numeric	185 unique values 0 missing
Eig02_AEA.bo.	numeric	518 unique values 0 missing
ATSC8v	numeric	1284 unique values 0 missing
ATS3i	numeric	798 unique values 0 missing
ON1V	numeric	1004 unique values 0 missing
ATSC1m	numeric	1134 unique values 0 missing
Qindex	numeric	41 unique values 0 missing
SpMax2_Bh.i.	numeric	327 unique values 0 missing
S1K	numeric	932 unique values 0 missing
SM06_EA.dm.	numeric	418 unique values 0 missing
ATSC8p	numeric	1267 unique values 0 missing
SM04_AEA.bo.	numeric	661 unique values 0 missing
ATSC8i	numeric	976 unique values 0 missing
ATS3e	numeric	778 unique values 0 missing
ATSC7i	numeric	973 unique values 0 missing
SpMin4_Bh.s.	numeric	627 unique values 0 missing
P_VSA_m_3	numeric	209 unique values 0 missing
nH	numeric	53 unique values 0 missing
SpMax7_Bh.e.	numeric	579 unique values 0 missing
ATSC5s	numeric	1331 unique values 0 missing
ATS2p	numeric	730 unique values 0 missing
Eig01_AEA.ed.	numeric	549 unique values 0 missing
SpMax_AEA.ed.	numeric	549 unique values 0 missing
ATS6e	numeric	912 unique values 0 missing
CATS2D_06_LL	numeric	32 unique values 0 missing
SpMin4_Bh.v.	numeric	511 unique values 0 missing
Eig03_EA	numeric	596 unique values 0 missing
SM11_AEA.bo.	numeric	596 unique values 0 missing
Eig05_AEA.dm.	numeric	781 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1403

Number of instances (rows) of the dataset.

NumberOfFeatures

142

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

141

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

452

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.04

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3KurtosisOfNumericAtts

6.86

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

505.92

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.

Quartile3MeansOfNumericAtts

7.59

Third quartile of means 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

99.3

Percentage of numeric 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.

MinSkewnessOfNumericAtts

-2.13

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.7

Percentage of nominal attributes.

Quartile3SkewnessOfNumericAtts

1.49

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

21.1

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.

Quartile3StdDevOfNumericAtts

3.35

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

MaxStdDevOfNumericAtts

137.09

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

1.24

First quartile of kurtosis 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.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.68

First quartile of means among attributes of the numeric type.

MeanKurtosisOfNumericAtts

17.61

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

18.08

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.73

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.22

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.25

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

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

0.1

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

3.12

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

1.01

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.96

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

7.63

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation