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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL340

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL340 (TID: 17045), and it has 3649 rows and 142 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.

144 features

pXC50 (target)	numeric	780 unique values 0 missing
molecule_id (row identifier)	nominal	3649 unique values 0 missing
C.042	numeric	3 unique values 0 missing
H.049	numeric	7 unique values 0 missing
nROCON	numeric	4 unique values 0 missing
C.008	numeric	14 unique values 0 missing
SpDiam_EA.dm.	numeric	353 unique values 0 missing
P_VSA_i_3	numeric	1675 unique values 0 missing
DLS_cons	numeric	61 unique values 0 missing
SM09_EA.dm.	numeric	502 unique values 0 missing
CMC.80	numeric	2 unique values 0 missing
SM03_EA.dm.	numeric	275 unique values 0 missing
ATS8i	numeric	1706 unique values 0 missing
ZM1Mad	numeric	3215 unique values 0 missing
ATS7m	numeric	1606 unique values 0 missing
Eig03_EA.bo.	numeric	1030 unique values 0 missing
SM13_AEA.ri.	numeric	1030 unique values 0 missing
ATS6m	numeric	1467 unique values 0 missing
SpMax7_Bh.m.	numeric	966 unique values 0 missing
SpMax1_Bh.m.	numeric	502 unique values 0 missing
nCsp2	numeric	35 unique values 0 missing
ATS8m	numeric	1721 unique values 0 missing
ATS1m	numeric	1011 unique values 0 missing
SpMin6_Bh.e.	numeric	777 unique values 0 missing
DLS_03	numeric	5 unique values 0 missing
ATS2m	numeric	1096 unique values 0 missing
P_VSA_MR_5	numeric	2564 unique values 0 missing
X2sol	numeric	2503 unique values 0 missing
CATS2D_08_LL	numeric	40 unique values 0 missing
SpMax7_Bh.v.	numeric	875 unique values 0 missing
SpMax7_Bh.p.	numeric	861 unique values 0 missing
O.057	numeric	6 unique values 0 missing
SpDiam_EA.ed.	numeric	1701 unique values 0 missing
ATS5m	numeric	1375 unique values 0 missing
SpMax7_Bh.i.	numeric	859 unique values 0 missing
X2v	numeric	2855 unique values 0 missing
SpMin8_Bh.i.	numeric	826 unique values 0 missing
DLS_07	numeric	3 unique values 0 missing
ZM2Mad	numeric	3383 unique values 0 missing
SM14_EA.dm.	numeric	769 unique values 0 missing
AMR	numeric	3288 unique values 0 missing
Infective.80	numeric	2 unique values 0 missing
MW	numeric	2701 unique values 0 missing
X1sol	numeric	2185 unique values 0 missing
GGI10	numeric	552 unique values 0 missing
P_VSA_p_2	numeric	1599 unique values 0 missing
SpMax7_Bh.e.	numeric	883 unique values 0 missing
SpMin6_Bh.p.	numeric	780 unique values 0 missing
X4sol	numeric	2469 unique values 0 missing
SpMax5_Bh.i.	numeric	829 unique values 0 missing
ATS8v	numeric	1670 unique values 0 missing
Eig15_AEA.dm.	numeric	1516 unique values 0 missing
ATS8p	numeric	1687 unique values 0 missing
ATS6v	numeric	1409 unique values 0 missing
Eig03_EA.dm.	numeric	282 unique values 0 missing
Eig01_EA.dm.	numeric	256 unique values 0 missing
SpMax_EA.dm.	numeric	256 unique values 0 missing
ATSC7e	numeric	1388 unique values 0 missing
SpMin6_Bh.v.	numeric	751 unique values 0 missing
SM13_EA.dm.	numeric	435 unique values 0 missing
X1v	numeric	2886 unique values 0 missing
Neoplastic.80	numeric	2 unique values 0 missing
ATSC3m	numeric	3333 unique values 0 missing
Eta_alpha	numeric	1449 unique values 0 missing
X0sol	numeric	1571 unique values 0 missing
ATS7s	numeric	1666 unique values 0 missing
nThiazoles	numeric	5 unique values 0 missing
CATS2D_07_LL	numeric	39 unique values 0 missing
ATSC6m	numeric	3412 unique values 0 missing
VvdwMG	numeric	2516 unique values 0 missing
Vx	numeric	2516 unique values 0 missing
ATS6p	numeric	1433 unique values 0 missing
SpMaxA_EA.ri.	numeric	178 unique values 0 missing
ATS7p	numeric	1567 unique values 0 missing
RBN	numeric	25 unique values 0 missing
Eig12_AEA.dm.	numeric	1462 unique values 0 missing
Chi1_EA.ri.	numeric	3122 unique values 0 missing
nH	numeric	68 unique values 0 missing
X0v	numeric	2881 unique values 0 missing
ATSC7v	numeric	3272 unique values 0 missing
ATSC6p	numeric	3192 unique values 0 missing
nO	numeric	19 unique values 0 missing
P_VSA_p_3	numeric	3105 unique values 0 missing
P_VSA_v_3	numeric	3106 unique values 0 missing
ATSC2m	numeric	3112 unique values 0 missing
SpMin7_Bh.e.	numeric	799 unique values 0 missing
RDSQ	numeric	2826 unique values 0 missing
SpMax4_Bh.m.	numeric	776 unique values 0 missing
SpMax5_Bh.m.	numeric	906 unique values 0 missing
P_VSA_s_4	numeric	1883 unique values 0 missing
VvdwZAZ	numeric	2890 unique values 0 missing
Eig10_AEA.dm.	numeric	1425 unique values 0 missing
ATSC8p	numeric	3197 unique values 0 missing
SpAD_AEA.dm.	numeric	3116 unique values 0 missing
CENT	numeric	1945 unique values 0 missing
SpMin7_Bh.i.	numeric	796 unique values 0 missing
SpMin7_Bh.s.	numeric	846 unique values 0 missing
HDcpx	numeric	357 unique values 0 missing
Chi0_EA.ri.	numeric	3133 unique values 0 missing
Sp	numeric	2438 unique values 0 missing
ATS5v	numeric	1342 unique values 0 missing
ATSC5m	numeric	3399 unique values 0 missing
ATS7i	numeric	1585 unique values 0 missing
ATS1p	numeric	1009 unique values 0 missing
Eig06_AEA.ri.	numeric	1254 unique values 0 missing
ATS1v	numeric	1006 unique values 0 missing
Hypertens.80	numeric	2 unique values 0 missing
X2	numeric	2502 unique values 0 missing
SpMax3_Bh.p.	numeric	590 unique values 0 missing
ATS3m	numeric	1182 unique values 0 missing
X3	numeric	2448 unique values 0 missing
IDDM	numeric	636 unique values 0 missing
IAC	numeric	2596 unique values 0 missing
TIC0	numeric	2596 unique values 0 missing
SpAD_AEA.ri.	numeric	3343 unique values 0 missing
Chi1_AEA.bo.	numeric	2326 unique values 0 missing
Chi1_AEA.dm.	numeric	2326 unique values 0 missing
Chi1_AEA.ed.	numeric	2326 unique values 0 missing
Chi1_AEA.ri.	numeric	2326 unique values 0 missing
Chi1_EA	numeric	2326 unique values 0 missing
Sv	numeric	2753 unique values 0 missing
Eig02_AEA.bo.	numeric	757 unique values 0 missing
Chi0_AEA.bo.	numeric	1929 unique values 0 missing
Chi0_AEA.dm.	numeric	1929 unique values 0 missing
Chi0_AEA.ed.	numeric	1929 unique values 0 missing
Chi0_AEA.ri.	numeric	1929 unique values 0 missing
Chi0_EA	numeric	1929 unique values 0 missing
X1	numeric	2077 unique values 0 missing
ZM1MulPer	numeric	3388 unique values 0 missing
Eta_C	numeric	3364 unique values 0 missing
ATSC2e	numeric	1042 unique values 0 missing
P_VSA_m_2	numeric	3121 unique values 0 missing
Psi_i_0	numeric	2907 unique values 0 missing
ATSC4m	numeric	3391 unique values 0 missing
IVDM	numeric	780 unique values 0 missing
ZM1V	numeric	356 unique values 0 missing
ATSC8e	numeric	1413 unique values 0 missing
Eig09_EA	numeric	1169 unique values 0 missing
SM03_AEA.dm.	numeric	1169 unique values 0 missing
SpMax8_Bh.m.	numeric	978 unique values 0 missing
nBM	numeric	40 unique values 0 missing
Uc	numeric	40 unique values 0 missing
ATS5e	numeric	1409 unique values 0 missing
ATS5p	numeric	1342 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

3649

Number of instances (rows) of the dataset.

NumberOfFeatures

144

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

143

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

2.76

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

4.84

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

56.44

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.98

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.39

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

AutoCorrelation

0.31

Average class difference between consecutive instances.

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.

ClassEntropy

Entropy of the target attribute values.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

3.15

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

Dimensionality

0.04

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.31

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.92

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.

MeanStdDevOfNumericAtts

24.84

Mean standard deviation of 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.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

0.58

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-2

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.98

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

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.06

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

2143.99

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

5.75

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

99.31

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

21.41

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.75

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.69

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

5.97

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.03

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.99

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

1725.49

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

2.16

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

6.02

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

Show all 62 properties