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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2045

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: CHEMBL2045 (TID: 10705), and it has 12 rows and 159 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.

161 features

pXC50 (target)	numeric	11 unique values 0 missing
molecule_id (row identifier)	nominal	12 unique values 0 missing
AAC	numeric	6 unique values 0 missing
ALOGP	numeric	6 unique values 0 missing
ALOGP2	numeric	6 unique values 0 missing
AMR	numeric	6 unique values 0 missing
AMW	numeric	6 unique values 0 missing
ATS1m	numeric	6 unique values 0 missing
ATS2m	numeric	6 unique values 0 missing
ATS3m	numeric	6 unique values 0 missing
ATS4m	numeric	6 unique values 0 missing
ATS5m	numeric	6 unique values 0 missing
ATS6m	numeric	5 unique values 0 missing
ATS7m	numeric	6 unique values 0 missing
ATS8m	numeric	6 unique values 0 missing
ATSC1e	numeric	6 unique values 0 missing
ATSC1s	numeric	6 unique values 0 missing
ATSC2e	numeric	6 unique values 0 missing
ATSC3e	numeric	6 unique values 0 missing
ATSC4e	numeric	6 unique values 0 missing
ATSC4s	numeric	6 unique values 0 missing
ATSC5e	numeric	6 unique values 0 missing
ATSC6e	numeric	6 unique values 0 missing
ATSC7e	numeric	6 unique values 0 missing
ATSC8e	numeric	6 unique values 0 missing
BIC0	numeric	5 unique values 0 missing
BIC1	numeric	6 unique values 0 missing
BIC5	numeric	5 unique values 0 missing
Chi0_EA.dm.	numeric	6 unique values 0 missing
Chi0_EA.ri.	numeric	6 unique values 0 missing
Chi1_EA.ri.	numeric	6 unique values 0 missing
CIC5	numeric	6 unique values 0 missing
Eig01_EA.dm.	numeric	3 unique values 0 missing
Eig05_AEA.dm.	numeric	5 unique values 0 missing
Eig06_AEA.dm.	numeric	5 unique values 0 missing
Eig07_AEA.dm.	numeric	5 unique values 0 missing
Eig08_AEA.dm.	numeric	5 unique values 0 missing
Eig08_EA.dm.	numeric	5 unique values 0 missing
Eig09_AEA.dm.	numeric	5 unique values 0 missing
Eig09_EA.dm.	numeric	6 unique values 0 missing
Eig10_AEA.dm.	numeric	4 unique values 0 missing
Eig10_EA.dm.	numeric	5 unique values 0 missing
Eig11_AEA.dm.	numeric	4 unique values 0 missing
Eig11_EA.dm.	numeric	6 unique values 0 missing
Eig12_AEA.dm.	numeric	3 unique values 0 missing
Eig12_EA.dm.	numeric	6 unique values 0 missing
Eig13_AEA.dm.	numeric	5 unique values 0 missing
Eig13_EA.dm.	numeric	6 unique values 0 missing
Eig14_AEA.dm.	numeric	5 unique values 0 missing
Eig14_EA.dm.	numeric	6 unique values 0 missing
Eig15_AEA.dm.	numeric	5 unique values 0 missing
Eig15_EA.dm.	numeric	6 unique values 0 missing
Eta_alpha	numeric	6 unique values 0 missing
Eta_epsi_A	numeric	6 unique values 0 missing
GATS1m	numeric	6 unique values 0 missing
GATS1v	numeric	6 unique values 0 missing
GATS3s	numeric	6 unique values 0 missing
GATS3v	numeric	5 unique values 0 missing
GATS5e	numeric	6 unique values 0 missing
GATS6i	numeric	6 unique values 0 missing
GATS6p	numeric	5 unique values 0 missing
GATS8v	numeric	5 unique values 0 missing
GMTIV	numeric	6 unique values 0 missing
H.	numeric	6 unique values 0 missing
IAC	numeric	6 unique values 0 missing
IC0	numeric	6 unique values 0 missing
IC1	numeric	6 unique values 0 missing
IC4	numeric	6 unique values 0 missing
IC5	numeric	6 unique values 0 missing
MATS1e	numeric	6 unique values 0 missing
MATS1s	numeric	6 unique values 0 missing
MATS2p	numeric	6 unique values 0 missing
MATS3m	numeric	5 unique values 0 missing
MATS3s	numeric	5 unique values 0 missing
MATS3v	numeric	5 unique values 0 missing
MATS5m	numeric	6 unique values 0 missing
MATS5v	numeric	6 unique values 0 missing
MATS6p	numeric	5 unique values 0 missing
MATS8i	numeric	6 unique values 0 missing
MAXDN	numeric	6 unique values 0 missing
Me	numeric	6 unique values 0 missing
Mv	numeric	6 unique values 0 missing
MW	numeric	6 unique values 0 missing
nHet	numeric	5 unique values 0 missing
NssCH2	numeric	4 unique values 0 missing
O.	numeric	5 unique values 0 missing
PHI	numeric	5 unique values 0 missing
Psi_e_A	numeric	6 unique values 0 missing
Psi_i_A	numeric	6 unique values 0 missing
Psi_i_s	numeric	6 unique values 0 missing
P_VSA_e_1	numeric	5 unique values 0 missing
P_VSA_e_2	numeric	6 unique values 0 missing
P_VSA_i_1	numeric	3 unique values 0 missing
P_VSA_m_1	numeric	5 unique values 0 missing
P_VSA_m_4	numeric	3 unique values 0 missing
P_VSA_MR_1	numeric	4 unique values 0 missing
P_VSA_MR_6	numeric	6 unique values 0 missing
P_VSA_p_1	numeric	5 unique values 0 missing
P_VSA_p_3	numeric	6 unique values 0 missing
P_VSA_s_2	numeric	5 unique values 0 missing
P_VSA_s_3	numeric	6 unique values 0 missing
P_VSA_v_1	numeric	5 unique values 0 missing
P_VSA_v_3	numeric	6 unique values 0 missing
S1K	numeric	5 unique values 0 missing
S2K	numeric	5 unique values 0 missing
SaaaC	numeric	6 unique values 0 missing
SaaCH	numeric	6 unique values 0 missing
SaaNH	numeric	6 unique values 0 missing
SddssS	numeric	6 unique values 0 missing
SdssC	numeric	6 unique values 0 missing
SIC0	numeric	5 unique values 0 missing
SIC1	numeric	6 unique values 0 missing
SIC5	numeric	5 unique values 0 missing
SM02_EA.dm.	numeric	6 unique values 0 missing
SM04_EA.dm.	numeric	6 unique values 0 missing
SM06_EA.dm.	numeric	5 unique values 0 missing
SM08_EA.dm.	numeric	5 unique values 0 missing
SM10_EA.dm.	numeric	5 unique values 0 missing
SM12_EA.dm.	numeric	5 unique values 0 missing
SM14_EA.dm.	numeric	5 unique values 0 missing
SMTIV	numeric	6 unique values 0 missing
SpAD_AEA.dm.	numeric	6 unique values 0 missing
SpAD_EA.dm.	numeric	6 unique values 0 missing
SpDiam_EA.dm.	numeric	3 unique values 0 missing
SpMAD_AEA.dm.	numeric	5 unique values 0 missing
SpMAD_EA.dm.	numeric	6 unique values 0 missing
SpMax2_Bh.i.	numeric	5 unique values 0 missing
SpMax3_Bh.m.	numeric	6 unique values 0 missing
SpMax4_Bh.m.	numeric	5 unique values 0 missing
SpMax4_Bh.p.	numeric	5 unique values 0 missing
SpMax4_Bh.v.	numeric	4 unique values 0 missing
SpMax5_Bh.i.	numeric	5 unique values 0 missing
SpMax5_Bh.m.	numeric	6 unique values 0 missing
SpMax5_Bh.v.	numeric	5 unique values 0 missing
SpMax6_Bh.m.	numeric	5 unique values 0 missing
SpMax7_Bh.m.	numeric	5 unique values 0 missing
SpMax8_Bh.m.	numeric	4 unique values 0 missing
SpMax_EA.dm.	numeric	3 unique values 0 missing
SpMin1_Bh.p.	numeric	3 unique values 0 missing
SpMin1_Bh.v.	numeric	3 unique values 0 missing
SpMin3_Bh.s.	numeric	4 unique values 0 missing
SpMin4_Bh.s.	numeric	4 unique values 0 missing
SpMin5_Bh.e.	numeric	4 unique values 0 missing
SpMin5_Bh.i.	numeric	4 unique values 0 missing
SpMin5_Bh.p.	numeric	4 unique values 0 missing
SpMin5_Bh.v.	numeric	5 unique values 0 missing
SpMin6_Bh.e.	numeric	4 unique values 0 missing
SpMin6_Bh.i.	numeric	4 unique values 0 missing
SpMin6_Bh.v.	numeric	5 unique values 0 missing
SsCH3	numeric	6 unique values 0 missing
SsOH	numeric	6 unique values 0 missing
SssCH2	numeric	6 unique values 0 missing
SsssCH	numeric	6 unique values 0 missing
SssssC	numeric	6 unique values 0 missing
TIC0	numeric	6 unique values 0 missing
TIC1	numeric	6 unique values 0 missing
TIC2	numeric	6 unique values 0 missing
TPSA.Tot.	numeric	6 unique values 0 missing
X0sol	numeric	4 unique values 0 missing
X0v	numeric	6 unique values 0 missing
X1sol	numeric	4 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

161

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

160

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

13.42

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

2.19

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

0.8

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.65

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

297.08

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

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.65

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.08

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

MaxKurtosisOfNumericAtts

11.97

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-6.24

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

382075.42

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

6.51

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

99.38

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

18.29

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-3.46

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.62

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

3.45

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

2.11

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

32590.96

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.24

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.75

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

1.09

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

3.38

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

3812.19

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.46

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.01

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

Show all 62 properties