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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5652

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: CHEMBL5652 (TID: 101271), and it has 470 rows and 129 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.

131 features

pXC50 (target)	numeric	294 unique values 0 missing
molecule_id (row identifier)	nominal	470 unique values 0 missing
S2K	numeric	330 unique values 0 missing
P_VSA_MR_7	numeric	77 unique values 0 missing
ATS2i	numeric	252 unique values 0 missing
H.047	numeric	23 unique values 0 missing
Eig08_EA.bo.	numeric	239 unique values 0 missing
ATS2e	numeric	244 unique values 0 missing
Se	numeric	341 unique values 0 missing
C.005	numeric	4 unique values 0 missing
SM04_EA.bo.	numeric	267 unique values 0 missing
Eig02_EA.bo.	numeric	152 unique values 0 missing
SM12_AEA.ri.	numeric	152 unique values 0 missing
Si	numeric	350 unique values 0 missing
SM05_EA.bo.	numeric	253 unique values 0 missing
X2sol	numeric	270 unique values 0 missing
PCR	numeric	174 unique values 0 missing
ATS1i	numeric	222 unique values 0 missing
nBT	numeric	34 unique values 0 missing
SM06_EA.bo.	numeric	288 unique values 0 missing
P_VSA_i_2	numeric	383 unique values 0 missing
Eig02_AEA.bo.	numeric	178 unique values 0 missing
P_VSA_e_3	numeric	97 unique values 0 missing
SpMax5_Bh.m.	numeric	253 unique values 0 missing
piPC02	numeric	126 unique values 0 missing
SM02_EA.bo.	numeric	126 unique values 0 missing
PHI	numeric	333 unique values 0 missing
SpMax2_Bh.e.	numeric	173 unique values 0 missing
SpMax3_Bh.m.	numeric	199 unique values 0 missing
ATS1m	numeric	263 unique values 0 missing
SpMax2_Bh.p.	numeric	199 unique values 0 missing
SAtot	numeric	398 unique values 0 missing
Eig07_AEA.bo.	numeric	256 unique values 0 missing
ATS1e	numeric	222 unique values 0 missing
Eig07_EA.dm.	numeric	12 unique values 0 missing
ATSC2m	numeric	416 unique values 0 missing
CATS2D_08_AA	numeric	10 unique values 0 missing
SpMin7_Bh.v.	numeric	124 unique values 0 missing
Eig08_AEA.bo.	numeric	231 unique values 0 missing
SM03_EA.bo.	numeric	101 unique values 0 missing
ISIZ	numeric	34 unique values 0 missing
nAT	numeric	34 unique values 0 missing
TIC3	numeric	343 unique values 0 missing
TIC4	numeric	327 unique values 0 missing
TIC5	numeric	327 unique values 0 missing
C.043	numeric	3 unique values 0 missing
Ui	numeric	21 unique values 0 missing
ATS8m	numeric	355 unique values 0 missing
ATS8p	numeric	333 unique values 0 missing
ATS8v	numeric	324 unique values 0 missing
TIC1	numeric	404 unique values 0 missing
X0sol	numeric	198 unique values 0 missing
X0v	numeric	377 unique values 0 missing
X1sol	numeric	239 unique values 0 missing
P_VSA_LogP_4	numeric	145 unique values 0 missing
Eig07_AEA.ed.	numeric	232 unique values 0 missing
Eig13_AEA.bo.	numeric	216 unique values 0 missing
GATS4i	numeric	257 unique values 0 missing
ON0V	numeric	287 unique values 0 missing
nH	numeric	28 unique values 0 missing
SaaN	numeric	382 unique values 0 missing
P_VSA_e_2	numeric	396 unique values 0 missing
piPC06	numeric	294 unique values 0 missing
DLS_cons	numeric	43 unique values 0 missing
piPC03	numeric	200 unique values 0 missing
P_VSA_i_4	numeric	148 unique values 0 missing
Eig05_EA.dm.	numeric	20 unique values 0 missing
Eta_betaP	numeric	39 unique values 0 missing
ATS1v	numeric	218 unique values 0 missing
nCb.	numeric	9 unique values 0 missing
SpMin7_Bh.m.	numeric	107 unique values 0 missing
Sv	numeric	345 unique values 0 missing
VvdwMG	numeric	327 unique values 0 missing
Vx	numeric	327 unique values 0 missing
SM07_EA.bo.	numeric	290 unique values 0 missing
VvdwZAZ	numeric	352 unique values 0 missing
piPC01	numeric	48 unique values 0 missing
SCBO	numeric	48 unique values 0 missing
ATS7m	numeric	353 unique values 0 missing
SpMax2_Bh.m.	numeric	224 unique values 0 missing
piPC05	numeric	270 unique values 0 missing
SpMAD_EA.bo.	numeric	196 unique values 0 missing
SpMin2_Bh.e.	numeric	137 unique values 0 missing
SpMin2_Bh.i.	numeric	148 unique values 0 missing
CATS2D_06_DA	numeric	6 unique values 0 missing
SsssN	numeric	392 unique values 0 missing
ATS7v	numeric	329 unique values 0 missing
ATSC8i	numeric	359 unique values 0 missing
Sp	numeric	334 unique values 0 missing
SM08_EA.bo.	numeric	295 unique values 0 missing
SM09_EA.bo.	numeric	300 unique values 0 missing
SM11_EA.bo.	numeric	295 unique values 0 missing
BID	numeric	42 unique values 0 missing
CENT	numeric	299 unique values 0 missing
Chi0_EA.ri.	numeric	435 unique values 0 missing
CID	numeric	192 unique values 0 missing
Eig07_EA.ed.	numeric	257 unique values 0 missing
Eig09_AEA.bo.	numeric	203 unique values 0 missing
Eta_alpha	numeric	222 unique values 0 missing
IDDM	numeric	126 unique values 0 missing
IVDM	numeric	148 unique values 0 missing
nSK	numeric	23 unique values 0 missing
SM02_AEA.ri.	numeric	257 unique values 0 missing
SpMaxA_EA.ri.	numeric	47 unique values 0 missing
X1	numeric	266 unique values 0 missing
D.Dtr10	numeric	21 unique values 0 missing
nR10	numeric	2 unique values 0 missing
SpMin4_Bh.m.	numeric	171 unique values 0 missing
Psi_i_0	numeric	381 unique values 0 missing
SM06_AEA.bo.	numeric	261 unique values 0 missing
SpAD_EA.bo.	numeric	341 unique values 0 missing
P_VSA_LogP_7	numeric	44 unique values 0 missing
X1v	numeric	395 unique values 0 missing
SdO	numeric	403 unique values 0 missing
P_VSA_p_3	numeric	395 unique values 0 missing
P_VSA_v_3	numeric	395 unique values 0 missing
SM13_EA.bo.	numeric	296 unique values 0 missing
Eig05_AEA.bo.	numeric	262 unique values 0 missing
Eig06_EA.dm.	numeric	19 unique values 0 missing
Eig03_AEA.bo.	numeric	187 unique values 0 missing
Eta_F	numeric	453 unique values 0 missing
TIC2	numeric	383 unique values 0 missing
P_VSA_s_2	numeric	56 unique values 0 missing
P_VSA_e_1	numeric	28 unique values 0 missing
P_VSA_m_1	numeric	28 unique values 0 missing
P_VSA_v_1	numeric	28 unique values 0 missing
CATS2D_01_AA	numeric	5 unique values 0 missing
SM10_EA.bo.	numeric	298 unique values 0 missing
SpMax3_Bh.e.	numeric	185 unique values 0 missing
SM12_EA.bo.	numeric	304 unique values 0 missing
AMR	numeric	423 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

470

Number of instances (rows) of the dataset.

NumberOfFeatures

131

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

130

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

0.28

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

5.53

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

-0.83

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

6.89

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

12.7

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

-0.39

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.34

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.87

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

MaxKurtosisOfNumericAtts

89.11

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.03

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

1902.3

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

17.59

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

99.24

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

37.59

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-6.3

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.76

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

6.67

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

0.07

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

599.06

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

1.98

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

6.35

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

3.74

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

13.34

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

69.69

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.94

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.21

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.2

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

Show all 62 properties