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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3155

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: CHEMBL3155 (TID: 10209), and it has 1171 rows and 135 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.

137 features

pXC50 (target)	numeric	620 unique values 0 missing
molecule_id (row identifier)	nominal	1171 unique values 0 missing
SpMAD_EA.bo.	numeric	330 unique values 0 missing
nCrq	numeric	3 unique values 0 missing
CATS2D_02_DL	numeric	9 unique values 0 missing
Eta_F_A	numeric	471 unique values 0 missing
piPC10	numeric	789 unique values 0 missing
C.004	numeric	3 unique values 0 missing
nCq	numeric	3 unique values 0 missing
SM07_EA.ri.	numeric	755 unique values 0 missing
GGI6	numeric	474 unique values 0 missing
Eig04_AEA.bo.	numeric	500 unique values 0 missing
MATS5v	numeric	341 unique values 0 missing
H.	numeric	153 unique values 0 missing
D.Dtr06	numeric	886 unique values 0 missing
Mv	numeric	133 unique values 0 missing
P_VSA_LogP_4	numeric	140 unique values 0 missing
SRW09	numeric	72 unique values 0 missing
SM06_EA.ri.	numeric	718 unique values 0 missing
SM07_EA.bo.	numeric	676 unique values 0 missing
SM08_EA.bo.	numeric	693 unique values 0 missing
SssCH2	numeric	1024 unique values 0 missing
H.052	numeric	13 unique values 0 missing
SM10_EA.bo.	numeric	706 unique values 0 missing
SM09_EA.bo.	numeric	702 unique values 0 missing
SpMax1_Bh.p.	numeric	303 unique values 0 missing
C.006	numeric	10 unique values 0 missing
SdO	numeric	718 unique values 0 missing
SM11_EA.bo.	numeric	739 unique values 0 missing
SM12_EA.bo.	numeric	727 unique values 0 missing
SM15_EA.bo.	numeric	728 unique values 0 missing
SM05_EA.bo.	numeric	598 unique values 0 missing
GGI8	numeric	300 unique values 0 missing
SM13_EA.bo.	numeric	725 unique values 0 missing
SM05_EA.ri.	numeric	687 unique values 0 missing
SM14_EA.bo.	numeric	733 unique values 0 missing
NdO	numeric	5 unique values 0 missing
Eig05_EA.bo.	numeric	527 unique values 0 missing
SM15_AEA.ri.	numeric	527 unique values 0 missing
SM10_EA	numeric	718 unique values 0 missing
SpMin2_Bh.p.	numeric	242 unique values 0 missing
nBnz	numeric	5 unique values 0 missing
nO	numeric	8 unique values 0 missing
S2K	numeric	781 unique values 0 missing
H.047	numeric	32 unique values 0 missing
MDDD	numeric	864 unique values 0 missing
MATS8v	numeric	399 unique values 0 missing
SpMin4_Bh.p.	numeric	383 unique values 0 missing
Eig01_EA.ed.	numeric	435 unique values 0 missing
SM10_AEA.dm.	numeric	435 unique values 0 missing
SpMax_EA.ed.	numeric	435 unique values 0 missing
GATS8v	numeric	411 unique values 0 missing
D.Dtr09	numeric	355 unique values 0 missing
Eig01_EA.ri.	numeric	381 unique values 0 missing
SpDiam_EA.ri.	numeric	381 unique values 0 missing
SpMax_EA.ri.	numeric	381 unique values 0 missing
piPC09	numeric	756 unique values 0 missing
SpMin1_Bh.s.	numeric	306 unique values 0 missing
SpMaxA_AEA.ed.	numeric	222 unique values 0 missing
SpMin1_Bh.p.	numeric	177 unique values 0 missing
SpMaxA_EA	numeric	128 unique values 0 missing
TPSA.Tot.	numeric	365 unique values 0 missing
SM11_EA.ri.	numeric	805 unique values 0 missing
SM12_EA.ri.	numeric	848 unique values 0 missing
SM13_EA.ri.	numeric	819 unique values 0 missing
SM14_EA.ri.	numeric	858 unique values 0 missing
GGI7	numeric	383 unique values 0 missing
P_VSA_e_5	numeric	57 unique values 0 missing
Eig04_EA.bo.	numeric	503 unique values 0 missing
SM14_AEA.ri.	numeric	503 unique values 0 missing
SM15_AEA.ed.	numeric	742 unique values 0 missing
Eig03_EA.ri.	numeric	497 unique values 0 missing
SM15_EA.ri.	numeric	840 unique values 0 missing
Eta_F	numeric	1099 unique values 0 missing
SM06_EA.bo.	numeric	649 unique values 0 missing
SpMin3_Bh.e.	numeric	351 unique values 0 missing
SM10_EA.ri.	numeric	832 unique values 0 missing
PHI	numeric	795 unique values 0 missing
MSD	numeric	837 unique values 0 missing
MATS8m	numeric	426 unique values 0 missing
SpMAD_AEA.ed.	numeric	185 unique values 0 missing
SM07_EA.ed.	numeric	732 unique values 0 missing
piPC02	numeric	225 unique values 0 missing
SM02_EA.bo.	numeric	225 unique values 0 missing
C.024	numeric	19 unique values 0 missing
SpMin4_Bh.v.	numeric	386 unique values 0 missing
SM13_AEA.ed.	numeric	727 unique values 0 missing
SM14_AEA.ed.	numeric	700 unique values 0 missing
Eig01_AEA.ri.	numeric	400 unique values 0 missing
SpMax_AEA.ri.	numeric	400 unique values 0 missing
SpMax3_Bh.p.	numeric	388 unique values 0 missing
Eig04_EA.ed.	numeric	644 unique values 0 missing
SM13_AEA.dm.	numeric	644 unique values 0 missing
Eta_FL	numeric	857 unique values 0 missing
C.002	numeric	10 unique values 0 missing
SpMaxA_EA.ed.	numeric	313 unique values 0 missing
PW3	numeric	93 unique values 0 missing
Eig08_AEA.bo.	numeric	535 unique values 0 missing
SpMAD_AEA.bo.	numeric	148 unique values 0 missing
SM05_EA.ed.	numeric	682 unique values 0 missing
SpMax5_Bh.s.	numeric	574 unique values 0 missing
JGI3	numeric	57 unique values 0 missing
CSI	numeric	616 unique values 0 missing
SM04_EA.ed.	numeric	684 unique values 0 missing
Eig08_EA.bo.	numeric	570 unique values 0 missing
Eig07_EA.bo.	numeric	518 unique values 0 missing
O.	numeric	80 unique values 0 missing
SM09_EA.ri.	numeric	809 unique values 0 missing
SpMin3_Bh.i.	numeric	350 unique values 0 missing
GATS8p	numeric	447 unique values 0 missing
CIC1	numeric	657 unique values 0 missing
SM10_AEA.ed.	numeric	689 unique values 0 missing
RDCHI	numeric	694 unique values 0 missing
SM08_EA.ri.	numeric	773 unique values 0 missing
SpDiam_EA.ed.	numeric	496 unique values 0 missing
D.Dtr10	numeric	381 unique values 0 missing
P_VSA_p_2	numeric	297 unique values 0 missing
SpMin2_Bh.v.	numeric	234 unique values 0 missing
SpMin4_Bh.e.	numeric	414 unique values 0 missing
H.046	numeric	15 unique values 0 missing
SM09_EA.dm.	numeric	105 unique values 0 missing
SM11_EA.dm.	numeric	94 unique values 0 missing
SM13_EA.dm.	numeric	93 unique values 0 missing
SM15_EA.dm.	numeric	89 unique values 0 missing
Eig04_EA.ri.	numeric	569 unique values 0 missing
Uindex	numeric	879 unique values 0 missing
SM12_EA	numeric	751 unique values 0 missing
CATS2D_04_LL	numeric	28 unique values 0 missing
nCsp2	numeric	24 unique values 0 missing
ECC	numeric	451 unique values 0 missing
SIC1	numeric	252 unique values 0 missing
SddsN	numeric	23 unique values 0 missing
SpMaxA_AEA.ri.	numeric	156 unique values 0 missing
TPSA.NO.	numeric	312 unique values 0 missing
GATS1v	numeric	339 unique values 0 missing
ATS7s	numeric	768 unique values 0 missing
Eig03_EA	numeric	449 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1171

Number of instances (rows) of the dataset.

NumberOfFeatures

137

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

136

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile2KurtosisOfNumericAtts

2.28

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

Dimensionality

0.12

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

4.41

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.

MeanSkewnessOfNumericAtts

-0.01

Mean skewness among 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.

MeanStdDevOfNumericAtts

8.22

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.02

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.64

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.93

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.05

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

68.84

Maximum kurtosis among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

4.6

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

775.84

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.27

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

13.69

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-7.93

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.73

Percentage of nominal 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.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.83

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

3.24

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.16

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.89

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

MaxStdDevOfNumericAtts

320.49

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.8

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.

MeanAttributeEntropy

Average entropy of the attributes.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanKurtosisOfNumericAtts

4.65

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.59

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

20.34

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.24

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

AutoCorrelation

-0.02

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among 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.

Show all 62 properties