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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3587

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: CHEMBL3587 (TID: 11409), and it has 927 rows and 138 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.

140 features

pXC50 (target)	numeric	345 unique values 0 missing
molecule_id (row identifier)	nominal	927 unique values 0 missing
GATS5m	numeric	518 unique values 0 missing
Eig05_AEA.dm.	numeric	584 unique values 0 missing
I.099	numeric	3 unique values 0 missing
nI	numeric	3 unique values 0 missing
NsI	numeric	3 unique values 0 missing
P_VSA_p_4	numeric	4 unique values 0 missing
P_VSA_v_4	numeric	3 unique values 0 missing
O.056	numeric	3 unique values 0 missing
MATS2e	numeric	432 unique values 0 missing
ATS6s	numeric	655 unique values 0 missing
P_VSA_m_5	numeric	6 unique values 0 missing
ATSC3m	numeric	863 unique values 0 missing
C.026	numeric	9 unique values 0 missing
nRNHO	numeric	3 unique values 0 missing
SpMax6_Bh.s.	numeric	562 unique values 0 missing
C.040	numeric	5 unique values 0 missing
ATSC8s	numeric	879 unique values 0 missing
nROH	numeric	4 unique values 0 missing
Eig07_AEA.dm.	numeric	609 unique values 0 missing
P_VSA_MR_3	numeric	20 unique values 0 missing
Eig08_AEA.dm.	numeric	596 unique values 0 missing
Eig02_AEA.dm.	numeric	483 unique values 0 missing
IC1	numeric	587 unique values 0 missing
GATS4m	numeric	485 unique values 0 missing
ATSC4m	numeric	891 unique values 0 missing
ATSC8m	numeric	873 unique values 0 missing
SpMAD_EA.ri.	numeric	211 unique values 0 missing
ATS7i	numeric	681 unique values 0 missing
P_VSA_m_3	numeric	173 unique values 0 missing
Eig04_EA.dm.	numeric	54 unique values 0 missing
CATS2D_02_DL	numeric	10 unique values 0 missing
ATSC3e	numeric	553 unique values 0 missing
IC2	numeric	642 unique values 0 missing
P_VSA_i_1	numeric	24 unique values 0 missing
MCD	numeric	183 unique values 0 missing
MATS2s	numeric	354 unique values 0 missing
SpMax2_Bh.m.	numeric	352 unique values 0 missing
ATS7s	numeric	655 unique values 0 missing
O.059	numeric	3 unique values 0 missing
P_VSA_s_5	numeric	71 unique values 0 missing
GATS2p	numeric	417 unique values 0 missing
SpMax8_Bh.s.	numeric	599 unique values 0 missing
SpMax1_Bh.m.	numeric	280 unique values 0 missing
RBN	numeric	15 unique values 0 missing
PHI	numeric	732 unique values 0 missing
nOHp	numeric	3 unique values 0 missing
GATS1p	numeric	482 unique values 0 missing
BIC3	numeric	184 unique values 0 missing
nOHs	numeric	3 unique values 0 missing
SpDiam_AEA.ri.	numeric	406 unique values 0 missing
SsOH	numeric	345 unique values 0 missing
Eig04_AEA.dm.	numeric	573 unique values 0 missing
SM11_AEA.ed.	numeric	603 unique values 0 missing
GATS5p	numeric	456 unique values 0 missing
ATSC7s	numeric	886 unique values 0 missing
SM12_AEA.ed.	numeric	600 unique values 0 missing
N.066	numeric	3 unique values 0 missing
nRNH2	numeric	3 unique values 0 missing
GATS6p	numeric	466 unique values 0 missing
CATS2D_04_DA	numeric	8 unique values 0 missing
N.074	numeric	4 unique values 0 missing
GATS7m	numeric	566 unique values 0 missing
SM14_AEA.ed.	numeric	617 unique values 0 missing
SpMax7_Bh.e.	numeric	479 unique values 0 missing
SM07_EA.ed.	numeric	604 unique values 0 missing
nArX	numeric	5 unique values 0 missing
GATS6m	numeric	517 unique values 0 missing
SM08_EA.ed.	numeric	614 unique values 0 missing
SsI	numeric	65 unique values 0 missing
ATS5s	numeric	649 unique values 0 missing
SAdon	numeric	94 unique values 0 missing
GGI6	numeric	459 unique values 0 missing
SM13_AEA.ed.	numeric	610 unique values 0 missing
ATS4m	numeric	623 unique values 0 missing
Eig06_AEA.dm.	numeric	628 unique values 0 missing
CATS2D_03_DL	numeric	12 unique values 0 missing
SM15_AEA.ed.	numeric	618 unique values 0 missing
ZM2V	numeric	365 unique values 0 missing
ZM2MulPer	numeric	856 unique values 0 missing
SpDiam_EA.ed.	numeric	575 unique values 0 missing
ATSC4s	numeric	892 unique values 0 missing
SM09_EA.ed.	numeric	623 unique values 0 missing
Eig03_EA.dm.	numeric	66 unique values 0 missing
ZM1V	numeric	230 unique values 0 missing
TIE	numeric	892 unique values 0 missing
P_VSA_MR_8	numeric	27 unique values 0 missing
ZM2Per	numeric	855 unique values 0 missing
Eig09_AEA.dm.	numeric	603 unique values 0 missing
SpDiam_AEA.dm.	numeric	429 unique values 0 missing
Eta_B	numeric	330 unique values 0 missing
LLS_01	numeric	7 unique values 0 missing
SpMAD_EA.dm.	numeric	351 unique values 0 missing
RCI	numeric	49 unique values 0 missing
RFD	numeric	46 unique values 0 missing
S2K	numeric	743 unique values 0 missing
SpMax7_Bh.s.	numeric	587 unique values 0 missing
CATS2D_02_PL	numeric	8 unique values 0 missing
S1K	numeric	706 unique values 0 missing
ATSC1e	numeric	272 unique values 0 missing
SM10_EA.ed.	numeric	642 unique values 0 missing
SsNH2	numeric	252 unique values 0 missing
nO	numeric	10 unique values 0 missing
SpMax7_Bh.i.	numeric	453 unique values 0 missing
Eig14_AEA.dm.	numeric	566 unique values 0 missing
ATS8m	numeric	697 unique values 0 missing
Eig04_EA	numeric	497 unique values 0 missing
SM12_AEA.bo.	numeric	497 unique values 0 missing
IDDE	numeric	352 unique values 0 missing
ATS6m	numeric	648 unique values 0 missing
SpMin3_Bh.s.	numeric	440 unique values 0 missing
GATS7p	numeric	501 unique values 0 missing
ATSC3i	numeric	665 unique values 0 missing
ATSC7e	numeric	594 unique values 0 missing
ATS7m	numeric	664 unique values 0 missing
ATS7p	numeric	658 unique values 0 missing
SM11_EA	numeric	601 unique values 0 missing
Eig07_AEA.ed.	numeric	576 unique values 0 missing
MWC09	numeric	556 unique values 0 missing
P_VSA_MR_5	numeric	615 unique values 0 missing
ATS5m	numeric	619 unique values 0 missing
ATSC6s	numeric	894 unique values 0 missing
SM10_EA	numeric	591 unique values 0 missing
SM04_EA.dm.	numeric	390 unique values 0 missing
SM11_EA.ed.	numeric	633 unique values 0 missing
Hy	numeric	453 unique values 0 missing
SM15_EA.ed.	numeric	631 unique values 0 missing
F.084	numeric	4 unique values 0 missing
SM03_AEA.ed.	numeric	470 unique values 0 missing
GATS2m	numeric	398 unique values 0 missing
SsF	numeric	246 unique values 0 missing
ATS7e	numeric	678 unique values 0 missing
CATS2D_04_DP	numeric	4 unique values 0 missing
DELS	numeric	889 unique values 0 missing
SM14_EA	numeric	648 unique values 0 missing
ZM1Mad	numeric	816 unique values 0 missing
ATS7v	numeric	656 unique values 0 missing
ATS6v	numeric	661 unique values 0 missing
Psi_e_A	numeric	527 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

927

Number of instances (rows) of the dataset.

NumberOfFeatures

140

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

139

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

0.15

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

2.04

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

0.7

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.7

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

8.37

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

0.63

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.12

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.58

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

MaxKurtosisOfNumericAtts

237.5

Maximum 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.

MaxMeansOfNumericAtts

664.92

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.

Quartile3KurtosisOfNumericAtts

5.99

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

99.29

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

16.48

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-3.93

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.71

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

11.67

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.05

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.51

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

163.16

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.46

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.82

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

0.89

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

8.64

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

25.16

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.34

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.05

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.33

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

Show all 62 properties