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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2935

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: CHEMBL2935 (TID: 17096), and it has 81 rows and 255 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.

257 features

pXC50 (target)	numeric	79 unique values 0 missing
molecule_id (row identifier)	nominal	81 unique values 0 missing
PDI	numeric	52 unique values 0 missing
P_VSA_MR_6	numeric	49 unique values 0 missing
P_VSA_MR_5	numeric	53 unique values 0 missing
P_VSA_MR_3	numeric	9 unique values 0 missing
SpDiam_EA.ed.	numeric	34 unique values 0 missing
P_VSA_e_5	numeric	13 unique values 0 missing
MATS2i	numeric	65 unique values 0 missing
Eta_betaP_A	numeric	40 unique values 0 missing
TPSA.Tot.	numeric	36 unique values 0 missing
LOC	numeric	36 unique values 0 missing
Eig01_AEA.ri.	numeric	42 unique values 0 missing
SpMax_AEA.ri.	numeric	42 unique values 0 missing
Eta_beta_A	numeric	57 unique values 0 missing
ATSC8s	numeric	77 unique values 0 missing
SM13_EA.ed.	numeric	41 unique values 0 missing
ATSC8e	numeric	73 unique values 0 missing
SM14_EA.ri.	numeric	68 unique values 0 missing
SM15_EA.ri.	numeric	67 unique values 0 missing
O.	numeric	34 unique values 0 missing
ATSC1s	numeric	76 unique values 0 missing
P_VSA_m_3	numeric	18 unique values 0 missing
JGI2	numeric	28 unique values 0 missing
ATSC4e	numeric	74 unique values 0 missing
Mp	numeric	47 unique values 0 missing
ATSC2e	numeric	68 unique values 0 missing
ATSC4s	numeric	79 unique values 0 missing
ATS3s	numeric	76 unique values 0 missing
ATSC3e	numeric	72 unique values 0 missing
GGI2	numeric	15 unique values 0 missing
P_VSA_p_2	numeric	31 unique values 0 missing
nO	numeric	5 unique values 0 missing
ATSC7s	numeric	79 unique values 0 missing
P_VSA_v_2	numeric	36 unique values 0 missing
SAacc	numeric	36 unique values 0 missing
DLS_06	numeric	3 unique values 0 missing
SM07_EA.ri.	numeric	65 unique values 0 missing
SM08_EA.ri.	numeric	65 unique values 0 missing
SM09_EA.ri.	numeric	68 unique values 0 missing
SM10_EA.ri.	numeric	70 unique values 0 missing
SM11_EA.ri.	numeric	64 unique values 0 missing
SM12_EA.ri.	numeric	68 unique values 0 missing
SM13_EA.ri.	numeric	67 unique values 0 missing
ATSC5s	numeric	79 unique values 0 missing
DELS	numeric	79 unique values 0 missing
Eig02_AEA.dm.	numeric	62 unique values 0 missing
MCD	numeric	29 unique values 0 missing
PCR	numeric	48 unique values 0 missing
ATSC3s	numeric	79 unique values 0 missing
Eig02_EA.ed.	numeric	41 unique values 0 missing
SM11_AEA.dm.	numeric	41 unique values 0 missing
ATSC7e	numeric	73 unique values 0 missing
SpDiam_AEA.ri.	numeric	47 unique values 0 missing
ARR	numeric	36 unique values 0 missing
TPSA.NO.	numeric	32 unique values 0 missing
Eig02_AEA.ed.	numeric	38 unique values 0 missing
SpMax2_Bh.s.	numeric	37 unique values 0 missing
ATSC1e	numeric	56 unique values 0 missing
MATS7v	numeric	73 unique values 0 missing
ATSC2s	numeric	79 unique values 0 missing
SpMax1_Bh.s.	numeric	19 unique values 0 missing
MATS7m	numeric	74 unique values 0 missing
IC1	numeric	69 unique values 0 missing
ALOGP	numeric	74 unique values 0 missing
GNar	numeric	32 unique values 0 missing
JGI6	numeric	13 unique values 0 missing
X0A	numeric	27 unique values 0 missing
AAC	numeric	59 unique values 0 missing
IC0	numeric	59 unique values 0 missing
Eig01_AEA.ed.	numeric	30 unique values 0 missing
Eig01_EA	numeric	31 unique values 0 missing
SM09_AEA.bo.	numeric	31 unique values 0 missing
SpDiam_EA	numeric	31 unique values 0 missing
SpMax_AEA.ed.	numeric	30 unique values 0 missing
SpMax_EA	numeric	31 unique values 0 missing
SaaNH	numeric	63 unique values 0 missing
MAXDP	numeric	76 unique values 0 missing
SpMax5_Bh.s.	numeric	60 unique values 0 missing
SpMax3_Bh.s.	numeric	48 unique values 0 missing
DLS_07	numeric	2 unique values 0 missing
nHet	numeric	10 unique values 0 missing
Eig01_AEA.dm.	numeric	49 unique values 0 missing
SpMax_AEA.dm.	numeric	49 unique values 0 missing
MAXDN	numeric	69 unique values 0 missing
Eta_sh_y	numeric	52 unique values 0 missing
GGI3	numeric	27 unique values 0 missing
D.Dtr05	numeric	46 unique values 0 missing
MATS4v	numeric	71 unique values 0 missing
GATS8s	numeric	76 unique values 0 missing
AECC	numeric	41 unique values 0 missing
ALOGP2	numeric	74 unique values 0 missing
AMR	numeric	74 unique values 0 missing
AMW	numeric	63 unique values 0 missing
ATS1e	numeric	62 unique values 0 missing
ATS1i	numeric	63 unique values 0 missing
ATS1m	numeric	63 unique values 0 missing
ATS1p	numeric	64 unique values 0 missing
ATS1s	numeric	74 unique values 0 missing
ATS1v	numeric	63 unique values 0 missing
ATS2e	numeric	67 unique values 0 missing
ATS2i	numeric	69 unique values 0 missing
ATS2m	numeric	70 unique values 0 missing
ATS2p	numeric	68 unique values 0 missing
ATS2s	numeric	72 unique values 0 missing
ATS2v	numeric	67 unique values 0 missing
ATS3e	numeric	70 unique values 0 missing
ATS3i	numeric	75 unique values 0 missing
ATS3m	numeric	72 unique values 0 missing
ATS3p	numeric	74 unique values 0 missing
ATS3v	numeric	76 unique values 0 missing
ATS4e	numeric	75 unique values 0 missing
ATS4i	numeric	75 unique values 0 missing
ATS4m	numeric	76 unique values 0 missing
ATS4p	numeric	75 unique values 0 missing
ATS4s	numeric	79 unique values 0 missing
ATS4v	numeric	79 unique values 0 missing
ATS5e	numeric	72 unique values 0 missing
ATS5i	numeric	78 unique values 0 missing
ATS5m	numeric	77 unique values 0 missing
ATS5p	numeric	76 unique values 0 missing
ATS5s	numeric	76 unique values 0 missing
ATS5v	numeric	76 unique values 0 missing
ATS6e	numeric	76 unique values 0 missing
ATS6i	numeric	77 unique values 0 missing
ATS6m	numeric	74 unique values 0 missing
ATS6p	numeric	71 unique values 0 missing
ATS6s	numeric	76 unique values 0 missing
ATS6v	numeric	76 unique values 0 missing
ATS7e	numeric	78 unique values 0 missing
ATS7i	numeric	74 unique values 0 missing
ATS7m	numeric	76 unique values 0 missing
ATS7p	numeric	77 unique values 0 missing
ATS7s	numeric	74 unique values 0 missing
ATS7v	numeric	78 unique values 0 missing
ATS8e	numeric	75 unique values 0 missing
ATS8i	numeric	75 unique values 0 missing
ATS8m	numeric	75 unique values 0 missing
ATS8p	numeric	74 unique values 0 missing
ATS8s	numeric	75 unique values 0 missing
ATS8v	numeric	75 unique values 0 missing
ATSC1i	numeric	59 unique values 0 missing
ATSC1m	numeric	62 unique values 0 missing
ATSC1p	numeric	65 unique values 0 missing
ATSC1v	numeric	64 unique values 0 missing
ATSC2i	numeric	67 unique values 0 missing
ATSC2m	numeric	71 unique values 0 missing
ATSC2p	numeric	71 unique values 0 missing
ATSC2v	numeric	71 unique values 0 missing
ATSC3i	numeric	71 unique values 0 missing
ATSC3m	numeric	78 unique values 0 missing
ATSC3p	numeric	78 unique values 0 missing
ATSC3v	numeric	78 unique values 0 missing
ATSC4i	numeric	75 unique values 0 missing
ATSC4m	numeric	79 unique values 0 missing
ATSC4p	numeric	79 unique values 0 missing
ATSC4v	numeric	79 unique values 0 missing
ATSC5e	numeric	72 unique values 0 missing
ATSC5i	numeric	76 unique values 0 missing
ATSC5m	numeric	79 unique values 0 missing
ATSC5p	numeric	79 unique values 0 missing
ATSC5v	numeric	78 unique values 0 missing
ATSC6e	numeric	76 unique values 0 missing
ATSC6i	numeric	75 unique values 0 missing
ATSC6m	numeric	79 unique values 0 missing
ATSC6p	numeric	78 unique values 0 missing
ATSC6s	numeric	79 unique values 0 missing
ATSC6v	numeric	77 unique values 0 missing
ATSC7i	numeric	75 unique values 0 missing
ATSC7m	numeric	79 unique values 0 missing
ATSC7p	numeric	79 unique values 0 missing
ATSC7v	numeric	79 unique values 0 missing
ATSC8i	numeric	75 unique values 0 missing
ATSC8m	numeric	77 unique values 0 missing
ATSC8p	numeric	77 unique values 0 missing
ATSC8v	numeric	77 unique values 0 missing
BAC	numeric	23 unique values 0 missing
BBI	numeric	21 unique values 0 missing
BIC0	numeric	54 unique values 0 missing
BIC1	numeric	56 unique values 0 missing
BIC2	numeric	57 unique values 0 missing
BIC3	numeric	57 unique values 0 missing
BIC4	numeric	49 unique values 0 missing
BIC5	numeric	49 unique values 0 missing
BID	numeric	33 unique values 0 missing
BLI	numeric	69 unique values 0 missing
BLTA96	numeric	60 unique values 0 missing
BLTD48	numeric	61 unique values 0 missing
BLTF96	numeric	62 unique values 0 missing
C.	numeric	42 unique values 0 missing
C.001	numeric	3 unique values 0 missing
C.002	numeric	8 unique values 0 missing
C.003	numeric	4 unique values 0 missing
C.004	numeric	2 unique values 0 missing
C.005	numeric	2 unique values 0 missing
C.006	numeric	6 unique values 0 missing
C.007	numeric	2 unique values 0 missing
C.008	numeric	4 unique values 0 missing
C.010	numeric	2 unique values 0 missing
C.013	numeric	2 unique values 0 missing
C.016	numeric	2 unique values 0 missing
C.017	numeric	2 unique values 0 missing
C.018	numeric	2 unique values 0 missing
C.020	numeric	2 unique values 0 missing
C.024	numeric	7 unique values 0 missing
C.025	numeric	5 unique values 0 missing
C.026	numeric	4 unique values 0 missing
C.027	numeric	4 unique values 0 missing
C.028	numeric	4 unique values 0 missing
C.029	numeric	3 unique values 0 missing
C.030	numeric	2 unique values 0 missing
C.031	numeric	2 unique values 0 missing
C.032	numeric	2 unique values 0 missing
C.033	numeric	4 unique values 0 missing
C.034	numeric	3 unique values 0 missing
C.035	numeric	2 unique values 0 missing
C.039	numeric	2 unique values 0 missing
C.040	numeric	3 unique values 0 missing
C.041	numeric	2 unique values 0 missing
C.042	numeric	2 unique values 0 missing
C.043	numeric	2 unique values 0 missing
C.044	numeric	2 unique values 0 missing
CATS2D_00_DD	numeric	3 unique values 0 missing
CATS2D_00_DP	numeric	3 unique values 0 missing
CATS2D_00_PP	numeric	3 unique values 0 missing
CATS2D_01_AN	numeric	2 unique values 0 missing
CATS2D_01_DA	numeric	2 unique values 0 missing
CATS2D_01_DN	numeric	3 unique values 0 missing
CATS2D_01_LL	numeric	15 unique values 0 missing
CATS2D_01_NL	numeric	2 unique values 0 missing
CATS2D_02_AA	numeric	4 unique values 0 missing
CATS2D_02_AL	numeric	6 unique values 0 missing
CATS2D_02_AP	numeric	4 unique values 0 missing
CATS2D_02_DA	numeric	5 unique values 0 missing
CATS2D_02_DD	numeric	4 unique values 0 missing
CATS2D_02_DL	numeric	4 unique values 0 missing
CATS2D_02_DP	numeric	3 unique values 0 missing
CATS2D_02_LL	numeric	16 unique values 0 missing
CATS2D_02_NL	numeric	2 unique values 0 missing
CATS2D_02_PL	numeric	2 unique values 0 missing
CATS2D_03_AA	numeric	3 unique values 0 missing
CATS2D_03_AL	numeric	7 unique values 0 missing
CATS2D_03_AP	numeric	2 unique values 0 missing
CATS2D_03_DA	numeric	4 unique values 0 missing
CATS2D_03_DD	numeric	5 unique values 0 missing
CATS2D_03_DL	numeric	5 unique values 0 missing
CATS2D_03_DP	numeric	2 unique values 0 missing
CATS2D_03_LL	numeric	13 unique values 0 missing
CATS2D_03_NL	numeric	3 unique values 0 missing
CATS2D_03_PL	numeric	2 unique values 0 missing
CATS2D_04_AA	numeric	4 unique values 0 missing
CATS2D_04_AL	numeric	9 unique values 0 missing
CATS2D_04_AP	numeric	4 unique values 0 missing
CATS2D_04_DA	numeric	5 unique values 0 missing
CATS2D_04_DD	numeric	5 unique values 0 missing
CATS2D_04_DL	numeric	6 unique values 0 missing
CATS2D_04_DN	numeric	2 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

257

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

256

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

0.61

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

6.26

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

9.35

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.25

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.25

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

AutoCorrelation

-0.24

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

1.94

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

Dimensionality

3.17

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.85

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.08

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

4.08

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

0.87

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

0.51

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

-2.55

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

161.34

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

4.87

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

99.61

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

5.65

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-3.55

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.39

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

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

1.64

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

81.74

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.55

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.37

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

Show all 62 properties