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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3384

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: CHEMBL3384 (TID: 11637), and it has 96 rows and 326 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.

328 features

pXC50 (target)	numeric	28 unique values 0 missing
molecule_id (row identifier)	nominal	96 unique values 0 missing
ATSC4m	numeric	96 unique values 0 missing
TPSA.NO.	numeric	88 unique values 0 missing
ATSC4s	numeric	96 unique values 0 missing
IC1	numeric	92 unique values 0 missing
ATSC5e	numeric	95 unique values 0 missing
Eta_betaS_A	numeric	58 unique values 0 missing
ATSC5m	numeric	96 unique values 0 missing
H.046	numeric	13 unique values 0 missing
ATSC5s	numeric	96 unique values 0 missing
JGI2	numeric	38 unique values 0 missing
ATSC6e	numeric	93 unique values 0 missing
P_VSA_MR_1	numeric	48 unique values 0 missing
ATSC6i	numeric	94 unique values 0 missing
SpMin4_Bh.s.	numeric	85 unique values 0 missing
ATSC6m	numeric	96 unique values 0 missing
SsCH3	numeric	82 unique values 0 missing
ATSC6s	numeric	96 unique values 0 missing
SpMin1_Bh.m.	numeric	69 unique values 0 missing
ATSC7e	numeric	92 unique values 0 missing
TPSA.Tot.	numeric	90 unique values 0 missing
ATSC7i	numeric	93 unique values 0 missing
H.047	numeric	26 unique values 0 missing
ATSC7m	numeric	96 unique values 0 missing
nN	numeric	9 unique values 0 missing
ATSC7p	numeric	95 unique values 0 missing
JGT	numeric	72 unique values 0 missing
ATSC7s	numeric	96 unique values 0 missing
Ui	numeric	22 unique values 0 missing
ATSC7v	numeric	96 unique values 0 missing
N.	numeric	55 unique values 0 missing
ATSC8e	numeric	94 unique values 0 missing
PDI	numeric	70 unique values 0 missing
ATSC8i	numeric	92 unique values 0 missing
P_VSA_e_3	numeric	69 unique values 0 missing
ATSC8m	numeric	96 unique values 0 missing
P_VSA_i_4	numeric	73 unique values 0 missing
ATSC8s	numeric	96 unique values 0 missing
BLTA96	numeric	86 unique values 0 missing
BAC	numeric	37 unique values 0 missing
BLTD48	numeric	82 unique values 0 missing
BBI	numeric	39 unique values 0 missing
MLOGP	numeric	92 unique values 0 missing
BIC2	numeric	76 unique values 0 missing
MLOGP2	numeric	94 unique values 0 missing
BIC3	numeric	73 unique values 0 missing
AAC	numeric	89 unique values 0 missing
BIC4	numeric	64 unique values 0 missing
AMW	numeric	91 unique values 0 missing
BIC5	numeric	63 unique values 0 missing
ARR	numeric	69 unique values 0 missing
BID	numeric	50 unique values 0 missing
ATS4i	numeric	95 unique values 0 missing
BLTF96	numeric	81 unique values 0 missing
ATSC1v	numeric	95 unique values 0 missing
Br.094	numeric	2 unique values 0 missing
ATSC3p	numeric	95 unique values 0 missing
C.	numeric	74 unique values 0 missing
ATSC4p	numeric	96 unique values 0 missing
C.004	numeric	2 unique values 0 missing
ATSC5v	numeric	96 unique values 0 missing
C.005	numeric	5 unique values 0 missing
BIC0	numeric	61 unique values 0 missing
C.006	numeric	9 unique values 0 missing
BIC1	numeric	77 unique values 0 missing
C.007	numeric	2 unique values 0 missing
C.003	numeric	3 unique values 0 missing
C.008	numeric	4 unique values 0 missing
CATS2D_01_LL	numeric	19 unique values 0 missing
C.009	numeric	3 unique values 0 missing
CATS2D_02_LL	numeric	20 unique values 0 missing
C.011	numeric	2 unique values 0 missing
CATS2D_03_LL	numeric	20 unique values 0 missing
C.012	numeric	2 unique values 0 missing
CATS2D_04_LL	numeric	20 unique values 0 missing
C.013	numeric	3 unique values 0 missing
CATS2D_05_LL	numeric	21 unique values 0 missing
C.015	numeric	2 unique values 0 missing
CATS2D_06_LL	numeric	23 unique values 0 missing
C.016	numeric	4 unique values 0 missing
CATS2D_07_LL	numeric	20 unique values 0 missing
C.017	numeric	3 unique values 0 missing
CATS2D_08_LL	numeric	18 unique values 0 missing
C.019	numeric	2 unique values 0 missing
CIC1	numeric	94 unique values 0 missing
C.021	numeric	2 unique values 0 missing
Eig01_EA.bo.	numeric	73 unique values 0 missing
C.022	numeric	3 unique values 0 missing
Eta_beta_A	numeric	80 unique values 0 missing
C.024	numeric	14 unique values 0 missing
Eta_betaP	numeric	35 unique values 0 missing
C.025	numeric	8 unique values 0 missing
Eta_betaP_A	numeric	83 unique values 0 missing
C.026	numeric	8 unique values 0 missing
Eta_C_A	numeric	90 unique values 0 missing
C.027	numeric	4 unique values 0 missing
Eta_epsi_A	numeric	73 unique values 0 missing
C.028	numeric	4 unique values 0 missing
Eta_F	numeric	96 unique values 0 missing
C.029	numeric	4 unique values 0 missing
Eta_F_A	numeric	79 unique values 0 missing
C.030	numeric	2 unique values 0 missing
Eta_FL	numeric	94 unique values 0 missing
C.031	numeric	2 unique values 0 missing
Eta_FL_A	numeric	69 unique values 0 missing
C.032	numeric	2 unique values 0 missing
Eta_L_A	numeric	70 unique values 0 missing
C.033	numeric	3 unique values 0 missing
GATS1m	numeric	84 unique values 0 missing
C.034	numeric	5 unique values 0 missing
GATS1v	numeric	86 unique values 0 missing
C.035	numeric	2 unique values 0 missing
GATS2v	numeric	84 unique values 0 missing
C.038	numeric	2 unique values 0 missing
H.	numeric	68 unique values 0 missing
C.039	numeric	2 unique values 0 missing
IC0	numeric	89 unique values 0 missing
C.040	numeric	4 unique values 0 missing
Me	numeric	44 unique values 0 missing
C.041	numeric	2 unique values 0 missing
Mp	numeric	71 unique values 0 missing
C.042	numeric	2 unique values 0 missing
nBM	numeric	24 unique values 0 missing
C.043	numeric	2 unique values 0 missing
nCp	numeric	6 unique values 0 missing
C.044	numeric	2 unique values 0 missing
nCrt	numeric	4 unique values 0 missing
CATS2D_00_DD	numeric	3 unique values 0 missing
nCsp3	numeric	20 unique values 0 missing
CATS2D_00_DP	numeric	3 unique values 0 missing
nCt	numeric	4 unique values 0 missing
CATS2D_00_PP	numeric	3 unique values 0 missing
nHAcc	numeric	11 unique values 0 missing
CATS2D_01_AA	numeric	4 unique values 0 missing
nHet	numeric	11 unique values 0 missing
CATS2D_01_AN	numeric	2 unique values 0 missing
NsssCH	numeric	8 unique values 0 missing
CATS2D_01_DA	numeric	2 unique values 0 missing
PCD	numeric	93 unique values 0 missing
CATS2D_01_DN	numeric	2 unique values 0 missing
PCR	numeric	83 unique values 0 missing
CATS2D_01_NL	numeric	2 unique values 0 missing
piPC04	numeric	89 unique values 0 missing
piPC07	numeric	91 unique values 0 missing
piPC08	numeric	94 unique values 0 missing
SIC1	numeric	77 unique values 0 missing
SM08_EA.bo.	numeric	94 unique values 0 missing
SM09_EA.bo.	numeric	94 unique values 0 missing
SM10_EA.bo.	numeric	94 unique values 0 missing
SM11_AEA.ri.	numeric	73 unique values 0 missing
SM11_EA.bo.	numeric	96 unique values 0 missing
SM12_EA.bo.	numeric	94 unique values 0 missing
SM13_EA.bo.	numeric	94 unique values 0 missing
SM14_EA.bo.	numeric	94 unique values 0 missing
SM15_EA.bo.	numeric	94 unique values 0 missing
SpMAD_EA.bo.	numeric	88 unique values 0 missing
SpMax_EA.bo.	numeric	73 unique values 0 missing
SpMin1_Bh.s.	numeric	83 unique values 0 missing
SpMin3_Bh.s.	numeric	81 unique values 0 missing
SsssCH	numeric	44 unique values 0 missing
Uc	numeric	24 unique values 0 missing
X4Av	numeric	35 unique values 0 missing
ZM2Per	numeric	95 unique values 0 missing
CIC0	numeric	92 unique values 0 missing
SIC0	numeric	73 unique values 0 missing
X0Av	numeric	62 unique values 0 missing
P_VSA_m_2	numeric	96 unique values 0 missing
SpMaxA_EA.ed.	numeric	78 unique values 0 missing
Rperim	numeric	21 unique values 0 missing
ALOGP	numeric	96 unique values 0 missing
ALOGP2	numeric	96 unique values 0 missing
MATS3i	numeric	81 unique values 0 missing
C.001	numeric	6 unique values 0 missing
CATS2D_09_LL	numeric	17 unique values 0 missing
MATS1i	numeric	85 unique values 0 missing
Eta_sh_p	numeric	68 unique values 0 missing
SpDiam_EA.ri.	numeric	80 unique values 0 missing
SpDiam_AEA.bo.	numeric	86 unique values 0 missing
Eig01_AEA.bo.	numeric	81 unique values 0 missing
P_VSA_i_3	numeric	91 unique values 0 missing
SpMax_AEA.bo.	numeric	81 unique values 0 missing
ZM2Kup	numeric	96 unique values 0 missing
GATS2m	numeric	86 unique values 0 missing
NsCH3	numeric	6 unique values 0 missing
P_VSA_e_1	numeric	33 unique values 0 missing
P_VSA_LogP_1	numeric	27 unique values 0 missing
P_VSA_LogP_5	numeric	84 unique values 0 missing
P_VSA_LogP_7	numeric	43 unique values 0 missing
P_VSA_m_1	numeric	33 unique values 0 missing
P_VSA_p_1	numeric	53 unique values 0 missing
P_VSA_s_2	numeric	39 unique values 0 missing
P_VSA_v_1	numeric	33 unique values 0 missing
SM06_EA.bo.	numeric	93 unique values 0 missing
SM07_EA.bo.	numeric	94 unique values 0 missing
SpMin2_Bh.s.	numeric	81 unique values 0 missing
SssssC	numeric	28 unique values 0 missing
BLI	numeric	77 unique values 0 missing
C.002	numeric	10 unique values 0 missing
Eta_beta	numeric	72 unique values 0 missing
piPC06	numeric	92 unique values 0 missing
SpDiam_EA.bo.	numeric	73 unique values 0 missing
X1Av	numeric	59 unique values 0 missing
X2Av	numeric	61 unique values 0 missing
X3Av	numeric	46 unique values 0 missing
X5Av	numeric	25 unique values 0 missing
ZM1MulPer	numeric	96 unique values 0 missing
ZM1Per	numeric	96 unique values 0 missing
ZM1V	numeric	81 unique values 0 missing
ZM2MulPer	numeric	96 unique values 0 missing
ZM2V	numeric	89 unique values 0 missing
Mv	numeric	70 unique values 0 missing
ATSC3v	numeric	95 unique values 0 missing
P_VSA_p_2	numeric	91 unique values 0 missing
P_VSA_MR_7	numeric	47 unique values 0 missing
ATSC2p	numeric	95 unique values 0 missing
HNar	numeric	68 unique values 0 missing
X0A	numeric	44 unique values 0 missing
GATS2p	numeric	87 unique values 0 missing
ATSC2v	numeric	96 unique values 0 missing
ATSC4v	numeric	96 unique values 0 missing
GATS6v	numeric	82 unique values 0 missing
SpMAD_AEA.ed.	numeric	66 unique values 0 missing
nAB	numeric	19 unique values 0 missing
piPC09	numeric	93 unique values 0 missing
piPC10	numeric	96 unique values 0 missing
SpMin3_Bh.m.	numeric	77 unique values 0 missing
ATSC6v	numeric	96 unique values 0 missing
Eig01_AEA.ri.	numeric	83 unique values 0 missing
SpMax_AEA.ri.	numeric	83 unique values 0 missing
ATSC1p	numeric	95 unique values 0 missing
P_VSA_v_2	numeric	91 unique values 0 missing
NNRS	numeric	13 unique values 0 missing
X3A	numeric	31 unique values 0 missing
ATS5i	numeric	92 unique values 0 missing
nCs	numeric	11 unique values 0 missing
ATS4e	numeric	93 unique values 0 missing
ATS8e	numeric	93 unique values 0 missing
ATS8i	numeric	93 unique values 0 missing
ATSC8p	numeric	96 unique values 0 missing
ATSC8v	numeric	96 unique values 0 missing
ATS6i	numeric	92 unique values 0 missing
GNar	numeric	74 unique values 0 missing
Eig01_AEA.ed.	numeric	81 unique values 0 missing
Eig01_EA	numeric	75 unique values 0 missing
Eig01_EA.ed.	numeric	83 unique values 0 missing
SM08_EA.ed.	numeric	88 unique values 0 missing
SM09_AEA.bo.	numeric	75 unique values 0 missing
SM09_EA.ed.	numeric	90 unique values 0 missing
SM10_AEA.dm.	numeric	83 unique values 0 missing
SM10_EA.ed.	numeric	90 unique values 0 missing
SM11_EA.ed.	numeric	91 unique values 0 missing
SM12_EA.ed.	numeric	90 unique values 0 missing
SM13_EA.ed.	numeric	88 unique values 0 missing
SM14_AEA.ed.	numeric	91 unique values 0 missing
SM14_EA.ed.	numeric	89 unique values 0 missing
SM15_AEA.ed.	numeric	89 unique values 0 missing
SM15_EA.ed.	numeric	88 unique values 0 missing
SpDiam_AEA.ed.	numeric	86 unique values 0 missing
SpDiam_EA	numeric	75 unique values 0 missing
SpMax_AEA.ed.	numeric	81 unique values 0 missing
SpMax_EA	numeric	75 unique values 0 missing
SpMax_EA.ed.	numeric	83 unique values 0 missing
ATS5e	numeric	94 unique values 0 missing
ATSC5p	numeric	96 unique values 0 missing
SpDiam_EA.ed.	numeric	88 unique values 0 missing
ATSC6p	numeric	95 unique values 0 missing
ATS6e	numeric	92 unique values 0 missing
X2A	numeric	38 unique values 0 missing
ATSC4i	numeric	93 unique values 0 missing
ATSC5i	numeric	93 unique values 0 missing
SM13_AEA.ed.	numeric	88 unique values 0 missing
SpDiam_AEA.ri.	numeric	87 unique values 0 missing
AECC	numeric	91 unique values 0 missing
AMR	numeric	96 unique values 0 missing
ATS1e	numeric	90 unique values 0 missing
ATS1i	numeric	89 unique values 0 missing
ATS1m	numeric	89 unique values 0 missing
ATS1p	numeric	90 unique values 0 missing
ATS1s	numeric	88 unique values 0 missing
ATS1v	numeric	87 unique values 0 missing
ATS2e	numeric	85 unique values 0 missing
ATS2i	numeric	93 unique values 0 missing
ATS2m	numeric	93 unique values 0 missing
ATS2p	numeric	91 unique values 0 missing
ATS2s	numeric	96 unique values 0 missing
ATS2v	numeric	95 unique values 0 missing
ATS3e	numeric	92 unique values 0 missing
ATS3i	numeric	92 unique values 0 missing
ATS3m	numeric	88 unique values 0 missing
ATS3p	numeric	92 unique values 0 missing
ATS3s	numeric	88 unique values 0 missing
ATS3v	numeric	93 unique values 0 missing
ATS4m	numeric	89 unique values 0 missing
ATS4p	numeric	92 unique values 0 missing
ATS4s	numeric	95 unique values 0 missing
ATS4v	numeric	93 unique values 0 missing
ATS5m	numeric	91 unique values 0 missing
ATS5p	numeric	94 unique values 0 missing
ATS5s	numeric	94 unique values 0 missing
ATS5v	numeric	94 unique values 0 missing
ATS6m	numeric	90 unique values 0 missing
ATS6p	numeric	94 unique values 0 missing
ATS6s	numeric	91 unique values 0 missing
ATS6v	numeric	91 unique values 0 missing
ATS7e	numeric	94 unique values 0 missing
ATS7i	numeric	93 unique values 0 missing
ATS7m	numeric	91 unique values 0 missing
ATS7p	numeric	95 unique values 0 missing
ATS7s	numeric	93 unique values 0 missing
ATS7v	numeric	94 unique values 0 missing
ATS8m	numeric	92 unique values 0 missing
ATS8p	numeric	94 unique values 0 missing
ATS8s	numeric	94 unique values 0 missing
ATS8v	numeric	93 unique values 0 missing
ATSC1e	numeric	77 unique values 0 missing
ATSC1i	numeric	88 unique values 0 missing
ATSC1m	numeric	94 unique values 0 missing
ATSC1s	numeric	96 unique values 0 missing
ATSC2e	numeric	85 unique values 0 missing
ATSC2i	numeric	91 unique values 0 missing
ATSC2m	numeric	95 unique values 0 missing
ATSC2s	numeric	95 unique values 0 missing
ATSC3e	numeric	92 unique values 0 missing
ATSC3i	numeric	92 unique values 0 missing
ATSC3m	numeric	96 unique values 0 missing
ATSC3s	numeric	96 unique values 0 missing
ATSC4e	numeric	88 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

328

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

327

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

3.42

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.31

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

4.19

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

8.91

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

0.48

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.99

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.47

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

MaxKurtosisOfNumericAtts

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-4.19

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

727.29

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

1.42

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

99.7

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

12.03

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-4.38

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.3

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

9.8

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

1.01

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

179.54

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.27

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

3.03

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

0.72

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

3.31

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

28.62

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.02

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.3

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.21

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

Show all 62 properties