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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3568

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: CHEMBL3568 (TID: 11037), and it has 948 rows and 139 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.

141 features

pXC50 (target)	numeric	369 unique values 0 missing
molecule_id (row identifier)	nominal	948 unique values 0 missing
C.032	numeric	2 unique values 0 missing
O.	numeric	87 unique values 0 missing
Me	numeric	84 unique values 0 missing
CATS2D_02_AA	numeric	9 unique values 0 missing
O.057	numeric	2 unique values 0 missing
nO	numeric	7 unique values 0 missing
P_VSA_LogP_4	numeric	150 unique values 0 missing
CATS2D_05_LL	numeric	17 unique values 0 missing
nPyrimidines	numeric	2 unique values 0 missing
MATS2e	numeric	412 unique values 0 missing
MATS6m	numeric	415 unique values 0 missing
MATS1i	numeric	383 unique values 0 missing
SsOH	numeric	102 unique values 0 missing
P_VSA_e_5	numeric	47 unique values 0 missing
Eta_epsi_A	numeric	212 unique values 0 missing
MATS1p	numeric	299 unique values 0 missing
CATS2D_07_LL	numeric	23 unique values 0 missing
CATS2D_06_LL	numeric	21 unique values 0 missing
Eta_betaS_A	numeric	113 unique values 0 missing
NsOH	numeric	3 unique values 0 missing
GATS6m	numeric	455 unique values 0 missing
SdssC	numeric	482 unique values 0 missing
GATS4m	numeric	432 unique values 0 missing
nArOH	numeric	2 unique values 0 missing
NaaN	numeric	6 unique values 0 missing
SdNH	numeric	240 unique values 0 missing
N.075	numeric	6 unique values 0 missing
CATS2D_02_DA	numeric	10 unique values 0 missing
MATS1v	numeric	191 unique values 0 missing
ATSC2e	numeric	366 unique values 0 missing
ATSC4e	numeric	484 unique values 0 missing
N.	numeric	117 unique values 0 missing
CATS2D_04_DL	numeric	10 unique values 0 missing
P_VSA_m_3	numeric	72 unique values 0 missing
SaaN	numeric	346 unique values 0 missing
nN	numeric	10 unique values 0 missing
SpMax2_Bh.p.	numeric	446 unique values 0 missing
CATS2D_04_LL	numeric	14 unique values 0 missing
ALOGP	numeric	697 unique values 0 missing
CATS2D_04_DA	numeric	6 unique values 0 missing
MATS6e	numeric	422 unique values 0 missing
ATSC6p	numeric	802 unique values 0 missing
nThiophenes	numeric	2 unique values 0 missing
SIC0	numeric	175 unique values 0 missing
BIC0	numeric	172 unique values 0 missing
SsssN	numeric	296 unique values 0 missing
ALOGP2	numeric	718 unique values 0 missing
CATS2D_02_AP	numeric	4 unique values 0 missing
C.028	numeric	4 unique values 0 missing
Mi	numeric	82 unique values 0 missing
H.049	numeric	5 unique values 0 missing
ATSC5p	numeric	814 unique values 0 missing
GATS6s	numeric	547 unique values 0 missing
Eta_alpha_A	numeric	110 unique values 0 missing
ATSC4v	numeric	824 unique values 0 missing
AAC	numeric	348 unique values 0 missing
IC0	numeric	348 unique values 0 missing
SsssCH	numeric	365 unique values 0 missing
SpMin4_Bh.m.	numeric	453 unique values 0 missing
SpMin2_Bh.s.	numeric	412 unique values 0 missing
SpMax2_Bh.m.	numeric	486 unique values 0 missing
SpMin5_Bh.i.	numeric	480 unique values 0 missing
N.068	numeric	3 unique values 0 missing
C.024	numeric	17 unique values 0 missing
MATS6s	numeric	419 unique values 0 missing
N.074	numeric	3 unique values 0 missing
nRNR2	numeric	3 unique values 0 missing
CATS2D_03_LL	numeric	17 unique values 0 missing
GATS1i	numeric	451 unique values 0 missing
MAXDP	numeric	726 unique values 0 missing
TPSA.NO.	numeric	245 unique values 0 missing
P_VSA_v_2	numeric	249 unique values 0 missing
nCb.	numeric	7 unique values 0 missing
BLTA96	numeric	325 unique values 0 missing
BLTD48	numeric	321 unique values 0 missing
MLOGP	numeric	482 unique values 0 missing
nCconj	numeric	6 unique values 0 missing
DELS	numeric	828 unique values 0 missing
CATS2D_02_DL	numeric	9 unique values 0 missing
ATSC4p	numeric	825 unique values 0 missing
GATS4s	numeric	553 unique values 0 missing
ATSC5v	numeric	826 unique values 0 missing
SAacc	numeric	238 unique values 0 missing
ATSC7p	numeric	741 unique values 0 missing
P_VSA_LogP_7	numeric	108 unique values 0 missing
GATS1p	numeric	406 unique values 0 missing
SpMax1_Bh.s.	numeric	172 unique values 0 missing
CATS2D_03_DL	numeric	11 unique values 0 missing
ATSC3p	numeric	749 unique values 0 missing
SaaS	numeric	130 unique values 0 missing
nHAcc	numeric	14 unique values 0 missing
SpMin4_Bh.i.	numeric	475 unique values 0 missing
CATS2D_04_DP	numeric	5 unique values 0 missing
CATS2D_05_DL	numeric	10 unique values 0 missing
Psi_e_A	numeric	451 unique values 0 missing
Psi_i_A	numeric	451 unique values 0 missing
SssO	numeric	183 unique values 0 missing
Psychotic.80	numeric	2 unique values 0 missing
BLTF96	numeric	307 unique values 0 missing
SpMin6_Bh.s.	numeric	344 unique values 0 missing
SpMin4_Bh.e.	numeric	477 unique values 0 missing
X2Av	numeric	174 unique values 0 missing
X4Av	numeric	107 unique values 0 missing
P_VSA_p_2	numeric	214 unique values 0 missing
ATSC4s	numeric	836 unique values 0 missing
SpMin5_Bh.e.	numeric	476 unique values 0 missing
P_VSA_e_3	numeric	121 unique values 0 missing
X3Av	numeric	139 unique values 0 missing
P_VSA_MR_5	numeric	525 unique values 0 missing
P_VSA_s_6	numeric	218 unique values 0 missing
Eta_beta_A	numeric	301 unique values 0 missing
SpMin1_Bh.m.	numeric	240 unique values 0 missing
SpMax1_Bh.p.	numeric	349 unique values 0 missing
ATSC2s	numeric	793 unique values 0 missing
nHet	numeric	15 unique values 0 missing
MAXDN	numeric	615 unique values 0 missing
O.060	numeric	4 unique values 0 missing
GATS2e	numeric	511 unique values 0 missing
ATSC2p	numeric	671 unique values 0 missing
CATS2D_03_AA	numeric	6 unique values 0 missing
X0Av	numeric	195 unique values 0 missing
SpMax3_Bh.v.	numeric	557 unique values 0 missing
ATS3p	numeric	602 unique values 0 missing
MATS3m	numeric	360 unique values 0 missing
ATS6p	numeric	663 unique values 0 missing
ATSC3v	numeric	768 unique values 0 missing
SpMax3_Bh.s.	numeric	432 unique values 0 missing
X5v	numeric	716 unique values 0 missing
P_VSA_m_4	numeric	19 unique values 0 missing
SssCH2	numeric	708 unique values 0 missing
CATS2D_02_LL	numeric	21 unique values 0 missing
ATS4p	numeric	659 unique values 0 missing
SpMin1_Bh.i.	numeric	281 unique values 0 missing
SpMin1_Bh.e.	numeric	268 unique values 0 missing
H.	numeric	183 unique values 0 missing
GATS1s	numeric	511 unique values 0 missing
CATS2D_08_LL	numeric	17 unique values 0 missing
CATS2D_03_DA	numeric	6 unique values 0 missing
SpMax3_Bh.p.	numeric	547 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

948

Number of instances (rows) of the dataset.

NumberOfFeatures

141

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

140

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

0.38

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

2.74

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

8.77

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.19

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.27

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

AutoCorrelation

0.14

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

1.36

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

Dimensionality

0.15

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.89

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

1.54

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

5.29

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

0.99

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-1.54

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.86

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

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

37.76

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-3.36

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

179.05

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

3.72

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

3.85

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.11

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

5.61

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.02

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.78

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

73.09

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.12

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

3.02

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

Show all 62 properties