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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4769

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: CHEMBL4769 (TID: 10108), and it has 96 rows and 123 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.

125 features

pXC50 (target)	numeric	67 unique values 0 missing
molecule_id (row identifier)	nominal	96 unique values 0 missing
P_VSA_s_3	numeric	71 unique values 0 missing
DECC	numeric	67 unique values 0 missing
SpMin4_Bh.s.	numeric	72 unique values 0 missing
SpMin6_Bh.v.	numeric	62 unique values 0 missing
Eta_alpha_A	numeric	29 unique values 0 missing
ATS3i	numeric	77 unique values 0 missing
ON1V	numeric	72 unique values 0 missing
SpMin3_Bh.s.	numeric	76 unique values 0 missing
CIC0	numeric	72 unique values 0 missing
SpMax6_Bh.i.	numeric	53 unique values 0 missing
CIC1	numeric	74 unique values 0 missing
AECC	numeric	69 unique values 0 missing
IDE	numeric	70 unique values 0 missing
MSD	numeric	70 unique values 0 missing
SpMax4_Bh.i.	numeric	61 unique values 0 missing
SpMax5_Bh.e.	numeric	55 unique values 0 missing
SpMax5_Bh.i.	numeric	54 unique values 0 missing
SpMax5_Bh.p.	numeric	59 unique values 0 missing
SpMax5_Bh.v.	numeric	53 unique values 0 missing
SpMin3_Bh.m.	numeric	76 unique values 0 missing
SpMin4_Bh.e.	numeric	64 unique values 0 missing
SpMin4_Bh.i.	numeric	64 unique values 0 missing
SpMin4_Bh.p.	numeric	64 unique values 0 missing
SpMin4_Bh.v.	numeric	66 unique values 0 missing
SpMin5_Bh.i.	numeric	61 unique values 0 missing
SpMin4_Bh.m.	numeric	70 unique values 0 missing
SpMin6_Bh.e.	numeric	63 unique values 0 missing
LOC	numeric	59 unique values 0 missing
SpMax6_Bh.e.	numeric	58 unique values 0 missing
BIC0	numeric	59 unique values 0 missing
ICR	numeric	66 unique values 0 missing
SpMin1_Bh.m.	numeric	61 unique values 0 missing
ATS1i	numeric	71 unique values 0 missing
ATS2i	numeric	73 unique values 0 missing
Si	numeric	74 unique values 0 missing
TIC5	numeric	76 unique values 0 missing
RBN	numeric	15 unique values 0 missing
NssCH2	numeric	15 unique values 0 missing
P_VSA_LogP_2	numeric	49 unique values 0 missing
ALOGP	numeric	77 unique values 0 missing
ATSC3v	numeric	79 unique values 0 missing
P_VSA_i_3	numeric	59 unique values 0 missing
MATS1s	numeric	64 unique values 0 missing
SIC1	numeric	65 unique values 0 missing
SpMin2_Bh.m.	numeric	69 unique values 0 missing
P_VSA_e_1	numeric	38 unique values 0 missing
SpMax6_Bh.v.	numeric	59 unique values 0 missing
HVcpx	numeric	70 unique values 0 missing
SpMax5_Bh.m.	numeric	77 unique values 0 missing
Eta_L	numeric	79 unique values 0 missing
N.	numeric	24 unique values 0 missing
IC1	numeric	73 unique values 0 missing
SpMax4_Bh.v.	numeric	64 unique values 0 missing
ATS2e	numeric	72 unique values 0 missing
ISIZ	numeric	38 unique values 0 missing
nAT	numeric	38 unique values 0 missing
Se	numeric	74 unique values 0 missing
SpMin3_Bh.p.	numeric	70 unique values 0 missing
AMW	numeric	74 unique values 0 missing
SpMin5_Bh.p.	numeric	65 unique values 0 missing
ATS3e	numeric	73 unique values 0 missing
SpMax7_Bh.v.	numeric	70 unique values 0 missing
P_VSA_MR_1	numeric	31 unique values 0 missing
Psi_e_A	numeric	73 unique values 0 missing
Psi_i_A	numeric	73 unique values 0 missing
ATS4i	numeric	80 unique values 0 missing
SpMin6_Bh.i.	numeric	57 unique values 0 missing
TIC4	numeric	76 unique values 0 missing
nH	numeric	32 unique values 0 missing
SpMin5_Bh.s.	numeric	71 unique values 0 missing
BIC1	numeric	66 unique values 0 missing
PW2	numeric	46 unique values 0 missing
ATSC1v	numeric	74 unique values 0 missing
SpMin7_Bh.s.	numeric	58 unique values 0 missing
VAR	numeric	56 unique values 0 missing
ATSC8v	numeric	82 unique values 0 missing
ATSC4v	numeric	81 unique values 0 missing
O.	numeric	51 unique values 0 missing
SpMin7_Bh.e.	numeric	51 unique values 0 missing
SpMin6_Bh.p.	numeric	59 unique values 0 missing
nCsp3	numeric	17 unique values 0 missing
SpMin5_Bh.e.	numeric	65 unique values 0 missing
SpMin5_Bh.v.	numeric	66 unique values 0 missing
SpMin2_Bh.s.	numeric	74 unique values 0 missing
nCs	numeric	15 unique values 0 missing
SpMin2_Bh.v.	numeric	64 unique values 0 missing
Eta_B_A	numeric	26 unique values 0 missing
S2K	numeric	76 unique values 0 missing
TIC3	numeric	76 unique values 0 missing
PHI	numeric	76 unique values 0 missing
ATSC2i	numeric	71 unique values 0 missing
ATSC8i	numeric	78 unique values 0 missing
SpMin8_Bh.s.	numeric	53 unique values 0 missing
DLS_02	numeric	5 unique values 0 missing
SpMax6_Bh.p.	numeric	74 unique values 0 missing
ATS4e	numeric	76 unique values 0 missing
ATSC1p	numeric	74 unique values 0 missing
Eta_C	numeric	82 unique values 0 missing
MATS1e	numeric	59 unique values 0 missing
nBT	numeric	42 unique values 0 missing
S1K	numeric	71 unique values 0 missing
SAtot	numeric	77 unique values 0 missing
P_VSA_m_1	numeric	33 unique values 0 missing
P_VSA_p_1	numeric	34 unique values 0 missing
P_VSA_v_1	numeric	33 unique values 0 missing
H.046	numeric	26 unique values 0 missing
SpMax4_Bh.e.	numeric	64 unique values 0 missing
SpMin8_Bh.m.	numeric	59 unique values 0 missing
ATSC3m	numeric	79 unique values 0 missing
ATS6i	numeric	79 unique values 0 missing
P_VSA_s_2	numeric	38 unique values 0 missing
ATSC2v	numeric	77 unique values 0 missing
Eta_betaS_A	numeric	48 unique values 0 missing
ATS5i	numeric	80 unique values 0 missing
ATSC1m	numeric	74 unique values 0 missing
SpMin6_Bh.m.	numeric	69 unique values 0 missing
SpMin8_Bh.i.	numeric	65 unique values 0 missing
ATS1e	numeric	71 unique values 0 missing
CATS2D_09_NL	numeric	9 unique values 0 missing
BLTA96	numeric	63 unique values 0 missing
BLTD48	numeric	64 unique values 0 missing
BLTF96	numeric	61 unique values 0 missing
MLOGP	numeric	68 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

125

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

124

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

1.3

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.15

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

-0.44

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.32

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

10.94

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

-0.3

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.21

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.37

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

MaxKurtosisOfNumericAtts

15.9

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-2.92

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

569.22

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

1.57

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

99.2

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

10.92

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-3.62

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.8

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

2.61

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

0.02

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

114.12

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.26

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

3.67

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

1.33

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

1.07

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

36.58

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.99

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.17

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.23

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

Show all 62 properties