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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1957

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: CHEMBL1957 (TID: 234), and it has 2145 rows and 140 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.

142 features

pXC50 (target)	numeric	719 unique values 0 missing
molecule_id (row identifier)	nominal	2145 unique values 0 missing
N.068	numeric	4 unique values 0 missing
nCIR	numeric	21 unique values 0 missing
SM07_EA.bo.	numeric	1016 unique values 0 missing
nRNR2	numeric	3 unique values 0 missing
SM08_EA.bo.	numeric	1005 unique values 0 missing
Xt	numeric	168 unique values 0 missing
CMC.80	numeric	2 unique values 0 missing
Infective.80	numeric	2 unique values 0 missing
SM06_EA.bo.	numeric	925 unique values 0 missing
SpMax6_Bh.e.	numeric	786 unique values 0 missing
Neoplastic.80	numeric	2 unique values 0 missing
Eig02_AEA.bo.	numeric	576 unique values 0 missing
piPC09	numeric	1265 unique values 0 missing
C.043	numeric	4 unique values 0 missing
DLS_06	numeric	6 unique values 0 missing
SsssN	numeric	730 unique values 0 missing
Eig01_EA.bo.	numeric	580 unique values 0 missing
SM11_AEA.ri.	numeric	580 unique values 0 missing
SpMax_EA.bo.	numeric	580 unique values 0 missing
SpDiam_EA.bo.	numeric	580 unique values 0 missing
Inflammat.80	numeric	2 unique values 0 missing
DLS_03	numeric	6 unique values 0 missing
TRS	numeric	40 unique values 0 missing
Eig15_AEA.dm.	numeric	1106 unique values 0 missing
DLS_01	numeric	4 unique values 0 missing
SdO	numeric	1287 unique values 0 missing
Xindex	numeric	339 unique values 0 missing
Eig10_EA.ed.	numeric	1263 unique values 0 missing
SM05_AEA.ri.	numeric	1263 unique values 0 missing
Eig05_EA.dm.	numeric	65 unique values 0 missing
CATS2D_06_DD	numeric	18 unique values 0 missing
Eig11_EA.dm.	numeric	26 unique values 0 missing
NdO	numeric	20 unique values 0 missing
RBN	numeric	42 unique values 0 missing
piPC07	numeric	1135 unique values 0 missing
piID	numeric	1474 unique values 0 missing
SpMin8_Bh.m.	numeric	741 unique values 0 missing
CATS2D_05_DA	numeric	21 unique values 0 missing
O.058	numeric	21 unique values 0 missing
CATS2D_04_DN	numeric	9 unique values 0 missing
CATS2D_09_NL	numeric	13 unique values 0 missing
nO	numeric	29 unique values 0 missing
Eig13_EA.ed.	numeric	1205 unique values 0 missing
SM08_AEA.ri.	numeric	1205 unique values 0 missing
SssCH2	numeric	1369 unique values 0 missing
nCIC	numeric	9 unique values 0 missing
SpMin8_Bh.v.	numeric	747 unique values 0 missing
P_VSA_e_5	numeric	171 unique values 0 missing
P_VSA_m_3	numeric	261 unique values 0 missing
nDB	numeric	21 unique values 0 missing
CATS2D_09_DD	numeric	20 unique values 0 missing
Eig10_EA.dm.	numeric	26 unique values 0 missing
SpMax8_Bh.i.	numeric	788 unique values 0 missing
Eig12_EA.ri.	numeric	1100 unique values 0 missing
Eig12_EA.dm.	numeric	24 unique values 0 missing
N.072	numeric	17 unique values 0 missing
NssNH	numeric	14 unique values 0 missing
Eig04_EA.dm.	numeric	90 unique values 0 missing
SpMin8_Bh.p.	numeric	775 unique values 0 missing
SpMin7_Bh.v.	numeric	761 unique values 0 missing
Eig13_EA.ri.	numeric	1113 unique values 0 missing
SpMin8_Bh.e.	numeric	754 unique values 0 missing
ATS6i	numeric	1258 unique values 0 missing
MPC10	numeric	439 unique values 0 missing
ATS1e	numeric	970 unique values 0 missing
SpMin8_Bh.s.	numeric	610 unique values 0 missing
ATS6e	numeric	1252 unique values 0 missing
Se	numeric	1651 unique values 0 missing
IC1	numeric	919 unique values 0 missing
SpMin7_Bh.s.	numeric	634 unique values 0 missing
SNar	numeric	287 unique values 0 missing
GATS1i	numeric	707 unique values 0 missing
SpMin8_Bh.i.	numeric	738 unique values 0 missing
SpMax8_Bh.e.	numeric	809 unique values 0 missing
Eig15_EA.ed.	numeric	1245 unique values 0 missing
SM10_AEA.ri.	numeric	1245 unique values 0 missing
Chi1_AEA.bo.	numeric	1480 unique values 0 missing
Chi1_AEA.dm.	numeric	1480 unique values 0 missing
Chi1_AEA.ed.	numeric	1480 unique values 0 missing
Chi1_AEA.ri.	numeric	1480 unique values 0 missing
Chi1_EA	numeric	1480 unique values 0 missing
Vindex	numeric	261 unique values 0 missing
X3	numeric	1613 unique values 0 missing
SpMin7_Bh.p.	numeric	778 unique values 0 missing
nBT	numeric	124 unique values 0 missing
SpMin7_Bh.m.	numeric	715 unique values 0 missing
SpMax8_Bh.v.	numeric	804 unique values 0 missing
CATS2D_08_NL	numeric	10 unique values 0 missing
CATS2D_06_DA	numeric	24 unique values 0 missing
NdssC	numeric	20 unique values 0 missing
MPC01	numeric	80 unique values 0 missing
MWC01	numeric	80 unique values 0 missing
nBO	numeric	80 unique values 0 missing
SRW02	numeric	80 unique values 0 missing
SpMax8_Bh.p.	numeric	797 unique values 0 missing
LLS_02	numeric	7 unique values 0 missing
SM07_EA.ed.	numeric	1180 unique values 0 missing
SpMin6_Bh.s.	numeric	681 unique values 0 missing
Eig15_EA	numeric	1011 unique values 0 missing
SM09_AEA.dm.	numeric	1011 unique values 0 missing
SpMin7_Bh.e.	numeric	750 unique values 0 missing
ATSC7i	numeric	1433 unique values 0 missing
Eig15_AEA.ri.	numeric	1189 unique values 0 missing
Hypertens.80	numeric	2 unique values 0 missing
Eig08_EA.dm.	numeric	40 unique values 0 missing
Eig09_EA.dm.	numeric	35 unique values 0 missing
ISIZ	numeric	121 unique values 0 missing
nAT	numeric	121 unique values 0 missing
CATS2D_08_AN	numeric	8 unique values 0 missing
Eig14_EA.bo.	numeric	1124 unique values 0 missing
Yindex	numeric	588 unique values 0 missing
ATSC5e	numeric	1017 unique values 0 missing
ATS3i	numeric	1077 unique values 0 missing
X.	numeric	91 unique values 0 missing
DLS_07	numeric	3 unique values 0 missing
S2K	numeric	1533 unique values 0 missing
CATS2D_05_AN	numeric	9 unique values 0 missing
CATS2D_03_DL	numeric	33 unique values 0 missing
NsssN	numeric	6 unique values 0 missing
CATS2D_08_DN	numeric	7 unique values 0 missing
CATS2D_07_DN	numeric	7 unique values 0 missing
Eig15_AEA.bo.	numeric	1067 unique values 0 missing
P_VSA_i_3	numeric	971 unique values 0 missing
Eig15_EA.bo.	numeric	1162 unique values 0 missing
Eig14_AEA.bo.	numeric	1047 unique values 0 missing
SpMin6_Bh.e.	numeric	733 unique values 0 missing
SpMin6_Bh.v.	numeric	732 unique values 0 missing
SM08_EA.ed.	numeric	1215 unique values 0 missing
ATSC7m	numeric	2032 unique values 0 missing
SpMax7_Bh.p.	numeric	767 unique values 0 missing
SpMin6_Bh.i.	numeric	748 unique values 0 missing
SpMin5_Bh.s.	numeric	777 unique values 0 missing
CATS2D_05_DN	numeric	9 unique values 0 missing
SPI	numeric	1650 unique values 0 missing
nH	numeric	69 unique values 0 missing
Eig09_AEA.bo.	numeric	920 unique values 0 missing
CIC0	numeric	1143 unique values 0 missing
SM10_EA.bo.	numeric	1082 unique values 0 missing
CATS2D_07_NL	numeric	15 unique values 0 missing
GGI10	numeric	438 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

2145

Number of instances (rows) of the dataset.

NumberOfFeatures

142

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

141

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MaxSkewnessOfNumericAtts

12.99

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.03

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

4.53

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

220.25

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.66

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.29

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

0.47

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

15.68

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

11.01

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.59

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.3

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

AutoCorrelation

0.35

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

2.63

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

Dimensionality

0.07

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

1.85

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

1.45

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.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

7.22

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

0.46

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.62

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

MaxKurtosisOfNumericAtts

216.76

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.03

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

337.81

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

27.09

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

99.3

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

5.06

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.87

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.7

Percentage of nominal attributes.

Quartile3MutualInformation

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

Show all 62 properties