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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1865

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL1865 (TID: 11307), and it has 864 rows and 138 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.

140 features

pXC50 (target)	numeric	479 unique values 0 missing
molecule_id (row identifier)	nominal	864 unique values 0 missing
CATS2D_01_DD	numeric	3 unique values 0 missing
nRNHO	numeric	3 unique values 0 missing
P_VSA_MR_3	numeric	24 unique values 0 missing
O.056	numeric	6 unique values 0 missing
LOC	numeric	461 unique values 0 missing
Eig01_AEA.dm.	numeric	176 unique values 0 missing
SpMax_AEA.dm.	numeric	176 unique values 0 missing
MATS1e	numeric	246 unique values 0 missing
SpDiam_AEA.dm.	numeric	195 unique values 0 missing
SM14_EA.dm.	numeric	228 unique values 0 missing
Eig01_EA.dm.	numeric	93 unique values 0 missing
SpMax_EA.dm.	numeric	93 unique values 0 missing
nArNH2	numeric	2 unique values 0 missing
CATS2D_03_DP	numeric	2 unique values 0 missing
SpMax3_Bh.s.	numeric	201 unique values 0 missing
nROH	numeric	6 unique values 0 missing
CATS2D_05_AP	numeric	2 unique values 0 missing
SM10_EA.dm.	numeric	263 unique values 0 missing
SM06_EA.dm.	numeric	318 unique values 0 missing
SM08_EA.dm.	numeric	291 unique values 0 missing
SM12_EA.dm.	numeric	238 unique values 0 missing
NaasN	numeric	3 unique values 0 missing
nImidazoles	numeric	2 unique values 0 missing
SM04_EA.dm.	numeric	341 unique values 0 missing
SM11_EA.dm.	numeric	159 unique values 0 missing
SpDiam_EA.dm.	numeric	115 unique values 0 missing
SssNH	numeric	655 unique values 0 missing
CATS2D_07_PL	numeric	5 unique values 0 missing
P_VSA_s_5	numeric	52 unique values 0 missing
SpMax1_Bh.s.	numeric	58 unique values 0 missing
MAXDN	numeric	586 unique values 0 missing
CATS2D_08_PL	numeric	3 unique values 0 missing
P_VSA_LogP_3	numeric	171 unique values 0 missing
Eig03_AEA.dm.	numeric	343 unique values 0 missing
NsOH	numeric	7 unique values 0 missing
CATS2D_02_AL	numeric	19 unique values 0 missing
MATS1s	numeric	189 unique values 0 missing
C.032	numeric	2 unique values 0 missing
SpMax1_Bh.m.	numeric	330 unique values 0 missing
SpMin3_Bh.p.	numeric	351 unique values 0 missing
SdssC	numeric	680 unique values 0 missing
CATS2D_06_PL	numeric	6 unique values 0 missing
Psychotic.80	numeric	2 unique values 0 missing
PW5	numeric	59 unique values 0 missing
nPyrimidines	numeric	2 unique values 0 missing
CATS2D_04_DA	numeric	7 unique values 0 missing
SM03_EA.dm.	numeric	102 unique values 0 missing
nHDon	numeric	14 unique values 0 missing
SAdon	numeric	106 unique values 0 missing
SM13_EA.dm.	numeric	156 unique values 0 missing
nCb.	numeric	12 unique values 0 missing
SM05_EA.dm.	numeric	169 unique values 0 missing
Eig05_EA.dm.	numeric	83 unique values 0 missing
SsOH	numeric	438 unique values 0 missing
nR09	numeric	3 unique values 0 missing
H.050	numeric	14 unique values 0 missing
SM09_EA.dm.	numeric	168 unique values 0 missing
GATS5s	numeric	539 unique values 0 missing
SM15_EA.dm.	numeric	156 unique values 0 missing
SdO	numeric	790 unique values 0 missing
SpMin2_Bh.m.	numeric	238 unique values 0 missing
C.043	numeric	3 unique values 0 missing
PCD	numeric	627 unique values 0 missing
P_VSA_LogP_6	numeric	83 unique values 0 missing
SpDiam_EA.ed.	numeric	451 unique values 0 missing
piID	numeric	645 unique values 0 missing
Eig04_AEA.ri.	numeric	525 unique values 0 missing
SdsCH	numeric	166 unique values 0 missing
Eig02_AEA.dm.	numeric	325 unique values 0 missing
Eig04_EA	numeric	447 unique values 0 missing
SM12_AEA.bo.	numeric	447 unique values 0 missing
CATS2D_06_LL	numeric	30 unique values 0 missing
Eig04_AEA.dm.	numeric	393 unique values 0 missing
GATS4p	numeric	395 unique values 0 missing
MATS2e	numeric	363 unique values 0 missing
CATS2D_03_PL	numeric	5 unique values 0 missing
SM07_EA.dm.	numeric	172 unique values 0 missing
MPC08	numeric	222 unique values 0 missing
MATS5s	numeric	337 unique values 0 missing
N.073	numeric	3 unique values 0 missing
Eig01_EA.ed.	numeric	388 unique values 0 missing
SM10_AEA.dm.	numeric	388 unique values 0 missing
SpMax_EA.ed.	numeric	388 unique values 0 missing
piPC08	numeric	620 unique values 0 missing
P_VSA_LogP_8	numeric	14 unique values 0 missing
piPC05	numeric	571 unique values 0 missing
MATS5e	numeric	364 unique values 0 missing
CATS2D_04_DL	numeric	16 unique values 0 missing
piPC09	numeric	630 unique values 0 missing
P_VSA_LogP_5	numeric	391 unique values 0 missing
GATS3e	numeric	487 unique values 0 missing
CATS2D_03_AL	numeric	23 unique values 0 missing
MATS2s	numeric	287 unique values 0 missing
SpMax4_Bh.s.	numeric	324 unique values 0 missing
CATS2D_03_DL	numeric	19 unique values 0 missing
ATSC6e	numeric	585 unique values 0 missing
SpMax2_Bh.s.	numeric	79 unique values 0 missing
MPC09	numeric	241 unique values 0 missing
nRSR	numeric	3 unique values 0 missing
JGI1	numeric	149 unique values 0 missing
CATS2D_04_DD	numeric	3 unique values 0 missing
GATS6s	numeric	576 unique values 0 missing
SM14_EA.ed.	numeric	554 unique values 0 missing
P_VSA_i_1	numeric	30 unique values 0 missing
AAC	numeric	415 unique values 0 missing
IC0	numeric	415 unique values 0 missing
ARR	numeric	202 unique values 0 missing
ATS7s	numeric	671 unique values 0 missing
Eta_B	numeric	302 unique values 0 missing
P_VSA_m_3	numeric	159 unique values 0 missing
SM15_EA.ed.	numeric	549 unique values 0 missing
N.069	numeric	3 unique values 0 missing
SM13_EA.ed.	numeric	555 unique values 0 missing
Eig04_AEA.ed.	numeric	451 unique values 0 missing
CATS2D_09_AL	numeric	22 unique values 0 missing
CATS2D_07_LL	numeric	36 unique values 0 missing
Eig04_EA.ri.	numeric	519 unique values 0 missing
GATS2p	numeric	445 unique values 0 missing
SpMin6_Bh.v.	numeric	497 unique values 0 missing
X5Av	numeric	55 unique values 0 missing
Eig06_AEA.dm.	numeric	529 unique values 0 missing
piPC07	numeric	606 unique values 0 missing
Eig01_AEA.ed.	numeric	319 unique values 0 missing
SpMax_AEA.ed.	numeric	319 unique values 0 missing
Eig01_EA.ri.	numeric	350 unique values 0 missing
SpMax_EA.ri.	numeric	350 unique values 0 missing
GATS1s	numeric	276 unique values 0 missing
Eig04_EA.ed.	numeric	540 unique values 0 missing
SM13_AEA.dm.	numeric	540 unique values 0 missing
SM02_AEA.ed.	numeric	234 unique values 0 missing
nS	numeric	5 unique values 0 missing
GATS8v	numeric	335 unique values 0 missing
X4Av	numeric	87 unique values 0 missing
IVDE	numeric	277 unique values 0 missing
ATS3m	numeric	588 unique values 0 missing
ATS6s	numeric	702 unique values 0 missing
Eig01_EA	numeric	338 unique values 0 missing
SM09_AEA.bo.	numeric	338 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

864

Number of instances (rows) of the dataset.

NumberOfFeatures

140

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

139

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile2KurtosisOfNumericAtts

3.35

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

Dimensionality

0.16

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

3.03

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.

MeanSkewnessOfNumericAtts

1.06

Mean skewness among 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.

MeanStdDevOfNumericAtts

3.62

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.97

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.67

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.77

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.95

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

36.85

Maximum kurtosis among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

6.27

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

105.61

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.29

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

6.34

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-2.7

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.

MaxNominalAttDistinctValues

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

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

2.01

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

4.46

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.98

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.16

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

MaxStdDevOfNumericAtts

57.05

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.6

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.

MeanAttributeEntropy

Average entropy of the attributes.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanKurtosisOfNumericAtts

5.01

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.18

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

6.88

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.29

First quartile of standard deviation of 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.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among 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.

Show all 62 properties