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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL243

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: CHEMBL243 (TID: 191), and it has 4442 rows and 214 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.

216 features

pXC50 (target)	numeric	1202 unique values 0 missing
molecule_id (row identifier)	nominal	4442 unique values 0 missing
Eig01_EA.ed.	numeric	945 unique values 0 missing
SM10_AEA.dm.	numeric	945 unique values 0 missing
SpMax_EA.ed.	numeric	945 unique values 0 missing
Eig01_AEA.dm.	numeric	610 unique values 0 missing
SpMax_AEA.dm.	numeric	610 unique values 0 missing
SpDiam_AEA.dm.	numeric	618 unique values 0 missing
SpDiam_EA.ed.	numeric	1290 unique values 0 missing
Eig01_EA	numeric	588 unique values 0 missing
SM09_AEA.bo.	numeric	588 unique values 0 missing
SpMax_EA	numeric	588 unique values 0 missing
SpDiam_EA	numeric	588 unique values 0 missing
Neoplastic.80	numeric	2 unique values 0 missing
Eig01_EA.ri.	numeric	587 unique values 0 missing
SpMax_EA.ri.	numeric	587 unique values 0 missing
Eig01_AEA.ed.	numeric	636 unique values 0 missing
SpMax_AEA.ed.	numeric	636 unique values 0 missing
SpDiam_EA.ri.	numeric	596 unique values 0 missing
LLS_02	numeric	7 unique values 0 missing
CMC.80	numeric	2 unique values 0 missing
SM14_EA.dm.	numeric	826 unique values 0 missing
Hypertens.80	numeric	2 unique values 0 missing
SM11_EA.dm.	numeric	618 unique values 0 missing
NsssN	numeric	5 unique values 0 missing
SdO	numeric	3471 unique values 0 missing
Eig02_AEA.dm.	numeric	736 unique values 0 missing
nPyrazoles	numeric	3 unique values 0 missing
MAXDP	numeric	1944 unique values 0 missing
SsOH	numeric	2733 unique values 0 missing
Eig01_EA.dm.	numeric	204 unique values 0 missing
SpMax_EA.dm.	numeric	204 unique values 0 missing
Eig01_AEA.ri.	numeric	604 unique values 0 missing
SpMax_AEA.ri.	numeric	604 unique values 0 missing
Infective.80	numeric	2 unique values 0 missing
SM09_EA.dm.	numeric	636 unique values 0 missing
SM12_EA.dm.	numeric	872 unique values 0 missing
D.Dtr07	numeric	351 unique values 0 missing
SM13_EA.dm.	numeric	635 unique values 0 missing
SM10_EA.dm.	numeric	934 unique values 0 missing
SM15_EA.dm.	numeric	618 unique values 0 missing
Eig05_EA.bo.	numeric	972 unique values 0 missing
SM15_AEA.ri.	numeric	972 unique values 0 missing
Eig03_AEA.dm.	numeric	876 unique values 0 missing
Eig01_AEA.bo.	numeric	693 unique values 0 missing
SpMax_AEA.bo.	numeric	693 unique values 0 missing
SpDiam_EA.dm.	numeric	276 unique values 0 missing
SM14_EA.ed.	numeric	1859 unique values 0 missing
Eig09_EA.ri.	numeric	1141 unique values 0 missing
Inflammat.80	numeric	2 unique values 0 missing
Eig07_AEA.ed.	numeric	1065 unique values 0 missing
SM08_EA.dm.	numeric	1036 unique values 0 missing
Eig11_AEA.ed.	numeric	1344 unique values 0 missing
Eig07_EA.ed.	numeric	1624 unique values 0 missing
SM02_AEA.ri.	numeric	1624 unique values 0 missing
SpMin1_Bh.s.	numeric	377 unique values 0 missing
SpMax6_Bh.i.	numeric	789 unique values 0 missing
SM13_EA.ed.	numeric	1908 unique values 0 missing
SM05_EA.dm.	numeric	535 unique values 0 missing
Eig15_EA.ri.	numeric	1301 unique values 0 missing
NaaN	numeric	6 unique values 0 missing
Eig06_AEA.ed.	numeric	1033 unique values 0 missing
N.075	numeric	6 unique values 0 missing
Eig02_EA.ed.	numeric	1234 unique values 0 missing
SM11_AEA.dm.	numeric	1234 unique values 0 missing
X5sol	numeric	2509 unique values 0 missing
SpMax3_Bh.v.	numeric	457 unique values 0 missing
SM15_EA.ed.	numeric	1846 unique values 0 missing
Eig09_EA.ed.	numeric	1856 unique values 0 missing
SM04_AEA.ri.	numeric	1856 unique values 0 missing
Eig02_EA.dm.	numeric	231 unique values 0 missing
SM06_EA.dm.	numeric	1124 unique values 0 missing
Eig06_AEA.bo.	numeric	903 unique values 0 missing
H.052	numeric	30 unique values 0 missing
Eig09_AEA.ri.	numeric	1154 unique values 0 missing
TPC	numeric	1465 unique values 0 missing
SM07_EA.dm.	numeric	620 unique values 0 missing
Eig02_AEA.ed.	numeric	748 unique values 0 missing
X5	numeric	2497 unique values 0 missing
Eig09_AEA.ed.	numeric	1277 unique values 0 missing
MPC04	numeric	165 unique values 0 missing
MPC05	numeric	209 unique values 0 missing
Eig09_EA	numeric	1088 unique values 0 missing
SM03_AEA.dm.	numeric	1088 unique values 0 missing
MWC08	numeric	1032 unique values 0 missing
Depressant.80	numeric	2 unique values 0 missing
SpMax3_Bh.p.	numeric	460 unique values 0 missing
MPC09	numeric	404 unique values 0 missing
MPC10	numeric	457 unique values 0 missing
Eig10_AEA.ed.	numeric	1371 unique values 0 missing
Qindex	numeric	54 unique values 0 missing
MWC07	numeric	993 unique values 0 missing
ATSC5p	numeric	3455 unique values 0 missing
Eig10_EA	numeric	1084 unique values 0 missing
SM04_AEA.dm.	numeric	1084 unique values 0 missing
Eig14_AEA.ed.	numeric	1187 unique values 0 missing
SpMax4_Bh.p.	numeric	581 unique values 0 missing
Eig06_EA.ri.	numeric	986 unique values 0 missing
SM12_EA.ed.	numeric	1880 unique values 0 missing
ATS5p	numeric	1135 unique values 0 missing
ATS4v	numeric	1090 unique values 0 missing
MWC05	numeric	948 unique values 0 missing
ATS4p	numeric	1084 unique values 0 missing
Eig06_EA.bo.	numeric	1055 unique values 0 missing
TWC	numeric	1068 unique values 0 missing
Eig07_EA	numeric	972 unique values 0 missing
SM15_AEA.bo.	numeric	972 unique values 0 missing
SpMax3_Bh.m.	numeric	482 unique values 0 missing
MWC06	numeric	975 unique values 0 missing
SpMax5_Bh.e.	numeric	680 unique values 0 missing
nOHs	numeric	6 unique values 0 missing
ATSC5i	numeric	2065 unique values 0 missing
CMC.50	numeric	2 unique values 0 missing
ATS6v	numeric	1208 unique values 0 missing
SpMax3_Bh.e.	numeric	425 unique values 0 missing
SRW10	numeric	972 unique values 0 missing
ATS6e	numeric	1261 unique values 0 missing
Eig10_EA.ed.	numeric	1902 unique values 0 missing
SM05_AEA.ri.	numeric	1902 unique values 0 missing
MPC08	numeric	341 unique values 0 missing
MPC06	numeric	238 unique values 0 missing
Eig07_EA.ri.	numeric	1045 unique values 0 missing
ATS3v	numeric	1036 unique values 0 missing
MWC09	numeric	1058 unique values 0 missing
SpMin4_Bh.e.	numeric	557 unique values 0 missing
Eig08_EA.ri.	numeric	1147 unique values 0 missing
SpMax5_Bh.p.	numeric	713 unique values 0 missing
SRW08	numeric	949 unique values 0 missing
Eig15_AEA.ed.	numeric	1189 unique values 0 missing
MPC07	numeric	287 unique values 0 missing
Eig11_EA.bo.	numeric	1164 unique values 0 missing
ATSC4i	numeric	1975 unique values 0 missing
MWC10	numeric	1082 unique values 0 missing
ATS3p	numeric	1024 unique values 0 missing
GGI4	numeric	1262 unique values 0 missing
Eig04_EA.bo.	numeric	810 unique values 0 missing
SM14_AEA.ri.	numeric	810 unique values 0 missing
ATS5v	numeric	1115 unique values 0 missing
Eig15_EA.ed.	numeric	1561 unique values 0 missing
SM10_AEA.ri.	numeric	1561 unique values 0 missing
SpMax3_Bh.i.	numeric	415 unique values 0 missing
Eig03_AEA.ed.	numeric	844 unique values 0 missing
Eig05_AEA.ed.	numeric	988 unique values 0 missing
NRS	numeric	10 unique values 0 missing
ATS5m	numeric	1166 unique values 0 missing
Eig15_AEA.bo.	numeric	1244 unique values 0 missing
ATS6i	numeric	1289 unique values 0 missing
Eig13_AEA.dm.	numeric	1345 unique values 0 missing
Eig11_EA.ed.	numeric	1785 unique values 0 missing
SM06_AEA.ri.	numeric	1785 unique values 0 missing
ATS5e	numeric	1191 unique values 0 missing
ATSC8i	numeric	2462 unique values 0 missing
SM03_AEA.bo.	numeric	920 unique values 0 missing
Eig07_EA.bo.	numeric	1148 unique values 0 missing
nC	numeric	67 unique values 0 missing
Eig15_EA	numeric	1114 unique values 0 missing
SM09_AEA.dm.	numeric	1114 unique values 0 missing
Eig08_EA.ed.	numeric	1801 unique values 0 missing
SM03_AEA.ri.	numeric	1801 unique values 0 missing
Hy	numeric	1180 unique values 0 missing
ATS4m	numeric	1066 unique values 0 missing
ATSC6p	numeric	3475 unique values 0 missing
MPC03	numeric	134 unique values 0 missing
X1Per	numeric	3053 unique values 0 missing
ATS2v	numeric	1001 unique values 0 missing
SpMax4_Bh.m.	numeric	585 unique values 0 missing
Eig08_EA	numeric	1051 unique values 0 missing
SM02_AEA.dm.	numeric	1051 unique values 0 missing
Wap	numeric	2690 unique values 0 missing
ATS1v	numeric	972 unique values 0 missing
SM03_AEA.ed.	numeric	925 unique values 0 missing
X1sol	numeric	2366 unique values 0 missing
SM02_EA.ed.	numeric	648 unique values 0 missing
X4sol	numeric	2607 unique values 0 missing
ATSC6i	numeric	2189 unique values 0 missing
MWC04	numeric	652 unique values 0 missing
Eig13_AEA.ed.	numeric	1282 unique values 0 missing
ATSC5v	numeric	3553 unique values 0 missing
SpMax4_Bh.v.	numeric	588 unique values 0 missing
Eig11_EA	numeric	1084 unique values 0 missing
SM05_AEA.dm.	numeric	1084 unique values 0 missing
SpMin6_Bh.s.	numeric	714 unique values 0 missing
SM03_EA.dm.	numeric	265 unique values 0 missing
ON1	numeric	695 unique values 0 missing
Chi1_EA.ed.	numeric	2391 unique values 0 missing
Eig15_AEA.dm.	numeric	1252 unique values 0 missing
SpAD_EA.ri.	numeric	3662 unique values 0 missing
ATS8e	numeric	1447 unique values 0 missing
SpMin5_Bh.s.	numeric	609 unique values 0 missing
Eig15_AEA.ri.	numeric	1283 unique values 0 missing
Eig07_AEA.ri.	numeric	1049 unique values 0 missing
ON1V	numeric	2207 unique values 0 missing
ATSC6v	numeric	3617 unique values 0 missing
Sp	numeric	2532 unique values 0 missing
SpAD_EA.bo.	numeric	3088 unique values 0 missing
piPC02	numeric	411 unique values 0 missing
SM02_EA.bo.	numeric	411 unique values 0 missing
Eig14_AEA.bo.	numeric	1194 unique values 0 missing
ATS3m	numeric	1004 unique values 0 missing
ATS2p	numeric	1009 unique values 0 missing
Sv	numeric	2780 unique values 0 missing
ATS1p	numeric	961 unique values 0 missing
ATS5i	numeric	1206 unique values 0 missing
SpMax2_Bh.i.	numeric	278 unique values 0 missing
ATSC8p	numeric	3612 unique values 0 missing
SM04_AEA.bo.	numeric	951 unique values 0 missing
Eig08_AEA.ed.	numeric	1173 unique values 0 missing
ATSC7i	numeric	2321 unique values 0 missing
SpDiam_AEA.ed.	numeric	853 unique values 0 missing
Eig11_AEA.ri.	numeric	1238 unique values 0 missing
Eig05_AEA.bo.	numeric	782 unique values 0 missing
SpAD_AEA.dm.	numeric	3473 unique values 0 missing
Eig12_EA	numeric	1078 unique values 0 missing
SM06_AEA.dm.	numeric	1078 unique values 0 missing
Eig12_AEA.ri.	numeric	1221 unique values 0 missing
X4	numeric	2519 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

4442

Number of instances (rows) of the dataset.

NumberOfFeatures

216

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

215

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

0.05

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

5.96

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

-0.38

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.51

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

921.66

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

-0.79

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.65

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

1809.51

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

53512.2

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

14.88

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

99.54

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

7.1

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-5.93

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.46

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

38.52

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.06

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.34

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

197766.41

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

2.88

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.42

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

2.73

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

23.64

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

256.6

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.6

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.76

Average class difference between consecutive instances.

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.

Show all 62 properties