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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2871

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: CHEMBL2871 (TID: 12824), and it has 1261 rows and 208 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.

210 features

pXC50 (target)	numeric	699 unique values 0 missing
molecule_id (row identifier)	nominal	1261 unique values 0 missing
Rperim	numeric	31 unique values 0 missing
NRS	numeric	6 unique values 0 missing
Eig04_EA.bo.	numeric	398 unique values 0 missing
SM14_AEA.ri.	numeric	398 unique values 0 missing
Eig04_AEA.ri.	numeric	470 unique values 0 missing
SpMax3_Bh.e.	numeric	250 unique values 0 missing
Eig04_EA	numeric	452 unique values 0 missing
SM12_AEA.bo.	numeric	452 unique values 0 missing
Eig04_EA.ri.	numeric	478 unique values 0 missing
SpMaxA_EA.ed.	numeric	237 unique values 0 missing
SpMax3_Bh.i.	numeric	232 unique values 0 missing
SpMax3_Bh.v.	numeric	253 unique values 0 missing
SpMax3_Bh.p.	numeric	255 unique values 0 missing
Eta_beta	numeric	197 unique values 0 missing
P_VSA_m_2	numeric	868 unique values 0 missing
MPC10	numeric	325 unique values 0 missing
TPC	numeric	561 unique values 0 missing
Qindex	numeric	41 unique values 0 missing
MPC09	numeric	290 unique values 0 missing
MPC08	numeric	278 unique values 0 missing
MWC07	numeric	564 unique values 0 missing
MPC04	numeric	135 unique values 0 missing
TWC	numeric	571 unique values 0 missing
piID	numeric	674 unique values 0 missing
MPC07	numeric	246 unique values 0 missing
ARR	numeric	201 unique values 0 missing
Eig07_AEA.bo.	numeric	509 unique values 0 missing
MPC06	numeric	205 unique values 0 missing
TRS	numeric	36 unique values 0 missing
nCIR	numeric	18 unique values 0 missing
Eig10_AEA.bo.	numeric	415 unique values 0 missing
MWC08	numeric	569 unique values 0 missing
MWC10	numeric	580 unique values 0 missing
CATS2D_06_AN	numeric	5 unique values 0 missing
Eig07_EA.bo.	numeric	488 unique values 0 missing
MWC09	numeric	569 unique values 0 missing
Eta_F	numeric	986 unique values 0 missing
SpMAD_EA.bo.	numeric	343 unique values 0 missing
ZM2Kup	numeric	937 unique values 0 missing
SpMin2_Bh.i.	numeric	138 unique values 0 missing
SM06_EA.bo.	numeric	562 unique values 0 missing
nR06	numeric	10 unique values 0 missing
Ui	numeric	37 unique values 0 missing
Eig04_AEA.bo.	numeric	386 unique values 0 missing
Eig10_EA.bo.	numeric	457 unique values 0 missing
PCR	numeric	345 unique values 0 missing
SpAD_EA.bo.	numeric	838 unique values 0 missing
PW5	numeric	55 unique values 0 missing
Eig11_AEA.bo.	numeric	392 unique values 0 missing
piPC08	numeric	596 unique values 0 missing
SRW10	numeric	542 unique values 0 missing
Eig12_AEA.bo.	numeric	400 unique values 0 missing
ZM2V	numeric	387 unique values 0 missing
Pol	numeric	92 unique values 0 missing
Eig11_EA.bo.	numeric	434 unique values 0 missing
PDI	numeric	182 unique values 0 missing
GGI6	numeric	557 unique values 0 missing
piPC01	numeric	114 unique values 0 missing
SCBO	numeric	114 unique values 0 missing
Eig10_EA	numeric	415 unique values 0 missing
SM04_AEA.dm.	numeric	415 unique values 0 missing
piPC07	numeric	577 unique values 0 missing
ZM2MulPer	numeric	961 unique values 0 missing
ATS6v	numeric	669 unique values 0 missing
SM05_EA.bo.	numeric	512 unique values 0 missing
C.041	numeric	4 unique values 0 missing
SpMaxA_EA.ri.	numeric	97 unique values 0 missing
Eig10_AEA.ri.	numeric	486 unique values 0 missing
Eig09_EA.bo.	numeric	467 unique values 0 missing
piPC09	numeric	658 unique values 0 missing
SpMaxA_AEA.ed.	numeric	176 unique values 0 missing
Eig10_EA.ri.	numeric	506 unique values 0 missing
ATS6m	numeric	659 unique values 0 missing
Eig13_AEA.bo.	numeric	421 unique values 0 missing
Eig12_EA.bo.	numeric	389 unique values 0 missing
Eig08_AEA.bo.	numeric	465 unique values 0 missing
ATS5m	numeric	643 unique values 0 missing
SpMin3_Bh.e.	numeric	230 unique values 0 missing
SpMaxA_EA	numeric	101 unique values 0 missing
SM02_AEA.bo.	numeric	359 unique values 0 missing
C.024	numeric	21 unique values 0 missing
JGI1	numeric	145 unique values 0 missing
SpMin3_Bh.i.	numeric	237 unique values 0 missing
Eig10_AEA.dm.	numeric	404 unique values 0 missing
SpMaxA_AEA.ri.	numeric	125 unique values 0 missing
nCIC	numeric	10 unique values 0 missing
Eig01_AEA.dm.	numeric	286 unique values 0 missing
SpMax_AEA.dm.	numeric	286 unique values 0 missing
MPC03	numeric	106 unique values 0 missing
Eig12_EA.dm.	numeric	34 unique values 0 missing
Eig13_EA.dm.	numeric	31 unique values 0 missing
nHet	numeric	28 unique values 0 missing
Eig11_AEA.ri.	numeric	484 unique values 0 missing
DELS	numeric	987 unique values 0 missing
nHAcc	numeric	27 unique values 0 missing
SAacc	numeric	358 unique values 0 missing
ATSC8e	numeric	717 unique values 0 missing
SpMax3_Bh.m.	numeric	289 unique values 0 missing
piPC02	numeric	286 unique values 0 missing
SM02_EA.bo.	numeric	286 unique values 0 missing
P_VSA_e_2	numeric	852 unique values 0 missing
Eig07_EA.ri.	numeric	598 unique values 0 missing
SpDiam_AEA.dm.	numeric	286 unique values 0 missing
CATS2D_05_AN	numeric	6 unique values 0 missing
nC	numeric	44 unique values 0 missing
SM08_EA.bo.	numeric	594 unique values 0 missing
SM03_AEA.bo.	numeric	482 unique values 0 missing
CATS2D_07_AL	numeric	34 unique values 0 missing
SdO	numeric	951 unique values 0 missing
Eig13_EA.bo.	numeric	440 unique values 0 missing
nCbH	numeric	19 unique values 0 missing
Eig11_EA.dm.	numeric	39 unique values 0 missing
nDB	numeric	15 unique values 0 missing
NdO	numeric	15 unique values 0 missing
NdssC	numeric	13 unique values 0 missing
O.058	numeric	15 unique values 0 missing
nBnz	numeric	6 unique values 0 missing
CATS2D_08_DD	numeric	6 unique values 0 missing
SM03_EA.bo.	numeric	128 unique values 0 missing
ATS6p	numeric	649 unique values 0 missing
Eig08_EA.bo.	numeric	494 unique values 0 missing
SM04_EA.bo.	numeric	499 unique values 0 missing
CATS2D_05_DN	numeric	4 unique values 0 missing
Eig14_EA.bo.	numeric	486 unique values 0 missing
CSI	numeric	588 unique values 0 missing
CATS2D_09_DA	numeric	14 unique values 0 missing
Eig13_AEA.dm.	numeric	404 unique values 0 missing
ZM1Per	numeric	947 unique values 0 missing
Eig11_EA	numeric	428 unique values 0 missing
SM05_AEA.dm.	numeric	428 unique values 0 missing
SM04_AEA.bo.	numeric	538 unique values 0 missing
nO	numeric	20 unique values 0 missing
P_VSA_e_5	numeric	89 unique values 0 missing
SM10_EA.bo.	numeric	612 unique values 0 missing
nCar	numeric	24 unique values 0 missing
SM05_AEA.bo.	numeric	542 unique values 0 missing
SM11_EA.bo.	numeric	629 unique values 0 missing
ATSC6i	numeric	811 unique values 0 missing
piPC03	numeric	423 unique values 0 missing
P_VSA_p_3	numeric	856 unique values 0 missing
P_VSA_v_3	numeric	856 unique values 0 missing
Eig10_EA.ed.	numeric	570 unique values 0 missing
SM05_AEA.ri.	numeric	570 unique values 0 missing
SpMax2_Bh.i.	numeric	203 unique values 0 missing
SpMax4_Bh.v.	numeric	365 unique values 0 missing
ATSC7e	numeric	672 unique values 0 missing
Eta_FL	numeric	821 unique values 0 missing
P_VSA_i_2	numeric	846 unique values 0 missing
ATS4m	numeric	630 unique values 0 missing
MWC05	numeric	540 unique values 0 missing
DLS_cons	numeric	52 unique values 0 missing
Eig11_EA.ri.	numeric	491 unique values 0 missing
PCD	numeric	678 unique values 0 missing
nBM	numeric	34 unique values 0 missing
Uc	numeric	34 unique values 0 missing
piPC05	numeric	506 unique values 0 missing
SM09_EA.bo.	numeric	632 unique values 0 missing
SpAD_AEA.ri.	numeric	958 unique values 0 missing
nAB	numeric	22 unique values 0 missing
Eig09_EA.ri.	numeric	489 unique values 0 missing
H.047	numeric	30 unique values 0 missing
Chi1_EA.ed.	numeric	732 unique values 0 missing
Eig12_EA	numeric	431 unique values 0 missing
SM06_AEA.dm.	numeric	431 unique values 0 missing
Eig15_AEA.ri.	numeric	567 unique values 0 missing
ECC	numeric	442 unique values 0 missing
SM07_EA.bo.	numeric	592 unique values 0 missing
piPC04	numeric	489 unique values 0 missing
SpMin3_Bh.m.	numeric	195 unique values 0 missing
Eig05_EA.bo.	numeric	447 unique values 0 missing
SM15_AEA.ri.	numeric	447 unique values 0 missing
ATS5v	numeric	640 unique values 0 missing
ATSC7i	numeric	819 unique values 0 missing
Eig12_AEA.dm.	numeric	381 unique values 0 missing
Eig15_EA	numeric	479 unique values 0 missing
SM09_AEA.dm.	numeric	479 unique values 0 missing
ATS3m	numeric	600 unique values 0 missing
RDSQ	numeric	786 unique values 0 missing
Eig15_AEA.bo.	numeric	453 unique values 0 missing
nCsp2	numeric	29 unique values 0 missing
D.Dtr06	numeric	781 unique values 0 missing
Chi0_EA.ed.	numeric	762 unique values 0 missing
X1Mad	numeric	910 unique values 0 missing
IDDE	numeric	441 unique values 0 missing
SM06_AEA.bo.	numeric	519 unique values 0 missing
SM05_EA.dm.	numeric	288 unique values 0 missing
CATS2D_02_DD	numeric	3 unique values 0 missing
Eig13_EA	numeric	454 unique values 0 missing
SM07_AEA.dm.	numeric	454 unique values 0 missing
Chi1_EA.ri.	numeric	937 unique values 0 missing
Chi0_EA.ri.	numeric	911 unique values 0 missing
Eig03_EA.bo.	numeric	312 unique values 0 missing
SM13_AEA.ri.	numeric	312 unique values 0 missing
Eig10_EA.dm.	numeric	57 unique values 0 missing
NaasC	numeric	11 unique values 0 missing
Eig09_AEA.bo.	numeric	446 unique values 0 missing
AMR	numeric	918 unique values 0 missing
Eig13_EA.ri.	numeric	490 unique values 0 missing
D.Dtr08	numeric	143 unique values 0 missing
Eig08_EA.dm.	numeric	95 unique values 0 missing
Eig14_EA.dm.	numeric	29 unique values 0 missing
Eig15_EA.dm.	numeric	30 unique values 0 missing
Chi0_AEA.bo.	numeric	571 unique values 0 missing
Chi0_AEA.dm.	numeric	571 unique values 0 missing
Chi0_AEA.ed.	numeric	571 unique values 0 missing
Chi0_AEA.ri.	numeric	571 unique values 0 missing
Chi0_EA	numeric	571 unique values 0 missing
SpMin1_Bh.p.	numeric	122 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1261

Number of instances (rows) of the dataset.

NumberOfFeatures

210

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

209

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

309.82

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.01

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3KurtosisOfNumericAtts

6.76

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

1122.71

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.

Quartile3MeansOfNumericAtts

10.79

Third quartile of means 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

99.52

Percentage of numeric 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.

MinSkewnessOfNumericAtts

-2.36

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.48

Percentage of nominal attributes.

Quartile3SkewnessOfNumericAtts

1.67

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

13.64

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.

Quartile3StdDevOfNumericAtts

2.2

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

MaxStdDevOfNumericAtts

714.56

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

1.15

First quartile of kurtosis 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.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.88

First quartile of means among attributes of the numeric type.

MeanKurtosisOfNumericAtts

9.09

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

37.67

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.62

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.2

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.28

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

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

0.17

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

2.38

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

0.64

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.02

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

15.4

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation