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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5102

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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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: CHEMBL5102 (TID: 11978), and it has 1102 rows and 205 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.

207 features

pXC50 (target)	numeric	710 unique values 0 missing
molecule_id (row identifier)	nominal	1102 unique values 0 missing
SIC3	numeric	222 unique values 0 missing
SIC4	numeric	200 unique values 0 missing
CIC4	numeric	478 unique values 0 missing
nCsp2	numeric	19 unique values 0 missing
CIC2	numeric	593 unique values 0 missing
SIC2	numeric	213 unique values 0 missing
Eig13_EA.bo.	numeric	540 unique values 0 missing
Eig13_AEA.bo.	numeric	466 unique values 0 missing
Eig09_AEA.bo.	numeric	367 unique values 0 missing
Eig12_AEA.bo.	numeric	435 unique values 0 missing
Eig11_AEA.bo.	numeric	442 unique values 0 missing
Eig12_EA.bo.	numeric	490 unique values 0 missing
Eig11_EA.bo.	numeric	458 unique values 0 missing
piPC05	numeric	526 unique values 0 missing
Ui	numeric	21 unique values 0 missing
piPC06	numeric	582 unique values 0 missing
Eig10_AEA.ed.	numeric	416 unique values 0 missing
Eig11_EA.ed.	numeric	476 unique values 0 missing
SM06_AEA.ri.	numeric	476 unique values 0 missing
DLS_04	numeric	9 unique values 0 missing
IC1	numeric	552 unique values 0 missing
piPC08	numeric	613 unique values 0 missing
piPC07	numeric	599 unique values 0 missing
Eig11_AEA.ed.	numeric	442 unique values 0 missing
X3	numeric	624 unique values 0 missing
Eig11_AEA.dm.	numeric	458 unique values 0 missing
Eig12_AEA.dm.	numeric	502 unique values 0 missing
SM02_AEA.bo.	numeric	261 unique values 0 missing
DLS_cons	numeric	45 unique values 0 missing
ATS2m	numeric	582 unique values 0 missing
Eig12_AEA.ed.	numeric	427 unique values 0 missing
RDSQ	numeric	653 unique values 0 missing
IC2	numeric	610 unique values 0 missing
piID	numeric	577 unique values 0 missing
SpAD_AEA.ed.	numeric	649 unique values 0 missing
ATS4m	numeric	685 unique values 0 missing
piPC09	numeric	626 unique values 0 missing
Eig09_EA.ed.	numeric	462 unique values 0 missing
SM04_AEA.ri.	numeric	462 unique values 0 missing
Eig07_AEA.bo.	numeric	431 unique values 0 missing
X3sol	numeric	686 unique values 0 missing
NNRS	numeric	12 unique values 0 missing
Eig09_AEA.dm.	numeric	529 unique values 0 missing
SpAD_AEA.bo.	numeric	734 unique values 0 missing
IDDE	numeric	341 unique values 0 missing
SpAD_AEA.ri.	numeric	1010 unique values 0 missing
SpAD_EA	numeric	651 unique values 0 missing
ATS7m	numeric	743 unique values 0 missing
Eig11_AEA.ri.	numeric	536 unique values 0 missing
CATS2D_07_DA	numeric	7 unique values 0 missing
Eig08_AEA.dm.	numeric	528 unique values 0 missing
MWC02	numeric	96 unique values 0 missing
ZM1	numeric	96 unique values 0 missing
MW	numeric	759 unique values 0 missing
GMTIV	numeric	945 unique values 0 missing
SRW04	numeric	133 unique values 0 missing
Eig11_EA.ri.	numeric	538 unique values 0 missing
Xindex	numeric	199 unique values 0 missing
IDDM	numeric	246 unique values 0 missing
Chi1_EA.ri.	numeric	964 unique values 0 missing
ATS8m	numeric	739 unique values 0 missing
Eig11_EA	numeric	406 unique values 0 missing
SM05_AEA.dm.	numeric	406 unique values 0 missing
SpMax6_Bh.m.	numeric	484 unique values 0 missing
BID	numeric	90 unique values 0 missing
ATSC4e	numeric	742 unique values 0 missing
Eig13_EA	numeric	477 unique values 0 missing
SM07_AEA.dm.	numeric	477 unique values 0 missing
Eig12_AEA.ri.	numeric	639 unique values 0 missing
SM02_EA.ri.	numeric	523 unique values 0 missing
X0	numeric	344 unique values 0 missing
Eig08_AEA.ri.	numeric	522 unique values 0 missing
ATSC4s	numeric	1060 unique values 0 missing
SpMax2_Bh.m.	numeric	267 unique values 0 missing
X2	numeric	598 unique values 0 missing
GGI8	numeric	321 unique values 0 missing
LPRS	numeric	654 unique values 0 missing
nSK	numeric	37 unique values 0 missing
BIC3	numeric	201 unique values 0 missing
Eig07_EA	numeric	430 unique values 0 missing
SM15_AEA.bo.	numeric	430 unique values 0 missing
MWC09	numeric	521 unique values 0 missing
TWC	numeric	523 unique values 0 missing
ATS6m	numeric	712 unique values 0 missing
IDE	numeric	412 unique values 0 missing
MSD	numeric	588 unique values 0 missing
Eig12_EA.ri.	numeric	590 unique values 0 missing
Psi_e_0	numeric	954 unique values 0 missing
Vindex	numeric	142 unique values 0 missing
IDET	numeric	655 unique values 0 missing
MWC08	numeric	506 unique values 0 missing
SMTIV	numeric	943 unique values 0 missing
Eta_sh_y	numeric	210 unique values 0 missing
Eig07_AEA.ri.	numeric	564 unique values 0 missing
SIC5	numeric	198 unique values 0 missing
MWC07	numeric	506 unique values 0 missing
MATS2i	numeric	430 unique values 0 missing
DELS	numeric	1054 unique values 0 missing
JGI8	numeric	18 unique values 0 missing
ZM1Mad	numeric	891 unique values 0 missing
XMOD	numeric	900 unique values 0 missing
MWC10	numeric	527 unique values 0 missing
Chi1_EA.bo.	numeric	683 unique values 0 missing
Eig06_EA	numeric	460 unique values 0 missing
SM14_AEA.bo.	numeric	460 unique values 0 missing
Eig05_EA.dm.	numeric	47 unique values 0 missing
Xu	numeric	640 unique values 0 missing
Eig13_AEA.ri.	numeric	676 unique values 0 missing
Eig13_EA.ri.	numeric	643 unique values 0 missing
SM04_EA.bo.	numeric	459 unique values 0 missing
CENT	numeric	573 unique values 0 missing
Eig09_EA.bo.	numeric	375 unique values 0 missing
PCD	numeric	559 unique values 0 missing
Eig10_EA.bo.	numeric	421 unique values 0 missing
MWC06	numeric	491 unique values 0 missing
Eig10_AEA.bo.	numeric	406 unique values 0 missing
GGI9	numeric	336 unique values 0 missing
Psi_i_0	numeric	823 unique values 0 missing
SM06_EA.bo.	numeric	494 unique values 0 missing
GATS8v	numeric	447 unique values 0 missing
JGI7	numeric	25 unique values 0 missing
nR06	numeric	7 unique values 0 missing
PW5	numeric	60 unique values 0 missing
D.Dtr09	numeric	186 unique values 0 missing
TRS	numeric	28 unique values 0 missing
SMTI	numeric	645 unique values 0 missing
HVcpx	numeric	385 unique values 0 missing
ICR	numeric	345 unique values 0 missing
SpMin2_Bh.p.	numeric	144 unique values 0 missing
Psi_i_s	numeric	641 unique values 0 missing
ON1	numeric	270 unique values 0 missing
GATS2p	numeric	411 unique values 0 missing
SRW08	numeric	461 unique values 0 missing
IDMT	numeric	656 unique values 0 missing
ZM2V	numeric	396 unique values 0 missing
D.Dtr10	numeric	102 unique values 0 missing
ZM2MulPer	numeric	939 unique values 0 missing
C.	numeric	128 unique values 0 missing
C.016	numeric	5 unique values 0 missing
Eig03_AEA.dm.	numeric	394 unique values 0 missing
IVDE	numeric	255 unique values 0 missing
JGT	numeric	289 unique values 0 missing
nR.Cs	numeric	5 unique values 0 missing
Eta_alpha	numeric	550 unique values 0 missing
Eig13_AEA.dm.	numeric	533 unique values 0 missing
ATS7v	numeric	704 unique values 0 missing
piPC04	numeric	444 unique values 0 missing
Eta_epsi	numeric	695 unique values 0 missing
Psi_e_1	numeric	924 unique values 0 missing
Eta_B_A	numeric	43 unique values 0 missing
NdsCH	numeric	5 unique values 0 missing
P_VSA_s_3	numeric	688 unique values 0 missing
X5sol	numeric	671 unique values 0 missing
JGI9	numeric	17 unique values 0 missing
AECC	numeric	520 unique values 0 missing
S2K	numeric	727 unique values 0 missing
PCR	numeric	296 unique values 0 missing
Eta_betaS	numeric	88 unique values 0 missing
Eig07_AEA.dm.	numeric	530 unique values 0 missing
BIC4	numeric	184 unique values 0 missing
ATS3m	numeric	622 unique values 0 missing
SpMin1_Bh.p.	numeric	140 unique values 0 missing
SpMax7_Bh.m.	numeric	472 unique values 0 missing
ON0	numeric	151 unique values 0 missing
P_VSA_v_2	numeric	376 unique values 0 missing
Ram	numeric	24 unique values 0 missing
GATS1p	numeric	439 unique values 0 missing
Eig10_AEA.ri.	numeric	491 unique values 0 missing
Eig05_EA.bo.	numeric	473 unique values 0 missing
SM15_AEA.ri.	numeric	473 unique values 0 missing
Eig10_EA	numeric	381 unique values 0 missing
SM04_AEA.dm.	numeric	381 unique values 0 missing
JGI4	numeric	52 unique values 0 missing
Eig06_EA.bo.	numeric	479 unique values 0 missing
nR10	numeric	3 unique values 0 missing
ATSC7i	numeric	790 unique values 0 missing
MWC05	numeric	475 unique values 0 missing
JGI5	numeric	38 unique values 0 missing
C.002	numeric	14 unique values 0 missing
nCs	numeric	16 unique values 0 missing
PHI	numeric	752 unique values 0 missing
D.Dtr06	numeric	643 unique values 0 missing
ZM2Per	numeric	936 unique values 0 missing
SpMax1_Bh.v.	numeric	228 unique values 0 missing
X4sol	numeric	689 unique values 0 missing
ATS8v	numeric	702 unique values 0 missing
SpMax5_Bh.m.	numeric	408 unique values 0 missing
MATS2p	numeric	321 unique values 0 missing
nCar	numeric	21 unique values 0 missing
X3Av	numeric	97 unique values 0 missing
PW3	numeric	102 unique values 0 missing
SpMax7_Bh.s.	numeric	552 unique values 0 missing
SpDiam_EA.bo.	numeric	225 unique values 0 missing
ATS7p	numeric	729 unique values 0 missing
Eig02_EA.ed.	numeric	308 unique values 0 missing
SM11_AEA.dm.	numeric	308 unique values 0 missing
nAB	numeric	16 unique values 0 missing
Eig09_EA	numeric	359 unique values 0 missing
SM03_AEA.dm.	numeric	359 unique values 0 missing
SM04_AEA.ed.	numeric	460 unique values 0 missing
Eig01_EA.bo.	numeric	225 unique values 0 missing
SM11_AEA.ri.	numeric	225 unique values 0 missing
SpMax_EA.bo.	numeric	225 unique values 0 missing
IC3	numeric	576 unique values 0 missing
P_VSA_s_6	numeric	324 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1102

Number of instances (rows) of the dataset.

NumberOfFeatures

207

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

206

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile1MutualInformation

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

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

99.52

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

0.48

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

0.26

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

1.26

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.

Quartile1SkewnessOfNumericAtts

-0.32

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.29

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

1.36

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

Quartile2MeansOfNumericAtts

3.7

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

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

Quartile2SkewnessOfNumericAtts

0.19

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

Quartile2StdDevOfNumericAtts

0.45

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

3.18

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

10.78

Third quartile of means among attributes of the numeric type.

Quartile3MutualInformation

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

Quartile3SkewnessOfNumericAtts

0.78

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.36

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

AutoCorrelation

-0.04

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

618.62

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.19

Number of attributes divided by the number of instances.

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.

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

102.98

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

47299.1

Maximum of means among attributes of the numeric type.

MaxMutualInformation

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

MaxNominalAttDistinctValues

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

MaxSkewnessOfNumericAtts

9.2

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

25731.42

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

3.5

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

MeanMutualInformation

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

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

MeanNominalAttDistinctValues

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

MeanSkewnessOfNumericAtts

0.33

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

324.07

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-0.98