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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL252

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: CHEMBL252 (TID: 249), and it has 1487 rows and 203 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.

205 features

pXC50 (target)	numeric	693 unique values 0 missing
molecule_id (row identifier)	nominal	1487 unique values 0 missing
SpMax7_Bh.s.	numeric	517 unique values 0 missing
GGI10	numeric	492 unique values 0 missing
SpMin6_Bh.p.	numeric	490 unique values 0 missing
SpMax8_Bh.s.	numeric	580 unique values 0 missing
SpMax6_Bh.i.	numeric	541 unique values 0 missing
GMTIV	numeric	1339 unique values 0 missing
Eig07_AEA.dm.	numeric	675 unique values 0 missing
SaaaC	numeric	287 unique values 0 missing
SMTIV	numeric	1338 unique values 0 missing
SpMin7_Bh.v.	numeric	570 unique values 0 missing
Eig06_AEA.dm.	numeric	698 unique values 0 missing
CSI	numeric	710 unique values 0 missing
ATS3s	numeric	814 unique values 0 missing
Eig09_AEA.dm.	numeric	699 unique values 0 missing
DLS_06	numeric	6 unique values 0 missing
ATSC6s	numeric	1411 unique values 0 missing
SpMin7_Bh.e.	numeric	578 unique values 0 missing
Eig08_EA.ed.	numeric	728 unique values 0 missing
SM03_AEA.ri.	numeric	728 unique values 0 missing
Eig07_AEA.bo.	numeric	534 unique values 0 missing
SMTI	numeric	983 unique values 0 missing
SpMax6_Bh.e.	numeric	586 unique values 0 missing
SpMin8_Bh.p.	numeric	588 unique values 0 missing
Eig04_AEA.dm.	numeric	630 unique values 0 missing
Eig14_AEA.dm.	numeric	662 unique values 0 missing
DBI	numeric	114 unique values 0 missing
Eig08_AEA.ed.	numeric	586 unique values 0 missing
SpMax6_Bh.s.	numeric	542 unique values 0 missing
Eig13_AEA.ed.	numeric	594 unique values 0 missing
NaaaC	numeric	4 unique values 0 missing
Eig08_EA	numeric	538 unique values 0 missing
SM02_AEA.dm.	numeric	538 unique values 0 missing
ICR	numeric	547 unique values 0 missing
SM02_AEA.bo.	numeric	403 unique values 0 missing
SpAD_EA	numeric	987 unique values 0 missing
SAacc	numeric	418 unique values 0 missing
Eig12_EA	numeric	549 unique values 0 missing
SM06_AEA.dm.	numeric	549 unique values 0 missing
SpMaxA_EA.ed.	numeric	293 unique values 0 missing
SpAD_AEA.ri.	numeric	1356 unique values 0 missing
IAC	numeric	985 unique values 0 missing
TIC0	numeric	985 unique values 0 missing
SpMin7_Bh.m.	numeric	553 unique values 0 missing
SpMax8_Bh.i.	numeric	597 unique values 0 missing
SpMax8_Bh.v.	numeric	583 unique values 0 missing
Eig13_EA	numeric	552 unique values 0 missing
SM07_AEA.dm.	numeric	552 unique values 0 missing
Eig12_AEA.ri.	numeric	658 unique values 0 missing
Eig12_EA.ri.	numeric	662 unique values 0 missing
Eig12_AEA.ed.	numeric	563 unique values 0 missing
P_VSA_v_2	numeric	440 unique values 0 missing
GGI9	numeric	543 unique values 0 missing
piPC01	numeric	145 unique values 0 missing
SCBO	numeric	145 unique values 0 missing
SRW04	numeric	191 unique values 0 missing
P_VSA_MR_2	numeric	333 unique values 0 missing
ATSC2p	numeric	1183 unique values 0 missing
ON0V	numeric	704 unique values 0 missing
ATSC7s	numeric	1406 unique values 0 missing
Eta_C_A	numeric	603 unique values 0 missing
SpMax6_Bh.v.	numeric	626 unique values 0 missing
TIC1	numeric	1177 unique values 0 missing
SpMaxA_AEA.dm.	numeric	144 unique values 0 missing
CATS2D_03_DL	numeric	30 unique values 0 missing
DLS_03	numeric	6 unique values 0 missing
ATSC1p	numeric	1026 unique values 0 missing
S1K	numeric	921 unique values 0 missing
DLS_02	numeric	7 unique values 0 missing
Eig05_EA.ri.	numeric	682 unique values 0 missing
XMOD	numeric	1243 unique values 0 missing
Uindex	numeric	982 unique values 0 missing
Eig01_EA.ed.	numeric	303 unique values 0 missing
SM10_AEA.dm.	numeric	303 unique values 0 missing
SpMax_EA.ed.	numeric	303 unique values 0 missing
MW	numeric	1018 unique values 0 missing
PHI	numeric	1023 unique values 0 missing
SpMax1_Bh.i.	numeric	195 unique values 0 missing
X0v	numeric	1116 unique values 0 missing
X3v	numeric	1250 unique values 0 missing
ATS4m	numeric	715 unique values 0 missing
SpMin4_Bh.s.	numeric	501 unique values 0 missing
Eig12_EA.bo.	numeric	557 unique values 0 missing
SpMax8_Bh.p.	numeric	571 unique values 0 missing
MATS1p	numeric	289 unique values 0 missing
CATS2D_03_DD	numeric	15 unique values 0 missing
Eig11_AEA.bo.	numeric	477 unique values 0 missing
nRCONHR	numeric	14 unique values 0 missing
ON0	numeric	249 unique values 0 missing
IDDE	numeric	497 unique values 0 missing
NaasC	numeric	15 unique values 0 missing
Eig12_AEA.bo.	numeric	514 unique values 0 missing
ATSC3i	numeric	997 unique values 0 missing
TIE	numeric	1419 unique values 0 missing
X1sol	numeric	936 unique values 0 missing
NRS	numeric	7 unique values 0 missing
CATS2D_02_AA	numeric	10 unique values 0 missing
X0sol	numeric	725 unique values 0 missing
S3K	numeric	1087 unique values 0 missing
S2K	numeric	1012 unique values 0 missing
Psi_i_s	numeric	775 unique values 0 missing
Psi_e_1	numeric	1253 unique values 0 missing
UNIP	numeric	304 unique values 0 missing
CATS2D_09_DD	numeric	17 unique values 0 missing
Chi0_EA.dm.	numeric	1011 unique values 0 missing
CATS2D_06_DD	numeric	18 unique values 0 missing
Pol	numeric	113 unique values 0 missing
X2sol	numeric	1028 unique values 0 missing
X1v	numeric	1220 unique values 0 missing
ECC	numeric	520 unique values 0 missing
Eta_alpha	numeric	560 unique values 0 missing
P_VSA_i_3	numeric	793 unique values 0 missing
SpMin7_Bh.p.	numeric	573 unique values 0 missing
GATS2i	numeric	484 unique values 0 missing
MATS2p	numeric	378 unique values 0 missing
CATS2D_02_AL	numeric	16 unique values 0 missing
SAtot	numeric	1183 unique values 0 missing
ATS7m	numeric	926 unique values 0 missing
Eta_sh_x	numeric	94 unique values 0 missing
Eig11_EA.bo.	numeric	521 unique values 0 missing
NdO	numeric	19 unique values 0 missing
O.058	numeric	19 unique values 0 missing
GATS7e	numeric	726 unique values 0 missing
GATS2v	numeric	430 unique values 0 missing
MATS2v	numeric	365 unique values 0 missing
GGI7	numeric	608 unique values 0 missing
VvdwMG	numeric	1007 unique values 0 missing
Vx	numeric	1007 unique values 0 missing
ATSC3p	numeric	1283 unique values 0 missing
SpMax7_Bh.i.	numeric	598 unique values 0 missing
SpMax7_Bh.e.	numeric	612 unique values 0 missing
ATSC2m	numeric	1227 unique values 0 missing
X0	numeric	544 unique values 0 missing
SpMin6_Bh.e.	numeric	522 unique values 0 missing
ATS5m	numeric	814 unique values 0 missing
SpMin6_Bh.i.	numeric	537 unique values 0 missing
Eta_C	numeric	1404 unique values 0 missing
C.008	numeric	15 unique values 0 missing
SpMin6_Bh.v.	numeric	481 unique values 0 missing
Eig07_EA.ed.	numeric	737 unique values 0 missing
SM02_AEA.ri.	numeric	737 unique values 0 missing
Eig15_EA.ri.	numeric	695 unique values 0 missing
ATS2s	numeric	765 unique values 0 missing
Eta_epsi	numeric	823 unique values 0 missing
BIC1	numeric	288 unique values 0 missing
X3sol	numeric	1046 unique values 0 missing
SpMax7_Bh.p.	numeric	603 unique values 0 missing
MAXDN	numeric	903 unique values 0 missing
Eig08_AEA.dm.	numeric	687 unique values 0 missing
Eig14_EA.bo.	numeric	577 unique values 0 missing
Dz	numeric	386 unique values 0 missing
Eig14_EA.ri.	numeric	649 unique values 0 missing
ATS4s	numeric	819 unique values 0 missing
Psi_e_0	numeric	1287 unique values 0 missing
SpMin5_Bh.v.	numeric	466 unique values 0 missing
CATS2D_06_DA	numeric	20 unique values 0 missing
ZM1MulPer	numeric	1339 unique values 0 missing
ATSC4m	numeric	1387 unique values 0 missing
N.075	numeric	8 unique values 0 missing
NaaN	numeric	8 unique values 0 missing
ATS4e	numeric	893 unique values 0 missing
SpAD_EA.dm.	numeric	463 unique values 0 missing
SpMaxA_EA.ri.	numeric	130 unique values 0 missing
Eig05_AEA.bo.	numeric	506 unique values 0 missing
SIC1	numeric	323 unique values 0 missing
ATSC2v	numeric	1188 unique values 0 missing
SM02_EA.dm.	numeric	392 unique values 0 missing
SRW07	numeric	29 unique values 0 missing
SpMax7_Bh.v.	numeric	610 unique values 0 missing
NsssCH	numeric	21 unique values 0 missing
Xu	numeric	981 unique values 0 missing
IDDM	numeric	437 unique values 0 missing
AMR	numeric	1249 unique values 0 missing
VvdwZAZ	numeric	1048 unique values 0 missing
ATS2m	numeric	658 unique values 0 missing
RBN	numeric	38 unique values 0 missing
IDET	numeric	996 unique values 0 missing
CATS2D_09_DA	numeric	23 unique values 0 missing
X2	numeric	912 unique values 0 missing
ATSC1i	numeric	716 unique values 0 missing
IC2	numeric	845 unique values 0 missing
SpMax8_Bh.m.	numeric	588 unique values 0 missing
CATS2D_04_DN	numeric	5 unique values 0 missing
Eta_betaS	numeric	150 unique values 0 missing
CATS2D_05_DN	numeric	5 unique values 0 missing
CATS2D_08_DA	numeric	22 unique values 0 missing
CATS2D_08_DL	numeric	36 unique values 0 missing
S0K	numeric	453 unique values 0 missing
TIC2	numeric	1259 unique values 0 missing
IDM	numeric	767 unique values 0 missing
GGI8	numeric	615 unique values 0 missing
ON1	numeric	462 unique values 0 missing
Eig12_EA.dm.	numeric	53 unique values 0 missing
MDDD	numeric	979 unique values 0 missing
P_VSA_p_2	numeric	414 unique values 0 missing
GMTI	numeric	977 unique values 0 missing
Eig07_EA.ri.	numeric	682 unique values 0 missing
nH	numeric	83 unique values 0 missing
CATS2D_08_DD	numeric	12 unique values 0 missing
Eig06_AEA.bo.	numeric	543 unique values 0 missing
SM02_EA.ed.	numeric	454 unique values 0 missing
Eig15_AEA.dm.	numeric	689 unique values 0 missing
ZM1Per	numeric	1319 unique values 0 missing
Eig13_EA.ed.	numeric	660 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1487

Number of instances (rows) of the dataset.

NumberOfFeatures

205

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

204

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile2KurtosisOfNumericAtts

2.66

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

Dimensionality

0.14

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

4.25

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

1.85

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

2548.59

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

1.44

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

1.09

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.58

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.05

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

157.38

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

20.43

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

91782.4

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.51

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

20.2

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-1.59

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.49

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

0.03

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

3.38

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

11.51

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.61

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

8.7

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

MaxStdDevOfNumericAtts

232201.08

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.45

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

14.59

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.35

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

1072.07

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.35

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

AutoCorrelation

-0.43

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