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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2842

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: CHEMBL2842 (TID: 11400), and it has 1487 rows and 274 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.

276 features

pXC50 (target)	numeric	612 unique values 0 missing
molecule_id (row identifier)	nominal	1487 unique values 0 missing
Eig03_AEA.dm.	numeric	570 unique values 0 missing
CATS2D_02_DD	numeric	4 unique values 0 missing
MWC06	numeric	640 unique values 0 missing
nCONN	numeric	3 unique values 0 missing
DECC	numeric	728 unique values 0 missing
D.Dtr07	numeric	139 unique values 0 missing
SpMaxA_EA.ed.	numeric	293 unique values 0 missing
P_VSA_LogP_2	numeric	424 unique values 0 missing
CATS2D_07_DL	numeric	13 unique values 0 missing
GATS8e	numeric	813 unique values 0 missing
IC5	numeric	682 unique values 0 missing
nR07	numeric	3 unique values 0 missing
ATS6v	numeric	881 unique values 0 missing
SpDiam_EA.bo.	numeric	316 unique values 0 missing
SM15_EA.bo.	numeric	701 unique values 0 missing
Eig01_EA.bo.	numeric	312 unique values 0 missing
ATS5s	numeric	880 unique values 0 missing
SM11_AEA.ri.	numeric	312 unique values 0 missing
Eig06_AEA.bo.	numeric	612 unique values 0 missing
SpMax_EA.bo.	numeric	312 unique values 0 missing
Eig09_EA	numeric	600 unique values 0 missing
C.041	numeric	3 unique values 0 missing
SM03_AEA.dm.	numeric	600 unique values 0 missing
X2v	numeric	1315 unique values 0 missing
ATSC8p	numeric	1370 unique values 0 missing
NssNH	numeric	5 unique values 0 missing
Psi_i_1	numeric	1292 unique values 0 missing
cRo5	numeric	2 unique values 0 missing
SM03_AEA.ed.	numeric	583 unique values 0 missing
DLS_01	numeric	4 unique values 0 missing
Eig07_EA.ed.	numeric	784 unique values 0 missing
N.072	numeric	5 unique values 0 missing
SM02_AEA.ri.	numeric	784 unique values 0 missing
Eig01_EA.ed.	numeric	460 unique values 0 missing
X2	numeric	974 unique values 0 missing
SM10_AEA.dm.	numeric	460 unique values 0 missing
Eig10_EA.ed.	numeric	773 unique values 0 missing
SpMax_EA.ed.	numeric	460 unique values 0 missing
Infective.80	numeric	2 unique values 0 missing
Eig01_AEA.ed.	numeric	338 unique values 0 missing
SpMax_AEA.ed.	numeric	338 unique values 0 missing
Eig01_AEA.bo.	numeric	320 unique values 0 missing
SpMax_AEA.bo.	numeric	320 unique values 0 missing
DLS_03	numeric	5 unique values 0 missing
SM10_EA.dm.	numeric	249 unique values 0 missing
SM12_EA.dm.	numeric	217 unique values 0 missing
CATS2D_08_DA	numeric	9 unique values 0 missing
SM15_EA.dm.	numeric	86 unique values 0 missing
SM13_EA.dm.	numeric	90 unique values 0 missing
SM14_EA.dm.	numeric	203 unique values 0 missing
SM09_EA.dm.	numeric	113 unique values 0 missing
SM11_EA.dm.	numeric	96 unique values 0 missing
SM06_EA.dm.	numeric	355 unique values 0 missing
Neoplastic.80	numeric	2 unique values 0 missing
SM07_EA.dm.	numeric	132 unique values 0 missing
CIC4	numeric	651 unique values 0 missing
SM13_EA.ed.	numeric	769 unique values 0 missing
CIC5	numeric	629 unique values 0 missing
LLS_02	numeric	5 unique values 0 missing
SM08_EA.dm.	numeric	309 unique values 0 missing
CMC.80	numeric	2 unique values 0 missing
SNar	numeric	222 unique values 0 missing
SM14_EA.ed.	numeric	760 unique values 0 missing
Inflammat.80	numeric	2 unique values 0 missing
SpMin5_Bh.i.	numeric	558 unique values 0 missing
Eig14_EA.ri.	numeric	743 unique values 0 missing
IDDE	numeric	459 unique values 0 missing
SM15_EA.ed.	numeric	747 unique values 0 missing
GATS5s	numeric	783 unique values 0 missing
Eig05_AEA.ri.	numeric	688 unique values 0 missing
Chi0_EA.ed.	numeric	985 unique values 0 missing
Eig12_EA.ri.	numeric	725 unique values 0 missing
NssCH2	numeric	19 unique values 0 missing
SpMin5_Bh.e.	numeric	549 unique values 0 missing
SpDiam_EA.dm.	numeric	101 unique values 0 missing
nN	numeric	13 unique values 0 missing
Eig14_EA.bo.	numeric	649 unique values 0 missing
Chi1_AEA.bo.	numeric	909 unique values 0 missing
Chi1_AEA.dm.	numeric	909 unique values 0 missing
Chi1_AEA.ed.	numeric	909 unique values 0 missing
Chi1_AEA.ri.	numeric	909 unique values 0 missing
Chi1_EA	numeric	909 unique values 0 missing
CIC3	numeric	685 unique values 0 missing
CATS2D_04_DA	numeric	8 unique values 0 missing
C.031	numeric	3 unique values 0 missing
SpMax6_Bh.i.	numeric	583 unique values 0 missing
N.071	numeric	4 unique values 0 missing
Eig14_EA	numeric	616 unique values 0 missing
SM08_AEA.dm.	numeric	616 unique values 0 missing
Eig01_AEA.dm.	numeric	425 unique values 0 missing
SpDiam_AEA.dm.	numeric	431 unique values 0 missing
SpMax_AEA.dm.	numeric	425 unique values 0 missing
SaaN	numeric	1222 unique values 0 missing
SM04_EA.dm.	numeric	385 unique values 0 missing
nArNR2	numeric	4 unique values 0 missing
ECC	numeric	534 unique values 0 missing
DLS_02	numeric	5 unique values 0 missing
NdO	numeric	7 unique values 0 missing
O.058	numeric	7 unique values 0 missing
HVcpx	numeric	710 unique values 0 missing
Depressant.80	numeric	2 unique values 0 missing
X1Kup	numeric	1254 unique values 0 missing
Eig14_EA.ed.	numeric	670 unique values 0 missing
SM09_AEA.ri.	numeric	670 unique values 0 missing
P_VSA_e_3	numeric	311 unique values 0 missing
Eig02_EA.bo.	numeric	424 unique values 0 missing
SM12_AEA.ri.	numeric	424 unique values 0 missing
CMC.50	numeric	2 unique values 0 missing
Sp	numeric	1004 unique values 0 missing
SpMax4_Bh.p.	numeric	576 unique values 0 missing
IDE	numeric	720 unique values 0 missing
SssNH	numeric	731 unique values 0 missing
CATS2D_04_AL	numeric	30 unique values 0 missing
Eig07_AEA.bo.	numeric	614 unique values 0 missing
X1v	numeric	1259 unique values 0 missing
Neoplastic.50	numeric	2 unique values 0 missing
C.024	numeric	16 unique values 0 missing
P_VSA_MR_2	numeric	253 unique values 0 missing
Hypertens.80	numeric	2 unique values 0 missing
Eig01_EA	numeric	298 unique values 0 missing
SM09_AEA.bo.	numeric	298 unique values 0 missing
SpDiam_EA	numeric	298 unique values 0 missing
SpMax_EA	numeric	298 unique values 0 missing
MPC07	numeric	254 unique values 0 missing
SM14_EA.bo.	numeric	698 unique values 0 missing
ATS2p	numeric	750 unique values 0 missing
SM13_EA.bo.	numeric	717 unique values 0 missing
JGI3	numeric	60 unique values 0 missing
P_VSA_MR_5	numeric	1054 unique values 0 missing
MWC08	numeric	670 unique values 0 missing
BIC0	numeric	140 unique values 0 missing
SpMax5_Bh.v.	numeric	642 unique values 0 missing
MPC06	numeric	208 unique values 0 missing
SpMin4_Bh.s.	numeric	500 unique values 0 missing
Eta_FL	numeric	1193 unique values 0 missing
SIC4	numeric	204 unique values 0 missing
GGI5	numeric	511 unique values 0 missing
X5	numeric	977 unique values 0 missing
SpMin8_Bh.i.	numeric	586 unique values 0 missing
MWC07	numeric	650 unique values 0 missing
piPC02	numeric	270 unique values 0 missing
SM02_EA.bo.	numeric	270 unique values 0 missing
Eig06_AEA.ed.	numeric	621 unique values 0 missing
MPC05	numeric	173 unique values 0 missing
MPC09	numeric	360 unique values 0 missing
CATS2D_08_AA	numeric	10 unique values 0 missing
SpMax5_Bh.p.	numeric	620 unique values 0 missing
SIC5	numeric	198 unique values 0 missing
X4	numeric	983 unique values 0 missing
SpAD_EA.ed.	numeric	1028 unique values 0 missing
VAR	numeric	284 unique values 0 missing
SRW06	numeric	472 unique values 0 missing
TPSA.Tot.	numeric	634 unique values 0 missing
P_VSA_e_2	numeric	1227 unique values 0 missing
SpDiam_EA.ed.	numeric	561 unique values 0 missing
Eig15_EA.bo.	numeric	682 unique values 0 missing
SpMin8_Bh.s.	numeric	528 unique values 0 missing
Eig15_EA.ri.	numeric	782 unique values 0 missing
SM04_AEA.ed.	numeric	625 unique values 0 missing
SpMax6_Bh.p.	numeric	590 unique values 0 missing
P_VSA_s_5	numeric	46 unique values 0 missing
Eig05_AEA.bo.	numeric	564 unique values 0 missing
SM05_EA.dm.	numeric	135 unique values 0 missing
Eig15_EA.ed.	numeric	693 unique values 0 missing
SM10_AEA.ri.	numeric	693 unique values 0 missing
Eig15_AEA.ri.	numeric	797 unique values 0 missing
Eig11_EA.ed.	numeric	739 unique values 0 missing
SM06_AEA.ri.	numeric	739 unique values 0 missing
Eig10_EA	numeric	584 unique values 0 missing
SM04_AEA.dm.	numeric	584 unique values 0 missing
Eig15_EA	numeric	611 unique values 0 missing
SM09_AEA.dm.	numeric	611 unique values 0 missing
CATS2D_05_PL	numeric	5 unique values 0 missing
ATS8m	numeric	957 unique values 0 missing
SpMax7_Bh.p.	numeric	575 unique values 0 missing
P_VSA_i_4	numeric	386 unique values 0 missing
ATS6m	numeric	861 unique values 0 missing
Eig12_AEA.bo.	numeric	598 unique values 0 missing
SM02_AEA.ed.	numeric	224 unique values 0 missing
MWC03	numeric	215 unique values 0 missing
ZM2	numeric	215 unique values 0 missing
SM10_EA.ed.	numeric	778 unique values 0 missing
nCbH	numeric	14 unique values 0 missing
SpDiam_AEA.bo.	numeric	381 unique values 0 missing
SRW10	numeric	628 unique values 0 missing
P_VSA_e_5	numeric	106 unique values 0 missing
SpMin6_Bh.p.	numeric	526 unique values 0 missing
Eig10_AEA.dm.	numeric	677 unique values 0 missing
Eig14_AEA.ri.	numeric	778 unique values 0 missing
SpAD_EA.dm.	numeric	404 unique values 0 missing
Chi0_AEA.bo.	numeric	764 unique values 0 missing
Chi0_AEA.dm.	numeric	764 unique values 0 missing
Chi0_AEA.ed.	numeric	764 unique values 0 missing
Chi0_AEA.ri.	numeric	764 unique values 0 missing
Chi0_EA	numeric	764 unique values 0 missing
ATS7s	numeric	872 unique values 0 missing
SpAD_EA	numeric	1025 unique values 0 missing
SRW04	numeric	153 unique values 0 missing
Qindex	numeric	37 unique values 0 missing
CATS2D_04_AA	numeric	10 unique values 0 missing
Xindex	numeric	267 unique values 0 missing
Eig13_AEA.bo.	numeric	612 unique values 0 missing
RDCHI	numeric	835 unique values 0 missing
Eig04_AEA.ed.	numeric	558 unique values 0 missing
Chi1_EA.ed.	numeric	938 unique values 0 missing
SpAD_AEA.ri.	numeric	1409 unique values 0 missing
Eig04_AEA.ri.	numeric	623 unique values 0 missing
SpMin3_Bh.s.	numeric	471 unique values 0 missing
Vindex	numeric	200 unique values 0 missing
Eig09_AEA.ed.	numeric	646 unique values 0 missing
SM12_EA.ed.	numeric	780 unique values 0 missing
SpAD_AEA.ed.	numeric	1028 unique values 0 missing
Eig06_EA.bo.	numeric	618 unique values 0 missing
CATS2D_07_LL	numeric	33 unique values 0 missing
Chi0_EA.ri.	numeric	1339 unique values 0 missing
MAXDN	numeric	915 unique values 0 missing
NdssC	numeric	10 unique values 0 missing
SpAD_AEA.bo.	numeric	1080 unique values 0 missing
X3sol	numeric	986 unique values 0 missing
Eig08_AEA.bo.	numeric	617 unique values 0 missing
SM02_EA.ed.	numeric	449 unique values 0 missing
Eig01_AEA.ri.	numeric	359 unique values 0 missing
SpMax_AEA.ri.	numeric	359 unique values 0 missing
MWC02	numeric	107 unique values 0 missing
ZM1	numeric	107 unique values 0 missing
Eig04_AEA.dm.	numeric	586 unique values 0 missing
RDSQ	numeric	1038 unique values 0 missing
X3	numeric	988 unique values 0 missing
MWC09	numeric	664 unique values 0 missing
SM12_EA.bo.	numeric	716 unique values 0 missing
X5sol	numeric	977 unique values 0 missing
Psi_i_0	numeric	1188 unique values 0 missing
Eig12_EA.bo.	numeric	633 unique values 0 missing
MPC10	numeric	421 unique values 0 missing
Chi1_EA.ri.	numeric	1369 unique values 0 missing
Xt	numeric	120 unique values 0 missing
Eig05_EA.dm.	numeric	55 unique values 0 missing
BBI	numeric	72 unique values 0 missing
MPC02	numeric	72 unique values 0 missing
SM02_EA	numeric	72 unique values 0 missing
Eig01_EA.dm.	numeric	86 unique values 0 missing
SpMax_EA.dm.	numeric	86 unique values 0 missing
Eig04_EA.ed.	numeric	742 unique values 0 missing
SM13_AEA.dm.	numeric	742 unique values 0 missing
Hypnotic.80	numeric	2 unique values 0 missing
ATS8s	numeric	931 unique values 0 missing
SpMin4_Bh.i.	numeric	502 unique values 0 missing
Eig04_EA.ri.	numeric	633 unique values 0 missing
Uindex	numeric	1023 unique values 0 missing
SpAD_AEA.dm.	numeric	1237 unique values 0 missing
P_VSA_LogP_4	numeric	467 unique values 0 missing
TWC	numeric	663 unique values 0 missing
SpMax8_Bh.i.	numeric	553 unique values 0 missing
SpAD_EA.ri.	numeric	1416 unique values 0 missing
SM03_EA.dm.	numeric	76 unique values 0 missing
ATSC8m	numeric	1406 unique values 0 missing
Eig13_AEA.ed.	numeric	593 unique values 0 missing
IVDM	numeric	380 unique values 0 missing
MPC01	numeric	51 unique values 0 missing
MWC01	numeric	51 unique values 0 missing
nBO	numeric	51 unique values 0 missing
SRW02	numeric	51 unique values 0 missing
X1	numeric	807 unique values 0 missing
CID	numeric	508 unique values 0 missing
HDcpx	numeric	232 unique values 0 missing
DLS_cons	numeric	44 unique values 0 missing
ATS8i	numeric	964 unique values 0 missing
BIC4	numeric	170 unique values 0 missing
piID	numeric	913 unique values 0 missing
MWC10	numeric	661 unique values 0 missing
SpMin7_Bh.m.	numeric	504 unique values 0 missing
Eig14_AEA.bo.	numeric	647 unique values 0 missing
Eig06_AEA.dm.	numeric	679 unique values 0 missing
Eig15_AEA.bo.	numeric	653 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1487

Number of instances (rows) of the dataset.

NumberOfFeatures

276

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

275

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

29.29

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.04

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3KurtosisOfNumericAtts

2.22

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

404.89

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

10.95

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

99.64

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

-1.61

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.36

Percentage of nominal attributes.

Quartile3SkewnessOfNumericAtts

0.91

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

3.93

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

2.58

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

MaxStdDevOfNumericAtts

209.46

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.15

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

1.34

First quartile of means among attributes of the numeric type.

MeanKurtosisOfNumericAtts

1.47

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

15.17

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.26

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.03

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

0.19

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.72

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

4.23

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

5.06

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation