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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4015

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: CHEMBL4015 (TID: 11575), and it has 1490 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	748 unique values 0 missing
molecule_id (row identifier)	nominal	1490 unique values 0 missing
Mi	numeric	79 unique values 0 missing
ATSC1i	numeric	653 unique values 0 missing
GGI10	numeric	331 unique values 0 missing
ATSC3e	numeric	715 unique values 0 missing
nF	numeric	9 unique values 0 missing
NsF	numeric	9 unique values 0 missing
P_VSA_e_6	numeric	9 unique values 0 missing
Eig12_AEA.dm.	numeric	509 unique values 0 missing
Eig11_AEA.dm.	numeric	512 unique values 0 missing
SM03_EA.dm.	numeric	106 unique values 0 missing
SM05_EA.dm.	numeric	163 unique values 0 missing
SM07_EA.dm.	numeric	148 unique values 0 missing
Psi_e_A	numeric	693 unique values 0 missing
Psi_i_A	numeric	693 unique values 0 missing
GATS3e	numeric	579 unique values 0 missing
C.013	numeric	4 unique values 0 missing
F.083	numeric	4 unique values 0 missing
nCRX3	numeric	4 unique values 0 missing
Eta_epsi	numeric	844 unique values 0 missing
GATS2s	numeric	368 unique values 0 missing
Dz	numeric	288 unique values 0 missing
nCp	numeric	9 unique values 0 missing
nCsp3	numeric	27 unique values 0 missing
Eta_alpha_A	numeric	88 unique values 0 missing
Eig05_EA.ri.	numeric	619 unique values 0 missing
NsssCH	numeric	8 unique values 0 missing
GATS3i	numeric	408 unique values 0 missing
GATS3s	numeric	551 unique values 0 missing
GGI4	numeric	609 unique values 0 missing
Me	numeric	88 unique values 0 missing
Eig11_EA	numeric	451 unique values 0 missing
SM05_AEA.dm.	numeric	451 unique values 0 missing
Ram	numeric	19 unique values 0 missing
IDM	numeric	718 unique values 0 missing
SpMAD_AEA.bo.	numeric	145 unique values 0 missing
HDcpx	numeric	185 unique values 0 missing
Eig04_AEA.ri.	numeric	551 unique values 0 missing
Eig13_AEA.dm.	numeric	552 unique values 0 missing
Eta_C_A	numeric	593 unique values 0 missing
Eig06_EA.bo.	numeric	552 unique values 0 missing
BID	numeric	87 unique values 0 missing
SpDiam_EA.dm.	numeric	100 unique values 0 missing
Eta_betaP_A	numeric	304 unique values 0 missing
GGI7	numeric	483 unique values 0 missing
Eig11_AEA.ri.	numeric	545 unique values 0 missing
Eig03_AEA.dm.	numeric	453 unique values 0 missing
Eig11_AEA.ed.	numeric	525 unique values 0 missing
Eig05_EA.dm.	numeric	65 unique values 0 missing
nSK	numeric	38 unique values 0 missing
S0K	numeric	393 unique values 0 missing
SRW08	numeric	549 unique values 0 missing
Eta_sh_x	numeric	100 unique values 0 missing
ATSC4e	numeric	910 unique values 0 missing
SpMax7_Bh.m.	numeric	506 unique values 0 missing
Eig11_EA.ri.	numeric	532 unique values 0 missing
Eig08_AEA.ed.	numeric	568 unique values 0 missing
DLS_02	numeric	5 unique values 0 missing
ZM2MulPer	numeric	1305 unique values 0 missing
Eig06_EA.dm.	numeric	63 unique values 0 missing
Eig10_AEA.ed.	numeric	571 unique values 0 missing
Eig12_EA	numeric	505 unique values 0 missing
SM06_AEA.dm.	numeric	505 unique values 0 missing
GGI6	numeric	512 unique values 0 missing
SpMaxA_EA.bo.	numeric	117 unique values 0 missing
MPC01	numeric	41 unique values 0 missing
MWC01	numeric	41 unique values 0 missing
nBO	numeric	41 unique values 0 missing
SRW02	numeric	41 unique values 0 missing
ZM2Kup	numeric	1261 unique values 0 missing
SM08_AEA.bo.	numeric	632 unique values 0 missing
ATSC2s	numeric	1341 unique values 0 missing
SM07_AEA.bo.	numeric	637 unique values 0 missing
Eta_epsi_A	numeric	236 unique values 0 missing
MWC06	numeric	575 unique values 0 missing
GGI3	numeric	256 unique values 0 missing
ZM1V	numeric	273 unique values 0 missing
ZM2V	numeric	370 unique values 0 missing
Infective.80	numeric	2 unique values 0 missing
Se	numeric	937 unique values 0 missing
SM05_AEA.bo.	numeric	553 unique values 0 missing
nX	numeric	10 unique values 0 missing
SM06_AEA.bo.	numeric	583 unique values 0 missing
ATSC2i	numeric	900 unique values 0 missing
ATS8v	numeric	815 unique values 0 missing
Eig03_EA.ri.	numeric	477 unique values 0 missing
Psi_i_0	numeric	1084 unique values 0 missing
Eig04_AEA.bo.	numeric	472 unique values 0 missing
nHAcc	numeric	15 unique values 0 missing
Eig12_AEA.ri.	numeric	605 unique values 0 missing
SpMax6_Bh.e.	numeric	479 unique values 0 missing
ARR	numeric	162 unique values 0 missing
Eta_FL_A	numeric	186 unique values 0 missing
Eig04_EA.ri.	numeric	526 unique values 0 missing
PW2	numeric	70 unique values 0 missing
SpMax4_Bh.s.	numeric	272 unique values 0 missing
Eig08_AEA.dm.	numeric	649 unique values 0 missing
Eig12_EA.ri.	numeric	566 unique values 0 missing
IVDE	numeric	346 unique values 0 missing
LLS_02	numeric	5 unique values 0 missing
IC2	numeric	732 unique values 0 missing
Eig10_EA.ed.	numeric	700 unique values 0 missing
SM05_AEA.ri.	numeric	700 unique values 0 missing
JGI10	numeric	15 unique values 0 missing
ON1	numeric	317 unique values 0 missing
Eig11_EA.ed.	numeric	636 unique values 0 missing
SM06_AEA.ri.	numeric	636 unique values 0 missing
Eig03_AEA.ed.	numeric	408 unique values 0 missing
GATS5v	numeric	332 unique values 0 missing
SpMax3_Bh.s.	numeric	203 unique values 0 missing
Sv	numeric	967 unique values 0 missing
SpMax2_Bh.i.	numeric	177 unique values 0 missing
SpMin8_Bh.e.	numeric	405 unique values 0 missing
TIC3	numeric	992 unique values 0 missing
Eig14_AEA.bo.	numeric	567 unique values 0 missing
ATSC8i	numeric	978 unique values 0 missing
Eig08_EA.bo.	numeric	537 unique values 0 missing
Eig04_EA	numeric	484 unique values 0 missing
SM12_AEA.bo.	numeric	484 unique values 0 missing
JGT	numeric	300 unique values 0 missing
X2	numeric	923 unique values 0 missing
Eta_sh_p	numeric	243 unique values 0 missing
Eig09_EA.ed.	numeric	706 unique values 0 missing
SM04_AEA.ri.	numeric	706 unique values 0 missing
Chi1_EA.bo.	numeric	947 unique values 0 missing
CATS2D_07_AL	numeric	20 unique values 0 missing
SM05_EA.ri.	numeric	803 unique values 0 missing
SpMAD_EA.ed.	numeric	610 unique values 0 missing
Eig12_EA.bo.	numeric	555 unique values 0 missing
Eig03_EA	numeric	408 unique values 0 missing
SM11_AEA.bo.	numeric	408 unique values 0 missing
IC3	numeric	623 unique values 0 missing
Eig04_EA.ed.	numeric	608 unique values 0 missing
SM13_AEA.dm.	numeric	608 unique values 0 missing
Eig06_EA.ri.	numeric	649 unique values 0 missing
SsF	numeric	814 unique values 0 missing
ATSC7s	numeric	1360 unique values 0 missing
SM03_EA.bo.	numeric	120 unique values 0 missing
Eig07_AEA.ed.	numeric	599 unique values 0 missing
ATSC3s	numeric	1359 unique values 0 missing
VvdwZAZ	numeric	991 unique values 0 missing
Eig04_AEA.ed.	numeric	465 unique values 0 missing
ATS3s	numeric	692 unique values 0 missing
AAC	numeric	491 unique values 0 missing
IC0	numeric	491 unique values 0 missing
ATS4s	numeric	730 unique values 0 missing
ATSC1s	numeric	1251 unique values 0 missing
Eig05_AEA.ri.	numeric	624 unique values 0 missing
Eig04_EA.dm.	numeric	81 unique values 0 missing
Chi0_EA.dm.	numeric	904 unique values 0 missing
ATS3i	numeric	629 unique values 0 missing
SpAD_EA.dm.	numeric	431 unique values 0 missing
SM06_AEA.ed.	numeric	694 unique values 0 missing
Eig06_EA	numeric	517 unique values 0 missing
SM14_AEA.bo.	numeric	517 unique values 0 missing
Eig05_AEA.dm.	numeric	633 unique values 0 missing
Eig13_EA.ri.	numeric	626 unique values 0 missing
ATS1v	numeric	526 unique values 0 missing
Eig13_AEA.ri.	numeric	631 unique values 0 missing
SM04_EA.dm.	numeric	352 unique values 0 missing
SM05_AEA.ed.	numeric	663 unique values 0 missing
VAR	numeric	230 unique values 0 missing
SM07_EA.ri.	numeric	877 unique values 0 missing
SM03_EA	numeric	26 unique values 0 missing
Eta_B	numeric	454 unique values 0 missing
SM12_EA.dm.	numeric	162 unique values 0 missing
SM14_EA.dm.	numeric	149 unique values 0 missing
SM10_EA.dm.	numeric	184 unique values 0 missing
Eig14_EA.bo.	numeric	617 unique values 0 missing
SM06_EA.dm.	numeric	280 unique values 0 missing
Qindex	numeric	32 unique values 0 missing
MDDD	numeric	970 unique values 0 missing
C.008	numeric	7 unique values 0 missing
Eig13_AEA.ed.	numeric	557 unique values 0 missing
ATS1m	numeric	510 unique values 0 missing
SpMax8_Bh.e.	numeric	476 unique values 0 missing
CMC.80	numeric	2 unique values 0 missing
SM03_EA.ed.	numeric	446 unique values 0 missing
IAC	numeric	928 unique values 0 missing
TIC0	numeric	928 unique values 0 missing
SM06_EA	numeric	671 unique values 0 missing
Eig05_EA	numeric	526 unique values 0 missing
SM13_AEA.bo.	numeric	526 unique values 0 missing
SM05_EA	numeric	167 unique values 0 missing
Eig06_AEA.ri.	numeric	627 unique values 0 missing
Pol	numeric	59 unique values 0 missing
Eig03_AEA.ri.	numeric	461 unique values 0 missing
X5sol	numeric	923 unique values 0 missing
Neoplastic.80	numeric	2 unique values 0 missing
SpMin6_Bh.p.	numeric	433 unique values 0 missing
Eig09_AEA.dm.	numeric	621 unique values 0 missing
SM07_EA	numeric	645 unique values 0 missing
TPSA.Tot.	numeric	430 unique values 0 missing
Eig01_EA.dm.	numeric	61 unique values 0 missing
SpMax_EA.dm.	numeric	61 unique values 0 missing
SM02_EA.ed.	numeric	419 unique values 0 missing
SpMax8_Bh.i.	numeric	443 unique values 0 missing
Eig03_EA.ed.	numeric	556 unique values 0 missing
SM12_AEA.dm.	numeric	556 unique values 0 missing
VvdwMG	numeric	949 unique values 0 missing
Vx	numeric	949 unique values 0 missing
SM07_AEA.ed.	numeric	705 unique values 0 missing
Eig10_EA.ri.	numeric	561 unique values 0 missing
SM04_AEA.ed.	numeric	611 unique values 0 missing
SM02_EA.ri.	numeric	546 unique values 0 missing
SM09_EA.dm.	numeric	130 unique values 0 missing
SM11_EA.dm.	numeric	109 unique values 0 missing
SM13_EA.dm.	numeric	103 unique values 0 missing
SM15_EA.dm.	numeric	92 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1490

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.

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

-0.04

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

1.53

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

-0.88

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.23

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

0.5

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

Quartile2MeansOfNumericAtts

3.56

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

-0.51

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

Quartile2StdDevOfNumericAtts

0.41

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

1.64

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

8.92

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

0.05

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.7

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

AutoCorrelation

0.11

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

28.52

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.14

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

17.08

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

591.43

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

2.06

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

120.36

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

1.17

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

-0.43

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

6.62

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.3