OpenML

JavaScript is required to properly view the contents of this page!

Explore
- Data
- Task
- Flow
- Run
- Study
- Task type
- Measure
- People
Help
Blog
Contact
Please cite us

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL269

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes

Issue	#Downvotes for this reason	By

Loading wiki

Help us complete this description Edit

This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL269 (TID: 10526), and it has 1814 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	1122 unique values 0 missing
molecule_id (row identifier)	nominal	1814 unique values 0 missing
Eig01_EA.bo.	numeric	331 unique values 0 missing
SM11_AEA.ri.	numeric	331 unique values 0 missing
SpMax_EA.bo.	numeric	331 unique values 0 missing
SpDiam_EA.bo.	numeric	333 unique values 0 missing
Eig01_AEA.bo.	numeric	455 unique values 0 missing
SpMax_AEA.bo.	numeric	455 unique values 0 missing
SpDiam_EA.ed.	numeric	732 unique values 0 missing
Eig01_EA.ed.	numeric	594 unique values 0 missing
SM10_AEA.dm.	numeric	594 unique values 0 missing
SpMax_EA.ed.	numeric	594 unique values 0 missing
SpMin2_Bh.e.	numeric	224 unique values 0 missing
SpDiam_EA.dm.	numeric	151 unique values 0 missing
Eig01_AEA.ed.	numeric	416 unique values 0 missing
SpMax_AEA.ed.	numeric	416 unique values 0 missing
Eig01_EA	numeric	445 unique values 0 missing
SM09_AEA.bo.	numeric	445 unique values 0 missing
SpDiam_EA	numeric	445 unique values 0 missing
SpMax_EA	numeric	445 unique values 0 missing
X3Av	numeric	76 unique values 0 missing
SpMin1_Bh.m.	numeric	172 unique values 0 missing
SpMin1_Bh.e.	numeric	193 unique values 0 missing
SpMin1_Bh.s.	numeric	337 unique values 0 missing
SM11_EA.dm.	numeric	322 unique values 0 missing
Eig02_EA.ed.	numeric	756 unique values 0 missing
SM11_AEA.dm.	numeric	756 unique values 0 missing
GATS2v	numeric	426 unique values 0 missing
JGI4	numeric	46 unique values 0 missing
SpMin1_Bh.i.	numeric	196 unique values 0 missing
D.Dtr10	numeric	513 unique values 0 missing
SpDiam_AEA.ri.	numeric	559 unique values 0 missing
Eig01_AEA.ri.	numeric	451 unique values 0 missing
SpMax_AEA.ri.	numeric	451 unique values 0 missing
SpMax5_Bh.s.	numeric	475 unique values 0 missing
Eig02_AEA.bo.	numeric	500 unique values 0 missing
Eig05_AEA.dm.	numeric	736 unique values 0 missing
CATS2D_09_NL	numeric	7 unique values 0 missing
MATS2m	numeric	276 unique values 0 missing
Eig01_AEA.dm.	numeric	415 unique values 0 missing
SpDiam_AEA.dm.	numeric	415 unique values 0 missing
SpMax_AEA.dm.	numeric	415 unique values 0 missing
C.025	numeric	14 unique values 0 missing
SpMin1_Bh.v.	numeric	175 unique values 0 missing
H.	numeric	165 unique values 0 missing
SM15_EA.dm.	numeric	313 unique values 0 missing
SpDiam_AEA.ed.	numeric	655 unique values 0 missing
SM15_EA.bo.	numeric	977 unique values 0 missing
Eig03_AEA.dm.	numeric	672 unique values 0 missing
Eig03_AEA.bo.	numeric	507 unique values 0 missing
SpMax2_Bh.p.	numeric	260 unique values 0 missing
SM09_EA.dm.	numeric	324 unique values 0 missing
Eig02_EA.bo.	numeric	405 unique values 0 missing
SM12_AEA.ri.	numeric	405 unique values 0 missing
CATS2D_08_NL	numeric	7 unique values 0 missing
SM12_EA.ri.	numeric	1041 unique values 0 missing
Eig02_EA.dm.	numeric	135 unique values 0 missing
Eig01_EA.ri.	numeric	431 unique values 0 missing
SpDiam_EA.ri.	numeric	431 unique values 0 missing
SpMax_EA.ri.	numeric	431 unique values 0 missing
MATS7i	numeric	363 unique values 0 missing
CATS2D_01_AN	numeric	4 unique values 0 missing
CATS2D_01_DN	numeric	4 unique values 0 missing
nRCOOH	numeric	4 unique values 0 missing
SsNH2	numeric	719 unique values 0 missing
NaasC	numeric	17 unique values 0 missing
Eig06_AEA.ed.	numeric	718 unique values 0 missing
SM14_AEA.ed.	numeric	909 unique values 0 missing
SpMax1_Bh.s.	numeric	105 unique values 0 missing
SM13_EA	numeric	958 unique values 0 missing
SM15_EA.ed.	numeric	906 unique values 0 missing
SM14_EA.ed.	numeric	895 unique values 0 missing
SM05_EA.bo.	numeric	758 unique values 0 missing
SM07_EA.ed.	numeric	942 unique values 0 missing
SM12_EA.ed.	numeric	931 unique values 0 missing
SpMin2_Bh.i.	numeric	221 unique values 0 missing
Eig07_EA.ed.	numeric	944 unique values 0 missing
SM02_AEA.ri.	numeric	944 unique values 0 missing
SM13_EA.ed.	numeric	906 unique values 0 missing
SM05_EA.dm.	numeric	268 unique values 0 missing
SM14_EA	numeric	948 unique values 0 missing
SM15_AEA.ed.	numeric	900 unique values 0 missing
Eig04_EA	numeric	561 unique values 0 missing
SM12_AEA.bo.	numeric	561 unique values 0 missing
GATS2i	numeric	474 unique values 0 missing
GATS2p	numeric	500 unique values 0 missing
SpMax2_Bh.v.	numeric	261 unique values 0 missing
MATS3s	numeric	246 unique values 0 missing
SM15_EA.ri.	numeric	1031 unique values 0 missing
Eig03_EA.bo.	numeric	527 unique values 0 missing
SM13_AEA.ri.	numeric	527 unique values 0 missing
GATS3v	numeric	361 unique values 0 missing
SpMax2_Bh.s.	numeric	241 unique values 0 missing
SsOH	numeric	1018 unique values 0 missing
MATS5m	numeric	299 unique values 0 missing
nR10	numeric	7 unique values 0 missing
SM11_EA	numeric	929 unique values 0 missing
Eig09_EA.ri.	numeric	753 unique values 0 missing
SM14_EA.ri.	numeric	1037 unique values 0 missing
CATS2D_04_AL	numeric	29 unique values 0 missing
Eig04_EA.ed.	numeric	908 unique values 0 missing
SM13_AEA.dm.	numeric	908 unique values 0 missing
SpDiam_AEA.bo.	numeric	507 unique values 0 missing
piPC04	numeric	759 unique values 0 missing
SpMin1_Bh.p.	numeric	177 unique values 0 missing
SM08_EA.dm.	numeric	461 unique values 0 missing
SM13_EA.ri.	numeric	1025 unique values 0 missing
SM12_EA	numeric	968 unique values 0 missing
Eig07_EA	numeric	700 unique values 0 missing
SM15_AEA.bo.	numeric	700 unique values 0 missing
Eig05_EA.ed.	numeric	955 unique values 0 missing
SM14_AEA.dm.	numeric	955 unique values 0 missing
SM11_EA.ed.	numeric	917 unique values 0 missing
Eig09_AEA.ri.	numeric	770 unique values 0 missing
SM13_EA.dm.	numeric	320 unique values 0 missing
SM11_EA.ri.	numeric	1010 unique values 0 missing
MATS6m	numeric	338 unique values 0 missing
SpMax1_Bh.v.	numeric	282 unique values 0 missing
SpMax4_Bh.s.	numeric	420 unique values 0 missing
Eig04_AEA.ri.	numeric	574 unique values 0 missing
Eig09_EA	numeric	713 unique values 0 missing
SM03_AEA.dm.	numeric	713 unique values 0 missing
CATS2D_06_NL	numeric	5 unique values 0 missing
Eig03_AEA.ri.	numeric	545 unique values 0 missing
PW3	numeric	126 unique values 0 missing
SM10_EA.ri.	numeric	1029 unique values 0 missing
SM10_EA.bo.	numeric	952 unique values 0 missing
nArOR	numeric	4 unique values 0 missing
Eig03_EA	numeric	522 unique values 0 missing
SM11_AEA.bo.	numeric	522 unique values 0 missing
Eig04_EA.ri.	numeric	595 unique values 0 missing
Eig08_AEA.ed.	numeric	742 unique values 0 missing
Eig03_EA.ed.	numeric	875 unique values 0 missing
SM12_AEA.dm.	numeric	875 unique values 0 missing
Eig07_AEA.bo.	numeric	738 unique values 0 missing
CATS2D_04_AN	numeric	5 unique values 0 missing
Eig06_AEA.dm.	numeric	765 unique values 0 missing
Eig05_EA.bo.	numeric	688 unique values 0 missing
SM15_AEA.ri.	numeric	688 unique values 0 missing
SaasC	numeric	1346 unique values 0 missing
SM13_EA.bo.	numeric	991 unique values 0 missing
SM09_EA.bo.	numeric	931 unique values 0 missing
SpMax3_Bh.i.	numeric	303 unique values 0 missing
Eig07_AEA.ed.	numeric	722 unique values 0 missing
CATS2D_03_AP	numeric	6 unique values 0 missing
CATS2D_06_LL	numeric	42 unique values 0 missing
Eig03_AEA.ed.	numeric	576 unique values 0 missing
CATS2D_07_NL	numeric	5 unique values 0 missing
CATS2D_07_PL	numeric	9 unique values 0 missing
nCb.	numeric	16 unique values 0 missing
Eta_sh_y	numeric	241 unique values 0 missing
CATS2D_06_AL	numeric	37 unique values 0 missing
SpMax3_Bh.p.	numeric	396 unique values 0 missing
Eig01_EA.dm.	numeric	121 unique values 0 missing
SpMax_EA.dm.	numeric	121 unique values 0 missing
SM12_EA.dm.	numeric	423 unique values 0 missing
ZM1Kup	numeric	1246 unique values 0 missing
SpMin2_Bh.m.	numeric	201 unique values 0 missing
SpMax4_Bh.v.	numeric	498 unique values 0 missing
PW4	numeric	122 unique values 0 missing
SpMax1_Bh.p.	numeric	277 unique values 0 missing
SAacc	numeric	430 unique values 0 missing
Eta_F_A	numeric	700 unique values 0 missing
Ram	numeric	39 unique values 0 missing
SM10_AEA.ed.	numeric	904 unique values 0 missing
Eig09_EA.ed.	numeric	921 unique values 0 missing
SM04_AEA.ri.	numeric	921 unique values 0 missing
SM06_EA.dm.	numeric	474 unique values 0 missing
SpMax3_Bh.v.	numeric	386 unique values 0 missing
JGI3	numeric	57 unique values 0 missing
GGI3	numeric	375 unique values 0 missing
piPC05	numeric	853 unique values 0 missing
Eig03_EA.ri.	numeric	549 unique values 0 missing
MATS7p	numeric	351 unique values 0 missing
SM10_EA.dm.	numeric	436 unique values 0 missing
Eig13_AEA.dm.	numeric	764 unique values 0 missing
ATS6v	numeric	924 unique values 0 missing
D.Dtr11	numeric	237 unique values 0 missing
SM10_EA.ed.	numeric	941 unique values 0 missing
SM12_EA.bo.	numeric	981 unique values 0 missing
GGI5	numeric	618 unique values 0 missing
SM11_AEA.ed.	numeric	910 unique values 0 missing
SM14_EA.bo.	numeric	990 unique values 0 missing
SM05_AEA.bo.	numeric	782 unique values 0 missing
C.028	numeric	4 unique values 0 missing
Eta_beta_A	numeric	362 unique values 0 missing
SM13_AEA.ed.	numeric	931 unique values 0 missing
SM08_EA.ed.	numeric	967 unique values 0 missing
SpMin2_Bh.p.	numeric	195 unique values 0 missing
Eig06_EA.dm.	numeric	174 unique values 0 missing
SM12_AEA.ed.	numeric	929 unique values 0 missing
SpMin3_Bh.i.	numeric	338 unique values 0 missing
Eig05_EA.ri.	numeric	702 unique values 0 missing
SpMax2_Bh.m.	numeric	309 unique values 0 missing
GATS3p	numeric	376 unique values 0 missing
Eig08_EA.bo.	numeric	742 unique values 0 missing
IC2	numeric	843 unique values 0 missing
Eig02_EA	numeric	480 unique values 0 missing
SM10_AEA.bo.	numeric	480 unique values 0 missing
Eig06_EA.ed.	numeric	947 unique values 0 missing
SM15_AEA.dm.	numeric	947 unique values 0 missing
SpMax4_Bh.p.	numeric	495 unique values 0 missing
SM09_EA.ed.	numeric	926 unique values 0 missing
SaaN	numeric	188 unique values 0 missing
ATSC6s	numeric	1520 unique values 0 missing
CATS2D_08_AN	numeric	5 unique values 0 missing
PCR	numeric	363 unique values 0 missing
SpMax6_Bh.s.	numeric	516 unique values 0 missing
Eig08_EA.ed.	numeric	947 unique values 0 missing
SM03_AEA.ri.	numeric	947 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1814

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.

MeanStdDevOfNumericAtts

5.19

Mean standard deviation of 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.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

0.29

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-1.84

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.52

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinMeansOfNumericAtts

-0.02

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

54.46

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

2.31

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

607.97

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.52

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

8.32

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-2.19

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.48

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

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.84

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

4.64

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.4

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.33

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

MaxStdDevOfNumericAtts

294.75

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

2.06

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.

MeanKurtosisOfNumericAtts

1.65

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

12.2

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.52

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.23

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

AutoCorrelation

-0.43

Average class difference between consecutive instances.

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.

ClassEntropy

Entropy of the target attribute values.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.8

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

Dimensionality

0.12

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.3

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.05

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.

Show all 62 properties