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-CHEMBL3473

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL3473 (TID: 10548), and it has 1100 rows and 135 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.

137 features

pXC50 (target)	numeric	480 unique values 0 missing
molecule_id (row identifier)	nominal	1100 unique values 0 missing
HVcpx	numeric	407 unique values 0 missing
DECC	numeric	530 unique values 0 missing
CATS2D_07_DA	numeric	7 unique values 0 missing
CATS2D_09_DL	numeric	13 unique values 0 missing
Eig07_EA.ed.	numeric	604 unique values 0 missing
SM02_AEA.ri.	numeric	604 unique values 0 missing
P_VSA_LogP_6	numeric	57 unique values 0 missing
ICR	numeric	354 unique values 0 missing
CATS2D_07_AA	numeric	8 unique values 0 missing
ATSC6s	numeric	1051 unique values 0 missing
F.084	numeric	5 unique values 0 missing
X.	numeric	68 unique values 0 missing
Eig07_AEA.ed.	numeric	477 unique values 0 missing
CATS2D_06_DA	numeric	7 unique values 0 missing
SIC4	numeric	154 unique values 0 missing
SAdon	numeric	40 unique values 0 missing
N.	numeric	94 unique values 0 missing
IC2	numeric	652 unique values 0 missing
BIC1	numeric	210 unique values 0 missing
CATS2D_01_AA	numeric	6 unique values 0 missing
ATSC4s	numeric	1040 unique values 0 missing
Eig11_EA	numeric	368 unique values 0 missing
SM05_AEA.dm.	numeric	368 unique values 0 missing
SIC1	numeric	218 unique values 0 missing
NaasN	numeric	3 unique values 0 missing
Eig11_AEA.ri.	numeric	431 unique values 0 missing
Eig11_EA.ri.	numeric	435 unique values 0 missing
CATS2D_09_LL	numeric	31 unique values 0 missing
P_VSA_MR_2	numeric	178 unique values 0 missing
Eig08_AEA.ed.	numeric	494 unique values 0 missing
nArX	numeric	5 unique values 0 missing
Eig01_AEA.bo.	numeric	290 unique values 0 missing
SpMax_AEA.bo.	numeric	290 unique values 0 missing
CATS2D_02_DD	numeric	3 unique values 0 missing
TPSA.Tot.	numeric	296 unique values 0 missing
Yindex	numeric	257 unique values 0 missing
H.051	numeric	8 unique values 0 missing
P_VSA_e_3	numeric	129 unique values 0 missing
Eig08_EA.ed.	numeric	592 unique values 0 missing
SM03_AEA.ri.	numeric	592 unique values 0 missing
Eig08_EA.bo.	numeric	461 unique values 0 missing
TPSA.NO.	numeric	284 unique values 0 missing
IC1	numeric	549 unique values 0 missing
NssNH	numeric	7 unique values 0 missing
CIC2	numeric	633 unique values 0 missing
GATS4i	numeric	343 unique values 0 missing
SIC3	numeric	195 unique values 0 missing
Eig12_AEA.dm.	numeric	365 unique values 0 missing
IDDE	numeric	332 unique values 0 missing
Eig10_AEA.dm.	numeric	473 unique values 0 missing
Eig11_AEA.dm.	numeric	426 unique values 0 missing
N.073	numeric	3 unique values 0 missing
Eta_L	numeric	890 unique values 0 missing
Eig06_AEA.bo.	numeric	448 unique values 0 missing
Eig07_AEA.dm.	numeric	552 unique values 0 missing
AECC	numeric	594 unique values 0 missing
ATSC4e	numeric	598 unique values 0 missing
nHet	numeric	14 unique values 0 missing
IAC	numeric	701 unique values 0 missing
TIC0	numeric	701 unique values 0 missing
SIC0	numeric	126 unique values 0 missing
P_VSA_s_5	numeric	29 unique values 0 missing
Eig06_AEA.ri.	numeric	511 unique values 0 missing
nCs	numeric	13 unique values 0 missing
Eig06_AEA.dm.	numeric	500 unique values 0 missing
CIC3	numeric	540 unique values 0 missing
C.043	numeric	3 unique values 0 missing
Eig10_AEA.ri.	numeric	459 unique values 0 missing
H.054	numeric	3 unique values 0 missing
Eig11_AEA.ed.	numeric	414 unique values 0 missing
nN	numeric	10 unique values 0 missing
BIC2	numeric	205 unique values 0 missing
Eig04_AEA.ri.	numeric	434 unique values 0 missing
JGI1	numeric	136 unique values 0 missing
ATSC3s	numeric	1034 unique values 0 missing
CIC1	numeric	608 unique values 0 missing
ATSC8s	numeric	1048 unique values 0 missing
Eig06_AEA.ed.	numeric	462 unique values 0 missing
X2sol	numeric	692 unique values 0 missing
CATS2D_06_AA	numeric	8 unique values 0 missing
BIC3	numeric	173 unique values 0 missing
nCt	numeric	6 unique values 0 missing
C.	numeric	123 unique values 0 missing
ATS1m	numeric	429 unique values 0 missing
Eig08_EA	numeric	443 unique values 0 missing
SM02_AEA.dm.	numeric	443 unique values 0 missing
ATSC3e	numeric	507 unique values 0 missing
BIC4	numeric	142 unique values 0 missing
Eig02_AEA.ed.	numeric	325 unique values 0 missing
P_VSA_s_4	numeric	362 unique values 0 missing
Eig04_EA.ri.	numeric	433 unique values 0 missing
JGI4	numeric	38 unique values 0 missing
SsCH3	numeric	562 unique values 0 missing
NsCH3	numeric	8 unique values 0 missing
MATS4m	numeric	279 unique values 0 missing
C.039	numeric	3 unique values 0 missing
nHAcc	numeric	13 unique values 0 missing
SpDiam_AEA.bo.	numeric	328 unique values 0 missing
SAacc	numeric	375 unique values 0 missing
P_VSA_s_3	numeric	640 unique values 0 missing
Eig01_EA.bo.	numeric	231 unique values 0 missing
SM11_AEA.ri.	numeric	231 unique values 0 missing
SpDiam_EA.bo.	numeric	231 unique values 0 missing
SpMax_EA.bo.	numeric	231 unique values 0 missing
P_VSA_LogP_1	numeric	46 unique values 0 missing
SsF	numeric	445 unique values 0 missing
nCp	numeric	9 unique values 0 missing
IC3	numeric	576 unique values 0 missing
P_VSA_v_2	numeric	383 unique values 0 missing
nArCO	numeric	3 unique values 0 missing
CATS2D_07_DL	numeric	12 unique values 0 missing
Eig11_EA.ed.	numeric	474 unique values 0 missing
SM06_AEA.ri.	numeric	474 unique values 0 missing
Eta_sh_y	numeric	192 unique values 0 missing
CATS2D_04_DA	numeric	5 unique values 0 missing
SpMax2_Bh.s.	numeric	167 unique values 0 missing
Eig04_EA	numeric	389 unique values 0 missing
SM12_AEA.bo.	numeric	389 unique values 0 missing
ATSC8e	numeric	686 unique values 0 missing
Eig07_AEA.ri.	numeric	501 unique values 0 missing
nF	numeric	7 unique values 0 missing
NsF	numeric	7 unique values 0 missing
P_VSA_e_6	numeric	7 unique values 0 missing
N.075	numeric	6 unique values 0 missing
NaaN	numeric	6 unique values 0 missing
SM15_EA.bo.	numeric	668 unique values 0 missing
N.072	numeric	6 unique values 0 missing
P_VSA_LogP_4	numeric	157 unique values 0 missing
nCONN	numeric	3 unique values 0 missing
SIC2	numeric	217 unique values 0 missing
ATSC2s	numeric	999 unique values 0 missing
CATS2D_06_DL	numeric	12 unique values 0 missing
SM12_EA.bo.	numeric	643 unique values 0 missing
P_VSA_p_2	numeric	283 unique values 0 missing
SpMaxA_AEA.bo.	numeric	98 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1100

Number of instances (rows) of the dataset.

NumberOfFeatures

137

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

136

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.47

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.8

Minimum kurtosis among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

27.17

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.02

Minimum of means among attributes of the numeric type.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

3.32

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

121.99

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

PercentageOfNumericFeatures

99.27

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

6.86

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.

PercentageOfSymbolicFeatures

0.73

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.

MinSkewnessOfNumericAtts

-1.77

Minimum skewness among attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.09

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

5.19

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1KurtosisOfNumericAtts

0.46

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.91

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

MaxStdDevOfNumericAtts

48.13

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.82

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.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MutualInformation

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

MeanKurtosisOfNumericAtts

2.29

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1SkewnessOfNumericAtts

-0.77

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

13.83

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.27

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

AutoCorrelation

-0.04

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.

Quartile2KurtosisOfNumericAtts

1.12

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

Dimensionality

0.12

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

2.62

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

0.28

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

5.39

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.28