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-CHEMBL3911

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL3911 (TID: 10542), and it has 351 rows and 133 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.

135 features

pXC50 (target)	numeric	252 unique values 0 missing
molecule_id (row identifier)	nominal	351 unique values 0 missing
ATSC8e	numeric	284 unique values 0 missing
SpMax5_Bh.i.	numeric	196 unique values 0 missing
TPSA.Tot.	numeric	145 unique values 0 missing
nHet	numeric	15 unique values 0 missing
TPSA.NO.	numeric	125 unique values 0 missing
IAC	numeric	255 unique values 0 missing
TIC0	numeric	255 unique values 0 missing
SpMax6_Bh.v.	numeric	212 unique values 0 missing
SpMin7_Bh.v.	numeric	196 unique values 0 missing
S1K	numeric	257 unique values 0 missing
SpMin6_Bh.p.	numeric	217 unique values 0 missing
ON0V	numeric	211 unique values 0 missing
SpMin6_Bh.v.	numeric	216 unique values 0 missing
SpMax6_Bh.e.	numeric	234 unique values 0 missing
ON1V	numeric	277 unique values 0 missing
SpMin7_Bh.p.	numeric	210 unique values 0 missing
SssO	numeric	254 unique values 0 missing
TIC2	numeric	306 unique values 0 missing
SAtot	numeric	285 unique values 0 missing
SpMax6_Bh.p.	numeric	209 unique values 0 missing
P_VSA_LogP_4	numeric	74 unique values 0 missing
SpMin8_Bh.v.	numeric	183 unique values 0 missing
ATSC4m	numeric	324 unique values 0 missing
SpMax6_Bh.i.	numeric	223 unique values 0 missing
ATSC5m	numeric	328 unique values 0 missing
Si	numeric	263 unique values 0 missing
SpMin7_Bh.e.	numeric	208 unique values 0 missing
ATS7i	numeric	281 unique values 0 missing
ATS2i	numeric	237 unique values 0 missing
SpMin4_Bh.s.	numeric	168 unique values 0 missing
SpMin7_Bh.m.	numeric	169 unique values 0 missing
SPI	numeric	266 unique values 0 missing
ATS7e	numeric	287 unique values 0 missing
ATSC1i	numeric	228 unique values 0 missing
IC3	numeric	264 unique values 0 missing
SpMax7_Bh.i.	numeric	208 unique values 0 missing
IC2	numeric	269 unique values 0 missing
MSD	numeric	263 unique values 0 missing
SpMax7_Bh.e.	numeric	215 unique values 0 missing
Eta_C	numeric	335 unique values 0 missing
P_VSA_p_2	numeric	125 unique values 0 missing
VvdwMG	numeric	266 unique values 0 missing
Vx	numeric	266 unique values 0 missing
SpMax7_Bh.v.	numeric	211 unique values 0 missing
X0v	numeric	282 unique values 0 missing
SpMin8_Bh.p.	numeric	196 unique values 0 missing
Uindex	numeric	267 unique values 0 missing
SpMax7_Bh.m.	numeric	219 unique values 0 missing
SpMax6_Bh.m.	numeric	250 unique values 0 missing
ISIZ	numeric	60 unique values 0 missing
nAT	numeric	60 unique values 0 missing
ATSC1s	numeric	306 unique values 0 missing
SpMaxA_EA.ed.	numeric	145 unique values 0 missing
C.006	numeric	10 unique values 0 missing
ATS1s	numeric	246 unique values 0 missing
Se	numeric	262 unique values 0 missing
SpMax7_Bh.p.	numeric	203 unique values 0 missing
ATS6i	numeric	278 unique values 0 missing
P_VSA_MR_2	numeric	110 unique values 0 missing
Eig15_EA	numeric	205 unique values 0 missing
Eig15_EA.ed.	numeric	225 unique values 0 missing
Eig15_EA.ri.	numeric	248 unique values 0 missing
SM09_AEA.dm.	numeric	205 unique values 0 missing
SM10_AEA.ri.	numeric	225 unique values 0 missing
TIE	numeric	335 unique values 0 missing
ATS1i	numeric	231 unique values 0 missing
ATS6e	numeric	278 unique values 0 missing
Eig15_EA.bo.	numeric	230 unique values 0 missing
SpMin8_Bh.e.	numeric	166 unique values 0 missing
ATS5v	numeric	283 unique values 0 missing
GGI4	numeric	181 unique values 0 missing
Eig09_AEA.dm.	numeric	246 unique values 0 missing
P_VSA_i_3	numeric	213 unique values 0 missing
X0	numeric	177 unique values 0 missing
ON1	numeric	186 unique values 0 missing
Sv	numeric	263 unique values 0 missing
Eig13_AEA.ri.	numeric	238 unique values 0 missing
Eig07_AEA.ri.	numeric	221 unique values 0 missing
Eig13_EA.ri.	numeric	236 unique values 0 missing
Sp	numeric	258 unique values 0 missing
Eta_L	numeric	308 unique values 0 missing
ATSC8s	numeric	332 unique values 0 missing
TIC3	numeric	292 unique values 0 missing
P_VSA_v_2	numeric	140 unique values 0 missing
Eig08_AEA.dm.	numeric	254 unique values 0 missing
SpMin4_Bh.m.	numeric	173 unique values 0 missing
ATS6p	numeric	279 unique values 0 missing
ATS8e	numeric	289 unique values 0 missing
ATSC1m	numeric	276 unique values 0 missing
Eig10_AEA.dm.	numeric	243 unique values 0 missing
ATSC7m	numeric	332 unique values 0 missing
SpMax8_Bh.e.	numeric	191 unique values 0 missing
ATSC2m	numeric	288 unique values 0 missing
UNIP	numeric	158 unique values 0 missing
GGI10	numeric	117 unique values 0 missing
ATSC6m	numeric	332 unique values 0 missing
ATS8i	numeric	288 unique values 0 missing
ATSC7v	numeric	331 unique values 0 missing
SpMin3_Bh.s.	numeric	153 unique values 0 missing
SpMin8_Bh.m.	numeric	161 unique values 0 missing
AMR	numeric	289 unique values 0 missing
Eig15_AEA.ri.	numeric	251 unique values 0 missing
Eig06_AEA.dm.	numeric	238 unique values 0 missing
P_VSA_LogP_5	numeric	153 unique values 0 missing
X0sol	numeric	198 unique values 0 missing
ATS1e	numeric	226 unique values 0 missing
SM08_AEA.bo.	numeric	246 unique values 0 missing
ATSC5e	numeric	252 unique values 0 missing
CATS2D_07_AL	numeric	16 unique values 0 missing
Eig03_AEA.ri.	numeric	200 unique values 0 missing
ATS5p	numeric	283 unique values 0 missing
Eta_epsi	numeric	239 unique values 0 missing
CSI	numeric	235 unique values 0 missing
Eig03_EA	numeric	162 unique values 0 missing
SM11_AEA.bo.	numeric	162 unique values 0 missing
LLS_01	numeric	5 unique values 0 missing
ATS4m	numeric	282 unique values 0 missing
ATS5e	numeric	284 unique values 0 missing
SpMin6_Bh.m.	numeric	192 unique values 0 missing
DBI	numeric	53 unique values 0 missing
SpMaxA_AEA.dm.	numeric	90 unique values 0 missing
ATSC8m	numeric	333 unique values 0 missing
MATS3m	numeric	187 unique values 0 missing
Eig12_AEA.dm.	numeric	207 unique values 0 missing
SM04_AEA.ed.	numeric	231 unique values 0 missing
ATS5i	numeric	269 unique values 0 missing
RDCHI	numeric	254 unique values 0 missing
P_VSA_e_1	numeric	34 unique values 0 missing
P_VSA_m_1	numeric	34 unique values 0 missing
P_VSA_s_2	numeric	50 unique values 0 missing
P_VSA_v_1	numeric	34 unique values 0 missing
ATS4e	numeric	256 unique values 0 missing
ATS2e	numeric	241 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

351

Number of instances (rows) of the dataset.

NumberOfFeatures

135

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

134

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal 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.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Dimensionality

0.38

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

11.88

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

3.92

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.97

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

54.33

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

1.87

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.45

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.73

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

MaxKurtosisOfNumericAtts

111.36

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

1303.89

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.

Quartile3KurtosisOfNumericAtts

73.69

Third quartile of kurtosis 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

99.26

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

39.94

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.84

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.74

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

10.18

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.02

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

7.89

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

2739.98

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

1.43

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

26.11

Third quartile of 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

1.66

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

36.17

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

62.47

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.27

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.16

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.26

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

Show all 62 properties