{ "data_id": "40349", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2000", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2000", "version": 12, "version_label": null, "description": "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL2000 (TID: 23), and it has 198 rows and 67 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.", "format": "ARFF", "uploader": "Noureddin Sadawi", "uploader_id": 62, "visibility": "public", "creator": "\"Dr Jeremy Besnard, Dr Ivan Olier, Dr Noureddin Sadawi, Dr Larisa Soldatova, Dr Crina Grosan, Prof Ross King, Dr Richard Bickerton, Prof Andrew Hopkins and Dr Willem van Hoorn\"", "contributor": null, "date": "2016-07-16 11:09:15", "update_comment": null, "last_update": "2016-07-16 11:09:15", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/3694006\/data_53226.arff", "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 2, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2000", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL2000 (TID: 23), and it has 198 rows and 67 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. " ], "weight": 5 }, "qualities": { "NumberOfInstances": 198, "NumberOfFeatures": 69, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 68, "NumberOfSymbolicFeatures": 1, "ClassEntropy": null, "MeanNoiseToSignalRatio": null, "Quartile2AttributeEntropy": null, "Dimensionality": 0.3484848484848485, "MeanNominalAttDistinctValues": null, "Quartile2KurtosisOfNumericAtts": 0.8379452317826241, "EquivalentNumberOfAtts": null, "MeanSkewnessOfNumericAtts": 0.2820020932890469, "Quartile2MeansOfNumericAtts": 3.508676767676768, "MajorityClassPercentage": null, "MeanStdDevOfNumericAtts": 19.24607647800118, "Quartile2MutualInformation": null, "MajorityClassSize": null, "MinAttributeEntropy": null, "Quartile2SkewnessOfNumericAtts": -0.042924204401953325, "MaxAttributeEntropy": null, "MinKurtosisOfNumericAtts": -1.2371264152128532, "PercentageOfBinaryFeatures": 0, "Quartile2StdDevOfNumericAtts": 1.0026910467923016, "MaxKurtosisOfNumericAtts": 7.0075298347139245, "MinMeansOfNumericAtts": 0.11006565656565657, "PercentageOfInstancesWithMissingValues": 0, "Quartile3AttributeEntropy": null, "MaxMeansOfNumericAtts": 655.5018737373737, "MinMutualInformation": null, "PercentageOfMissingValues": 0, "Quartile3KurtosisOfNumericAtts": 2.2139871322494336, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfNumericFeatures": 98.55072463768117, "Quartile3MeansOfNumericAtts": 5.497522727272727, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -1.6631855297065394, "PercentageOfSymbolicFeatures": 1.4492753623188406, "Quartile3MutualInformation": null, "MaxSkewnessOfNumericAtts": 2.708526800916947, "MinStdDevOfNumericAtts": 0.04405408227162562, "Quartile1AttributeEntropy": null, "Quartile3SkewnessOfNumericAtts": 0.9177586773005487, "MaxStdDevOfNumericAtts": 423.1737652934173, "MinorityClassPercentage": null, "Quartile1KurtosisOfNumericAtts": 0.03195320517995148, "Quartile3StdDevOfNumericAtts": 2.7570480820386174, "MeanAttributeEntropy": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": 1.8821287878787878, "StdvNominalAttDistinctValues": null, "MeanKurtosisOfNumericAtts": 1.3710434228833412, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null, "MeanMeansOfNumericAtts": 27.07821256684492, "Quartile1SkewnessOfNumericAtts": -0.6622731621746467, "AutoCorrelation": 0.049842639593909006, "MeanMutualInformation": null, "Quartile1StdDevOfNumericAtts": 0.6055383759456522 }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" }, { "tag": "study_13", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "68", "type": "numeric", "distinct": "157", "missing": "0", "target": "1", "min": "4", "max": "10", "mean": "6", "stdev": "1" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "198", "missing": "0", "identifier": "1", "distr": [] }, { "name": "CATS2D_09_DL", "index": "1", "type": "numeric", "distinct": "32", "missing": "0", "min": "0", "max": "61", "mean": "7", "stdev": "12" }, { "name": "Eig08_AEA.bo.", "index": "2", "type": "numeric", "distinct": "149", "missing": "0", "min": "1", "max": "4", "mean": "3", "stdev": "1" }, { "name": "Eig07_EA.bo.", "index": "3", "type": "numeric", "distinct": "148", "missing": "0", "min": "-1", "max": "3", "mean": "2", "stdev": "1" }, { "name": "Eta_FL", "index": "4", "type": "numeric", "distinct": "172", "missing": "0", "min": "3", "max": "29", "mean": "10", "stdev": "6" }, { "name": "IC4", "index": "5", "type": "numeric", "distinct": "169", "missing": "0", "min": "4", "max": "7", "mean": "5", "stdev": "1" }, { "name": "Eig08_EA.bo.", "index": "6", "type": "numeric", "distinct": "150", "missing": "0", "min": "-1", "max": "3", "mean": "2", "stdev": "1" }, { "name": "Eig12_EA.bo.", "index": "7", "type": "numeric", "distinct": "151", "missing": "0", "min": "-3", "max": "3", "mean": "1", "stdev": "1" }, { "name": "Eig13_EA.bo.", "index": "8", "type": "numeric", "distinct": "152", "missing": "0", "min": "-3", "max": "3", "mean": "1", "stdev": "1" }, { "name": "Eig07_AEA.bo.", "index": "9", "type": "numeric", "distinct": "149", "missing": "0", "min": "1", "max": "4", "mean": "3", "stdev": "0" }, { "name": "Eig08_AEA.ri.", "index": "10", "type": "numeric", "distinct": "158", "missing": "0", "min": "0", "max": "4", "mean": "3", "stdev": "1" }, { "name": "Eta_beta", "index": "11", "type": "numeric", "distinct": "116", "missing": "0", "min": "19", "max": "152", "mean": "53", "stdev": "30" }, { "name": "Eig08_EA", "index": "12", "type": "numeric", "distinct": "154", "missing": "0", "min": "-1", "max": "3", "mean": "2", "stdev": "1" }, { "name": "SM02_AEA.dm.", "index": "13", "type": "numeric", "distinct": "154", "missing": "0", "min": "-1", "max": "3", "mean": "2", "stdev": "1" }, { "name": "Eig13_EA.ri.", "index": "14", "type": "numeric", "distinct": "155", "missing": "0", "min": "-2", "max": "3", "mean": "1", "stdev": "1" }, { "name": "IC5", "index": "15", "type": "numeric", "distinct": "168", "missing": "0", "min": "4", "max": "7", "mean": "6", "stdev": "1" }, { "name": "Eig13_AEA.ri.", "index": "16", "type": "numeric", "distinct": "153", "missing": "0", "min": "-1", "max": "4", "mean": "2", "stdev": "1" }, { "name": "Eig13_AEA.bo.", "index": "17", "type": "numeric", "distinct": "143", "missing": "0", "min": "-1", "max": "4", "mean": "2", "stdev": "1" }, { "name": "GGI7", "index": "18", "type": "numeric", "distinct": "160", "missing": "0", "min": "0", "max": "5", "mean": "1", "stdev": "1" }, { "name": "Eta_F", "index": "19", "type": "numeric", "distinct": "197", "missing": "0", "min": "11", "max": "280", "mean": "60", "stdev": "62" }, { "name": "GGI4", "index": "20", "type": "numeric", "distinct": "142", "missing": "0", "min": "1", "max": "10", "mean": "3", "stdev": "2" }, { "name": "SpMaxA_AEA.dm.", "index": "21", "type": "numeric", "distinct": "86", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "SpMax7_Bh.s.", "index": "22", "type": "numeric", "distinct": "106", "missing": "0", "min": "3", "max": "7", "mean": "5", "stdev": "1" }, { "name": "Eig09_AEA.bo.", "index": "23", "type": "numeric", "distinct": "152", "missing": "0", "min": "0", "max": "4", "mean": "3", "stdev": "1" }, { "name": "Eig10_EA", "index": "24", "type": "numeric", "distinct": "141", "missing": "0", "min": "-1", "max": "3", "mean": "1", "stdev": "1" }, { "name": "SM04_AEA.dm.", "index": "25", "type": "numeric", "distinct": "141", "missing": "0", "min": "-1", "max": "3", "mean": "1", "stdev": "1" }, { "name": "Eig08_EA.ri.", "index": "26", "type": "numeric", "distinct": "155", "missing": "0", "min": "-1", "max": "3", "mean": "2", "stdev": "1" }, { "name": "Eig11_AEA.ed.", "index": "27", "type": "numeric", "distinct": "134", "missing": "0", "min": "1", "max": "6", "mean": "4", "stdev": "1" }, { "name": "Eig11_EA.ed.", "index": "28", "type": "numeric", "distinct": "139", "missing": "0", "min": "-4", "max": "9", "mean": "3", "stdev": "3" }, { "name": "SM06_AEA.ri.", "index": "29", "type": "numeric", "distinct": "139", "missing": "0", "min": "-4", "max": "9", "mean": "3", "stdev": "3" }, { "name": "CATS2D_07_DL", "index": "30", "type": "numeric", "distinct": "28", "missing": "0", "min": "0", "max": "38", "mean": "7", "stdev": "8" }, { "name": "Eig12_EA.ed.", "index": "31", "type": "numeric", "distinct": "144", "missing": "0", "min": "-5", "max": "8", "mean": "3", "stdev": "3" }, { "name": "SM07_AEA.ri.", "index": "32", "type": "numeric", "distinct": "144", "missing": "0", "min": "-5", "max": "8", "mean": "3", "stdev": "3" }, { "name": "Eig10_AEA.ed.", "index": "33", "type": "numeric", "distinct": "141", "missing": "0", "min": "2", "max": "6", "mean": "4", "stdev": "1" }, { "name": "Eig08_AEA.dm.", "index": "34", "type": "numeric", "distinct": "162", "missing": "0", "min": "0", "max": "4", "mean": "2", "stdev": "1" }, { "name": "D.Dtr06", "index": "35", "type": "numeric", "distinct": "168", "missing": "0", "min": "0", "max": "1905", "mean": "384", "stdev": "293" }, { "name": "nCsp2", "index": "36", "type": "numeric", "distinct": "32", "missing": "0", "min": "2", "max": "48", "mean": "20", "stdev": "8" }, { "name": "SpMax8_Bh.s.", "index": "37", "type": "numeric", "distinct": "133", "missing": "0", "min": "2", "max": "7", "mean": "5", "stdev": "1" }, { "name": "nCar", "index": "38", "type": "numeric", "distinct": "21", "missing": "0", "min": "0", "max": "30", "mean": "15", "stdev": "6" }, { "name": "GGI10", "index": "39", "type": "numeric", "distinct": "131", "missing": "0", "min": "0", "max": "3", "mean": "1", "stdev": "1" }, { "name": "X5", "index": "40", "type": "numeric", "distinct": "164", "missing": "0", "min": "3", "max": "31", "mean": "10", "stdev": "6" }, { "name": "DLS_cons", "index": "41", "type": "numeric", "distinct": "49", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Eig07_EA", "index": "42", "type": "numeric", "distinct": "148", "missing": "0", "min": "0", "max": "3", "mean": "2", "stdev": "1" }, { "name": "SM15_AEA.bo.", "index": "43", "type": "numeric", "distinct": "148", "missing": "0", "min": "0", "max": "3", "mean": "2", "stdev": "1" }, { "name": "Eig05_AEA.bo.", "index": "44", "type": "numeric", "distinct": "157", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "Eig10_AEA.ri.", "index": "45", "type": "numeric", "distinct": "153", "missing": "0", "min": "0", "max": "4", "mean": "2", "stdev": "1" }, { "name": "nAB", "index": "46", "type": "numeric", "distinct": "18", "missing": "0", "min": "0", "max": "32", "mean": "16", "stdev": "7" }, { "name": "ZM2Kup", "index": "47", "type": "numeric", "distinct": "176", "missing": "0", "min": "170", "max": "2031", "mean": "656", "stdev": "423" }, { "name": "ATS1s", "index": "48", "type": "numeric", "distinct": "160", "missing": "0", "min": "4", "max": "7", "mean": "5", "stdev": "1" }, { "name": "SpMax3_Bh.v.", "index": "49", "type": "numeric", "distinct": "133", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "Eig10_EA.ed.", "index": "50", "type": "numeric", "distinct": "155", "missing": "0", "min": "-3", "max": "9", "mean": "4", "stdev": "3" }, { "name": "SM05_AEA.ri.", "index": "51", "type": "numeric", "distinct": "155", "missing": "0", "min": "-3", "max": "9", "mean": "4", "stdev": "3" }, { "name": "P_VSA_p_2", "index": "52", "type": "numeric", "distinct": "117", "missing": "0", "min": "44", "max": "1287", "mean": "293", "stdev": "300" }, { "name": "Eig06_EA.bo.", "index": "53", "type": "numeric", "distinct": "144", "missing": "0", "min": "1", "max": "3", "mean": "3", "stdev": "1" }, { "name": "SpMin3_Bh.e.", "index": "54", "type": "numeric", "distinct": "129", "missing": "0", "min": "1", "max": "2", "mean": "2", "stdev": "0" }, { "name": "SpMin3_Bh.i.", "index": "55", "type": "numeric", "distinct": "133", "missing": "0", "min": "1", "max": "2", "mean": "2", "stdev": "0" }, { "name": "Eig09_AEA.ed.", "index": "56", "type": "numeric", "distinct": "140", "missing": "0", "min": "2", "max": "6", "mean": "4", "stdev": "1" }, { "name": "SM03_EA.ri.", "index": "57", "type": "numeric", "distinct": "139", "missing": "0", "min": "3", "max": "6", "mean": "4", "stdev": "1" }, { "name": "Eig10_EA.ri.", "index": "58", "type": "numeric", "distinct": "157", "missing": "0", "min": "-1", "max": "3", "mean": "1", "stdev": "1" }, { "name": "piPC01", "index": "59", "type": "numeric", "distinct": "91", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "SCBO", "index": "60", "type": "numeric", "distinct": "91", "missing": "0", "min": "21", "max": "189", "mean": "61", "stdev": "38" }, { "name": "SpAD_EA.bo.", "index": "61", "type": "numeric", "distinct": "179", "missing": "0", "min": "30", "max": "272", "mean": "89", "stdev": "54" }, { "name": "SM03_AEA.bo.", "index": "62", "type": "numeric", "distinct": "141", "missing": "0", "min": "5", "max": "8", "mean": "6", "stdev": "0" }, { "name": "Eig08_EA.ed.", "index": "63", "type": "numeric", "distinct": "162", "missing": "0", "min": "-2", "max": "9", "mean": "5", "stdev": "2" }, { "name": "SM03_AEA.ri.", "index": "64", "type": "numeric", "distinct": "162", "missing": "0", "min": "-2", "max": "9", "mean": "5", "stdev": "2" }, { "name": "piPC02", "index": "65", "type": "numeric", "distinct": "135", "missing": "0", "min": "4", "max": "6", "mean": "5", "stdev": "0" }, { "name": "SM02_EA.bo.", "index": "66", "type": "numeric", "distinct": "135", "missing": "0", "min": "4", "max": "6", "mean": "5", "stdev": "0" }, { "name": "Eig12_EA", "index": "67", "type": "numeric", "distinct": "133", "missing": "0", "min": "-2", "max": "3", "mean": "1", "stdev": "1" } ], "nr_of_issues": 0, "nr_of_downvotes": 0, "nr_of_likes": 0, "nr_of_downloads": 0, "total_downloads": 0, "reach": 0, "reuse": 0, "impact_of_reuse": 0, "reach_of_reuse": 0, "impact": 0 }