{ "data_id": "35719", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2283", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2283", "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: CHEMBL2283 (TID: 12877), and it has 33 rows and 61 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": "2016-07-15 18:48:08", "update_comment": null, "last_update": "2016-07-15 18:48:08", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/3565928\/data_52163.arff", "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 2, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2283", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL2283 (TID: 12877), and it has 33 rows and 61 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": 33, "NumberOfFeatures": 63, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 62, "NumberOfSymbolicFeatures": 1, "ClassEntropy": null, "MeanNoiseToSignalRatio": null, "Quartile2AttributeEntropy": null, "Dimensionality": 1.9090909090909092, "MeanNominalAttDistinctValues": null, "Quartile2KurtosisOfNumericAtts": -0.1362705947348095, "EquivalentNumberOfAtts": null, "MeanSkewnessOfNumericAtts": 1.0351238751088532, "Quartile2MeansOfNumericAtts": 3.3341212121212123, "MajorityClassPercentage": null, "MeanStdDevOfNumericAtts": 5.167004826595475, "Quartile2MutualInformation": null, "MajorityClassSize": null, "MinAttributeEntropy": null, "Quartile2SkewnessOfNumericAtts": 0.8787229167064353, "MaxAttributeEntropy": null, "MinKurtosisOfNumericAtts": -1.6968644804166524, "PercentageOfBinaryFeatures": 0, "Quartile2StdDevOfNumericAtts": 1.0791894312555996, "MaxKurtosisOfNumericAtts": 12.95214220359759, "MinMeansOfNumericAtts": 0.007424242424242455, "PercentageOfInstancesWithMissingValues": 0, "Quartile3AttributeEntropy": null, "MaxMeansOfNumericAtts": 202.2921212121212, "MinMutualInformation": null, "PercentageOfMissingValues": 0, "Quartile3KurtosisOfNumericAtts": 1.336680507117494, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfNumericFeatures": 98.4126984126984, "Quartile3MeansOfNumericAtts": 7.0062575757575765, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -0.7282067753571371, "PercentageOfSymbolicFeatures": 1.5873015873015872, "Quartile3MutualInformation": null, "MaxSkewnessOfNumericAtts": 3.267506396339817, "MinStdDevOfNumericAtts": 0.011920189138218783, "Quartile1AttributeEntropy": null, "Quartile3SkewnessOfNumericAtts": 1.4752595360199148, "MaxStdDevOfNumericAtts": 75.16532538379074, "MinorityClassPercentage": null, "Quartile1KurtosisOfNumericAtts": -0.7195589708667407, "Quartile3StdDevOfNumericAtts": 2.7385678356594534, "MeanAttributeEntropy": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": 2.0917045454545455, "StdvNominalAttDistinctValues": null, "MeanKurtosisOfNumericAtts": 0.7224368515933492, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null, "MeanMeansOfNumericAtts": 13.978555718475073, "Quartile1SkewnessOfNumericAtts": 0.6848484200886172, "AutoCorrelation": 0.0803124999999999, "MeanMutualInformation": null, "Quartile1StdDevOfNumericAtts": 0.412082205799281 }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" }, { "tag": "study_13", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "62", "type": "numeric", "distinct": "32", "missing": "0", "target": "1", "min": "5", "max": "10", "mean": "7", "stdev": "1" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "33", "missing": "0", "identifier": "1", "distr": [] }, { "name": "VvdwZAZ", "index": "1", "type": "numeric", "distinct": "28", "missing": "0", "min": "128", "max": "385", "mean": "202", "stdev": "73" }, { "name": "CATS2D_02_AL", "index": "2", "type": "numeric", "distinct": "6", "missing": "0", "min": "0", "max": "6", "mean": "2", "stdev": "2" }, { "name": "CATS2D_04_AL", "index": "3", "type": "numeric", "distinct": "11", "missing": "0", "min": "2", "max": "19", "mean": "7", "stdev": "5" }, { "name": "CATS2D_05_LL", "index": "4", "type": "numeric", "distinct": "4", "missing": "0", "min": "0", "max": "6", "mean": "1", "stdev": "2" }, { "name": "CATS2D_06_LL", "index": "5", "type": "numeric", "distinct": "6", "missing": "0", "min": "0", "max": "12", "mean": "2", "stdev": "3" }, { "name": "JGI4", "index": "6", "type": "numeric", "distinct": "18", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "RBN", "index": "7", "type": "numeric", "distinct": "8", "missing": "0", "min": "1", "max": "10", "mean": "3", "stdev": "3" }, { "name": "S3K", "index": "8", "type": "numeric", "distinct": "27", "missing": "0", "min": "2", "max": "7", "mean": "3", "stdev": "2" }, { "name": "SpMAD_EA.bo.", "index": "9", "type": "numeric", "distinct": "23", "missing": "0", "min": "2", "max": "2", "mean": "2", "stdev": "0" }, { "name": "ATS4m", "index": "10", "type": "numeric", "distinct": "30", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "Eig04_AEA.dm.", "index": "11", "type": "numeric", "distinct": "24", "missing": "0", "min": "1", "max": "4", "mean": "2", "stdev": "1" }, { "name": "Eig04_AEA.ed.", "index": "12", "type": "numeric", "distinct": "20", "missing": "0", "min": "3", "max": "6", "mean": "4", "stdev": "1" }, { "name": "Eig04_AEA.ri.", "index": "13", "type": "numeric", "distinct": "23", "missing": "0", "min": "2", "max": "4", "mean": "3", "stdev": "1" }, { "name": "Eig04_EA", "index": "14", "type": "numeric", "distinct": "19", "missing": "0", "min": "1", "max": "3", "mean": "2", "stdev": "1" }, { "name": "Eig04_EA.bo.", "index": "15", "type": "numeric", "distinct": "19", "missing": "0", "min": "2", "max": "4", "mean": "2", "stdev": "1" }, { "name": "Eig04_EA.ed.", "index": "16", "type": "numeric", "distinct": "20", "missing": "0", "min": "2", "max": "9", "mean": "4", "stdev": "2" }, { "name": "Eig04_EA.ri.", "index": "17", "type": "numeric", "distinct": "23", "missing": "0", "min": "1", "max": "3", "mean": "2", "stdev": "1" }, { "name": "Eig06_EA.ri.", "index": "18", "type": "numeric", "distinct": "27", "missing": "0", "min": "-1", "max": "2", "mean": "0", "stdev": "1" }, { "name": "Eta_alpha", "index": "19", "type": "numeric", "distinct": "26", "missing": "0", "min": "5", "max": "14", "mean": "8", "stdev": "3" }, { "name": "Eta_C", "index": "20", "type": "numeric", "distinct": "31", "missing": "0", "min": "4", "max": "33", "mean": "11", "stdev": "6" }, { "name": "SM09_EA", "index": "21", "type": "numeric", "distinct": "20", "missing": "0", "min": "11", "max": "12", "mean": "11", "stdev": "0" }, { "name": "SM11_EA", "index": "22", "type": "numeric", "distinct": "20", "missing": "0", "min": "13", "max": "14", "mean": "13", "stdev": "0" }, { "name": "SM12_AEA.bo.", "index": "23", "type": "numeric", "distinct": "19", "missing": "0", "min": "1", "max": "3", "mean": "2", "stdev": "1" }, { "name": "SM12_EA", "index": "24", "type": "numeric", "distinct": "21", "missing": "0", "min": "14", "max": "16", "mean": "15", "stdev": "0" }, { "name": "SM13_AEA.dm.", "index": "25", "type": "numeric", "distinct": "20", "missing": "0", "min": "2", "max": "9", "mean": "4", "stdev": "2" }, { "name": "SM14_AEA.ri.", "index": "26", "type": "numeric", "distinct": "19", "missing": "0", "min": "2", "max": "4", "mean": "2", "stdev": "1" }, { "name": "SpMax4_Bh.m.", "index": "27", "type": "numeric", "distinct": "21", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "SpMax5_Bh.m.", "index": "28", "type": "numeric", "distinct": "31", "missing": "0", "min": "2", "max": "4", "mean": "3", "stdev": "0" }, { "name": "X0sol", "index": "29", "type": "numeric", "distinct": "21", "missing": "0", "min": "8", "max": "23", "mean": "13", "stdev": "4" }, { "name": "X0v", "index": "30", "type": "numeric", "distinct": "28", "missing": "0", "min": "6", "max": "18", "mean": "10", "stdev": "3" }, { "name": "X1sol", "index": "31", "type": "numeric", "distinct": "21", "missing": "0", "min": "6", "max": "16", "mean": "9", "stdev": "3" }, { "name": "X1v", "index": "32", "type": "numeric", "distinct": "28", "missing": "0", "min": "4", "max": "12", "mean": "7", "stdev": "2" }, { "name": "X2sol", "index": "33", "type": "numeric", "distinct": "24", "missing": "0", "min": "6", "max": "17", "mean": "9", "stdev": "3" }, { "name": "X3sol", "index": "34", "type": "numeric", "distinct": "24", "missing": "0", "min": "4", "max": "12", "mean": "6", "stdev": "3" }, { "name": "X3v", "index": "35", "type": "numeric", "distinct": "30", "missing": "0", "min": "2", "max": "7", "mean": "3", "stdev": "2" }, { "name": "X4sol", "index": "36", "type": "numeric", "distinct": "24", "missing": "0", "min": "3", "max": "10", "mean": "5", "stdev": "2" }, { "name": "X4v", "index": "37", "type": "numeric", "distinct": "30", "missing": "0", "min": "1", "max": "5", "mean": "2", "stdev": "1" }, { "name": "XMOD", "index": "38", "type": "numeric", "distinct": "28", "missing": "0", "min": "38", "max": "107", "mean": "61", "stdev": "20" }, { "name": "ZM2Mad", "index": "39", "type": "numeric", "distinct": "28", "missing": "0", "min": "96", "max": "267", "mean": "159", "stdev": "58" }, { "name": "Eig02_AEA.dm.", "index": "40", "type": "numeric", "distinct": "30", "missing": "0", "min": "2", "max": "5", "mean": "3", "stdev": "1" }, { "name": "X5sol", "index": "41", "type": "numeric", "distinct": "24", "missing": "0", "min": "2", "max": "8", "mean": "4", "stdev": "2" }, { "name": "ATS3p", "index": "42", "type": "numeric", "distinct": "27", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "ATS3v", "index": "43", "type": "numeric", "distinct": "28", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "ATSC7e", "index": "44", "type": "numeric", "distinct": "30", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "Uindex", "index": "45", "type": "numeric", "distinct": "21", "missing": "0", "min": "17", "max": "70", "mean": "30", "stdev": "14" }, { "name": "AMW", "index": "46", "type": "numeric", "distinct": "28", "missing": "0", "min": "7", "max": "14", "mean": "10", "stdev": "2" }, { "name": "IC2", "index": "47", "type": "numeric", "distinct": "27", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "Eig04_AEA.bo.", "index": "48", "type": "numeric", "distinct": "22", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "1" }, { "name": "Eig07_EA.ri.", "index": "49", "type": "numeric", "distinct": "19", "missing": "0", "min": "-1", "max": "2", "mean": "0", "stdev": "1" }, { "name": "SpMax7_Bh.m.", "index": "50", "type": "numeric", "distinct": "21", "missing": "0", "min": "1", "max": "3", "mean": "2", "stdev": "1" }, { "name": "Eig01_EA", "index": "51", "type": "numeric", "distinct": "15", "missing": "0", "min": "3", "max": "3", "mean": "3", "stdev": "0" }, { "name": "SM09_AEA.bo.", "index": "52", "type": "numeric", "distinct": "15", "missing": "0", "min": "3", "max": "3", "mean": "3", "stdev": "0" }, { "name": "SpDiam_EA", "index": "53", "type": "numeric", "distinct": "15", "missing": "0", "min": "5", "max": "5", "mean": "5", "stdev": "0" }, { "name": "SpMax_EA", "index": "54", "type": "numeric", "distinct": "15", "missing": "0", "min": "3", "max": "3", "mean": "3", "stdev": "0" }, { "name": "ATSC3v", "index": "55", "type": "numeric", "distinct": "28", "missing": "0", "min": "2", "max": "20", "mean": "5", "stdev": "3" }, { "name": "Mv", "index": "56", "type": "numeric", "distinct": "27", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "ATS1v", "index": "57", "type": "numeric", "distinct": "28", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "MATS1m", "index": "58", "type": "numeric", "distinct": "27", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "CATS2D_07_LL", "index": "59", "type": "numeric", "distinct": "5", "missing": "0", "min": "0", "max": "14", "mean": "1", "stdev": "3" }, { "name": "P_VSA_i_3", "index": "60", "type": "numeric", "distinct": "23", "missing": "0", "min": "91", "max": "387", "mean": "169", "stdev": "75" }, { "name": "PHI", "index": "61", "type": "numeric", "distinct": "26", "missing": "0", "min": "2", "max": "8", "mean": "3", "stdev": "2" } ], "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 }