{ "data_id": "37664", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3503", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3503", "version": 11, "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: CHEMBL3503 (TID: 12546), and it has 56 rows and 64 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 01:26:33", "update_comment": null, "last_update": "2016-07-16 01:26:33", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/3619155\/data_52620.arff", "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 2, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3503", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3503 (TID: 12546), and it has 56 rows and 64 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": 56, "NumberOfFeatures": 66, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 65, "NumberOfSymbolicFeatures": 1, "ClassEntropy": null, "MeanNoiseToSignalRatio": null, "Quartile2AttributeEntropy": null, "Dimensionality": 1.1785714285714286, "MeanNominalAttDistinctValues": null, "Quartile2KurtosisOfNumericAtts": -0.45361659497530304, "EquivalentNumberOfAtts": null, "MeanSkewnessOfNumericAtts": 0.13475851298228025, "Quartile2MeansOfNumericAtts": 2.5041964285714284, "MajorityClassPercentage": null, "MeanStdDevOfNumericAtts": 1.9164037473684468, "Quartile2MutualInformation": null, "MajorityClassSize": null, "MinAttributeEntropy": null, "Quartile2SkewnessOfNumericAtts": 0.0740941952630533, "MaxAttributeEntropy": null, "MinKurtosisOfNumericAtts": -1.4522274675236804, "PercentageOfBinaryFeatures": 0, "Quartile2StdDevOfNumericAtts": 0.6044509959405366, "MaxKurtosisOfNumericAtts": 3.4263553402529965, "MinMeansOfNumericAtts": -3.1184821428571428, "PercentageOfInstancesWithMissingValues": 0, "Quartile3AttributeEntropy": null, "MaxMeansOfNumericAtts": 221.755, "MinMutualInformation": null, "PercentageOfMissingValues": 0, "Quartile3KurtosisOfNumericAtts": -0.22210575390478327, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfNumericFeatures": 98.48484848484848, "Quartile3MeansOfNumericAtts": 3.7119107142857146, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -1.2821586071757183, "PercentageOfSymbolicFeatures": 1.5151515151515151, "Quartile3MutualInformation": null, "MaxSkewnessOfNumericAtts": 1.4300935680073048, "MinStdDevOfNumericAtts": 0.12397041828754797, "Quartile1AttributeEntropy": null, "Quartile3SkewnessOfNumericAtts": 0.5313034084940698, "MaxStdDevOfNumericAtts": 54.601703170239205, "MinorityClassPercentage": null, "Quartile1KurtosisOfNumericAtts": -0.8161295817370804, "Quartile3StdDevOfNumericAtts": 1.8130014558967735, "MeanAttributeEntropy": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": -0.07591964285714285, "StdvNominalAttDistinctValues": null, "MeanKurtosisOfNumericAtts": -0.3073335419607437, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null, "MeanMeansOfNumericAtts": 6.419520329670331, "Quartile1SkewnessOfNumericAtts": -0.2577130244459467, "AutoCorrelation": -0.43738181818181787, "MeanMutualInformation": null, "Quartile1StdDevOfNumericAtts": 0.3569790183882679 }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" }, { "tag": "study_13", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "65", "type": "numeric", "distinct": "43", "missing": "0", "target": "1", "min": "3", "max": "10", "mean": "5", "stdev": "2" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "56", "missing": "0", "identifier": "1", "distr": [] }, { "name": "GATS3e", "index": "1", "type": "numeric", "distinct": "51", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "ATSC8p", "index": "2", "type": "numeric", "distinct": "51", "missing": "0", "min": "0", "max": "10", "mean": "2", "stdev": "2" }, { "name": "Eig13_AEA.dm.", "index": "3", "type": "numeric", "distinct": "39", "missing": "0", "min": "-2", "max": "1", "mean": "-1", "stdev": "1" }, { "name": "Chi0_EA.dm.", "index": "4", "type": "numeric", "distinct": "46", "missing": "0", "min": "7", "max": "24", "mean": "14", "stdev": "4" }, { "name": "Eig12_EA.bo.", "index": "5", "type": "numeric", "distinct": "40", "missing": "0", "min": "-3", "max": "1", "mean": "-1", "stdev": "1" }, { "name": "ATS1p", "index": "6", "type": "numeric", "distinct": "49", "missing": "0", "min": "2", "max": "3", "mean": "3", "stdev": "0" }, { "name": "Sp", "index": "7", "type": "numeric", "distinct": "49", "missing": "0", "min": "10", "max": "30", "mean": "20", "stdev": "5" }, { "name": "SpMax6_Bh.m.", "index": "8", "type": "numeric", "distinct": "54", "missing": "0", "min": "2", "max": "3", "mean": "3", "stdev": "0" }, { "name": "Sv", "index": "9", "type": "numeric", "distinct": "50", "missing": "0", "min": "11", "max": "29", "mean": "19", "stdev": "5" }, { "name": "X0", "index": "10", "type": "numeric", "distinct": "36", "missing": "0", "min": "8", "max": "20", "mean": "13", "stdev": "3" }, { "name": "X0sol", "index": "11", "type": "numeric", "distinct": "44", "missing": "0", "min": "8", "max": "21", "mean": "14", "stdev": "3" }, { "name": "X0v", "index": "12", "type": "numeric", "distinct": "51", "missing": "0", "min": "5", "max": "16", "mean": "10", "stdev": "3" }, { "name": "X1v", "index": "13", "type": "numeric", "distinct": "53", "missing": "0", "min": "3", "max": "11", "mean": "6", "stdev": "2" }, { "name": "Eig12_AEA.dm.", "index": "14", "type": "numeric", "distinct": "45", "missing": "0", "min": "-2", "max": "1", "mean": "0", "stdev": "1" }, { "name": "VvdwZAZ", "index": "15", "type": "numeric", "distinct": "50", "missing": "0", "min": "121", "max": "327", "mean": "222", "stdev": "55" }, { "name": "Eig12_EA.ri.", "index": "16", "type": "numeric", "distinct": "41", "missing": "0", "min": "-2", "max": "0", "mean": "-1", "stdev": "1" }, { "name": "Eig13_AEA.ri.", "index": "17", "type": "numeric", "distinct": "43", "missing": "0", "min": "-1", "max": "1", "mean": "0", "stdev": "1" }, { "name": "SpMax5_Bh.m.", "index": "18", "type": "numeric", "distinct": "51", "missing": "0", "min": "2", "max": "3", "mean": "3", "stdev": "0" }, { "name": "SpMax8_Bh.p.", "index": "19", "type": "numeric", "distinct": "49", "missing": "0", "min": "1", "max": "3", "mean": "2", "stdev": "0" }, { "name": "Eig13_EA.bo.", "index": "20", "type": "numeric", "distinct": "38", "missing": "0", "min": "-3", "max": "0", "mean": "-1", "stdev": "1" }, { "name": "ATS2p", "index": "21", "type": "numeric", "distinct": "52", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "ATS3p", "index": "22", "type": "numeric", "distinct": "52", "missing": "0", "min": "2", "max": "4", "mean": "3", "stdev": "0" }, { "name": "ATS3v", "index": "23", "type": "numeric", "distinct": "53", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "ATS4v", "index": "24", "type": "numeric", "distinct": "52", "missing": "0", "min": "2", "max": "4", "mean": "3", "stdev": "0" }, { "name": "GATS5s", "index": "25", "type": "numeric", "distinct": "52", "missing": "0", "min": "1", "max": "2", "mean": "1", "stdev": "0" }, { "name": "Eig12_AEA.ri.", "index": "26", "type": "numeric", "distinct": "42", "missing": "0", "min": "-1", "max": "1", "mean": "0", "stdev": "1" }, { "name": "Eig13_EA.ri.", "index": "27", "type": "numeric", "distinct": "42", "missing": "0", "min": "-2", "max": "0", "mean": "-1", "stdev": "1" }, { "name": "PHI", "index": "28", "type": "numeric", "distinct": "51", "missing": "0", "min": "2", "max": "8", "mean": "4", "stdev": "2" }, { "name": "SpMax2_Bh.p.", "index": "29", "type": "numeric", "distinct": "49", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "SpMax2_Bh.v.", "index": "30", "type": "numeric", "distinct": "52", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "SpMax8_Bh.v.", "index": "31", "type": "numeric", "distinct": "54", "missing": "0", "min": "1", "max": "3", "mean": "2", "stdev": "0" }, { "name": "GATS8e", "index": "32", "type": "numeric", "distinct": "45", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "1" }, { "name": "ATS1v", "index": "33", "type": "numeric", "distinct": "50", "missing": "0", "min": "2", "max": "3", "mean": "3", "stdev": "0" }, { "name": "ATS8p", "index": "34", "type": "numeric", "distinct": "48", "missing": "0", "min": "0", "max": "4", "mean": "2", "stdev": "1" }, { "name": "ATS8v", "index": "35", "type": "numeric", "distinct": "48", "missing": "0", "min": "0", "max": "4", "mean": "2", "stdev": "1" }, { "name": "ATSC7p", "index": "36", "type": "numeric", "distinct": "51", "missing": "0", "min": "0", "max": "11", "mean": "3", "stdev": "2" }, { "name": "ON1", "index": "37", "type": "numeric", "distinct": "36", "missing": "0", "min": "2", "max": "6", "mean": "4", "stdev": "1" }, { "name": "SpMax7_Bh.e.", "index": "38", "type": "numeric", "distinct": "46", "missing": "0", "min": "2", "max": "3", "mean": "3", "stdev": "0" }, { "name": "SpMax7_Bh.p.", "index": "39", "type": "numeric", "distinct": "52", "missing": "0", "min": "1", "max": "3", "mean": "2", "stdev": "0" }, { "name": "SpMax7_Bh.v.", "index": "40", "type": "numeric", "distinct": "52", "missing": "0", "min": "1", "max": "3", "mean": "2", "stdev": "0" }, { "name": "X1Kup", "index": "41", "type": "numeric", "distinct": "53", "missing": "0", "min": "3", "max": "8", "mean": "5", "stdev": "1" }, { "name": "MATS6m", "index": "42", "type": "numeric", "distinct": "54", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "ATSC8v", "index": "43", "type": "numeric", "distinct": "51", "missing": "0", "min": "0", "max": "11", "mean": "3", "stdev": "3" }, { "name": "Chi1_EA.bo.", "index": "44", "type": "numeric", "distinct": "45", "missing": "0", "min": "4", "max": "11", "mean": "7", "stdev": "2" }, { "name": "RDCHI", "index": "45", "type": "numeric", "distinct": "43", "missing": "0", "min": "2", "max": "4", "mean": "3", "stdev": "0" }, { "name": "Eig13_EA", "index": "46", "type": "numeric", "distinct": "32", "missing": "0", "min": "-2", "max": "0", "mean": "-1", "stdev": "1" }, { "name": "SM07_AEA.dm.", "index": "47", "type": "numeric", "distinct": "32", "missing": "0", "min": "-2", "max": "0", "mean": "-1", "stdev": "1" }, { "name": "GATS8i", "index": "48", "type": "numeric", "distinct": "43", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "MATS5e", "index": "49", "type": "numeric", "distinct": "51", "missing": "0", "min": "-1", "max": "0", "mean": "0", "stdev": "0" }, { "name": "MSD", "index": "50", "type": "numeric", "distinct": "43", "missing": "0", "min": "3", "max": "7", "mean": "5", "stdev": "1" }, { "name": "Eig13_EA.ed.", "index": "51", "type": "numeric", "distinct": "35", "missing": "0", "min": "-7", "max": "1", "mean": "-3", "stdev": "2" }, { "name": "SM08_AEA.ri.", "index": "52", "type": "numeric", "distinct": "35", "missing": "0", "min": "-7", "max": "1", "mean": "-3", "stdev": "2" }, { "name": "Eig12_EA", "index": "53", "type": "numeric", "distinct": "30", "missing": "0", "min": "-2", "max": "0", "mean": "-1", "stdev": "1" }, { "name": "Eig12_EA.ed.", "index": "54", "type": "numeric", "distinct": "36", "missing": "0", "min": "-6", "max": "1", "mean": "-3", "stdev": "2" }, { "name": "SM06_AEA.dm.", "index": "55", "type": "numeric", "distinct": "30", "missing": "0", "min": "-2", "max": "0", "mean": "-1", "stdev": "1" }, { "name": "SM07_AEA.ri.", "index": "56", "type": "numeric", "distinct": "36", "missing": "0", "min": "-6", "max": "1", "mean": "-3", "stdev": "2" }, { "name": "SpMax2_Bh.e.", "index": "57", "type": "numeric", "distinct": "49", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "SpMax2_Bh.i.", "index": "58", "type": "numeric", "distinct": "52", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "ATS8m", "index": "59", "type": "numeric", "distinct": "48", "missing": "0", "min": "0", "max": "4", "mean": "2", "stdev": "1" }, { "name": "ON0", "index": "60", "type": "numeric", "distinct": "31", "missing": "0", "min": "7", "max": "16", "mean": "11", "stdev": "2" }, { "name": "SpMax4_Bh.m.", "index": "61", "type": "numeric", "distinct": "53", "missing": "0", "min": "2", "max": "4", "mean": "3", "stdev": "0" }, { "name": "SpMax5_Bh.p.", "index": "62", "type": "numeric", "distinct": "46", "missing": "0", "min": "2", "max": "3", "mean": "3", "stdev": "0" }, { "name": "SpMax6_Bh.v.", "index": "63", "type": "numeric", "distinct": "46", "missing": "0", "min": "1", "max": "3", "mean": "2", "stdev": "0" }, { "name": "SpMax7_Bh.m.", "index": "64", "type": "numeric", "distinct": "44", "missing": "0", "min": "2", "max": "3", "mean": "2", "stdev": "0" } ], "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 }