{ "data_id": "6381", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3626", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3626", "version": 1, "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: CHEMBL3626 (TID: CHEMBL3626), and it has 29 rows and 43 features (including IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings (with imputation of missing values if they exist).", "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": "2016-04-04 17:38:52", "update_comment": null, "last_update": "2016-04-04 17:38:52", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/1859506\/data_34979.arff", "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 0, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3626", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3626 (TID: CHEMBL3626), and it has 29 rows and 43 features (including IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings (with imputation of missing values if they exist). " ], "weight": 5 }, "qualities": { "NumberOfInstances": 29, "NumberOfFeatures": 45, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 44, "NumberOfSymbolicFeatures": 1, "MeanAttributeEntropy": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": 0.1379310344827586, "StdvNominalAttDistinctValues": null, "MeanKurtosisOfNumericAtts": 2.843401521985975, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null, "MeanMeansOfNumericAtts": 36.07657601880877, "Quartile1SkewnessOfNumericAtts": 0.1741526912586595, "AutoCorrelation": 0.1308214285714286, "MeanMutualInformation": null, "Quartile1StdDevOfNumericAtts": 0.008452620069819077, "ClassEntropy": null, "MeanNoiseToSignalRatio": null, "Quartile2AttributeEntropy": null, "Dimensionality": 1.5517241379310345, "MeanNominalAttDistinctValues": null, "Quartile2KurtosisOfNumericAtts": 2.4889706417492206, "EquivalentNumberOfAtts": null, "MeanSkewnessOfNumericAtts": 0.9979594127888777, "Quartile2MeansOfNumericAtts": 6.69448275862069, "MajorityClassPercentage": null, "MeanStdDevOfNumericAtts": 2.438892100757898, "Quartile2MutualInformation": null, "MajorityClassSize": null, "MinAttributeEntropy": null, "Quartile2SkewnessOfNumericAtts": 0.8849527684457029, "MaxAttributeEntropy": null, "MinKurtosisOfNumericAtts": -0.853458050650024, "PercentageOfBinaryFeatures": 0, "Quartile2StdDevOfNumericAtts": 0.867487007933027, "MaxKurtosisOfNumericAtts": 29.00000000000001, "MinMeansOfNumericAtts": 0, "PercentageOfInstancesWithMissingValues": 0, "Quartile3AttributeEntropy": null, "MaxMeansOfNumericAtts": 634.2906896551724, "MinMutualInformation": null, "PercentageOfMissingValues": 0, "Quartile3KurtosisOfNumericAtts": 3.151518098533207, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfNumericFeatures": 97.77777777777777, "Quartile3MeansOfNumericAtts": 47.439655172413794, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -1.2857786255180972, "PercentageOfSymbolicFeatures": 2.2222222222222223, "Quartile3MutualInformation": null, "MaxSkewnessOfNumericAtts": 5.3851648071344975, "MinStdDevOfNumericAtts": 0, "Quartile1AttributeEntropy": null, "Quartile3SkewnessOfNumericAtts": 1.6183828293279112, "MaxStdDevOfNumericAtts": 41.3972897604105, "MinorityClassPercentage": null, "Quartile1KurtosisOfNumericAtts": 0.5541632777816294, "Quartile3StdDevOfNumericAtts": 3.141354152621561 }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "44", "type": "numeric", "distinct": "21", "missing": "0", "target": "1", "min": "6", "max": "10", "mean": "8", "stdev": "1" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "29", "missing": "0", "identifier": "1", "distr": [] }, { "name": "AMW", "index": "1", "type": "numeric", "distinct": "26", "missing": "0", "min": "6", "max": "7", "mean": "7", "stdev": "0" }, { "name": "C.", "index": "2", "type": "numeric", "distinct": "21", "missing": "0", "min": "33", "max": "39", "mean": "36", "stdev": "1" }, { "name": "H.", "index": "3", "type": "numeric", "distinct": "16", "missing": "0", "min": "50", "max": "56", "mean": "52", "stdev": "1" }, { "name": "Me", "index": "4", "type": "numeric", "distinct": "13", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Mi", "index": "5", "type": "numeric", "distinct": "11", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Mp", "index": "6", "type": "numeric", "distinct": "18", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Mv", "index": "7", "type": "numeric", "distinct": "19", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "MW", "index": "8", "type": "numeric", "distinct": "27", "missing": "0", "min": "563", "max": "730", "mean": "634", "stdev": "41" }, { "name": "N.", "index": "9", "type": "numeric", "distinct": "11", "missing": "0", "min": "4", "max": "7", "mean": "5", "stdev": "0" }, { "name": "nAB", "index": "10", "type": "numeric", "distinct": "6", "missing": "0", "min": "0", "max": "20", "mean": "9", "stdev": "4" }, { "name": "nAT", "index": "11", "type": "numeric", "distinct": "13", "missing": "0", "min": "88", "max": "108", "mean": "93", "stdev": "5" }, { "name": "nB", "index": "12", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nBM", "index": "13", "type": "numeric", "distinct": "9", "missing": "0", "min": "6", "max": "25", "mean": "15", "stdev": "3" }, { "name": "nBO", "index": "14", "type": "numeric", "distinct": "11", "missing": "0", "min": "41", "max": "58", "mean": "48", "stdev": "3" }, { "name": "nBR", "index": "15", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "nBT", "index": "16", "type": "numeric", "distinct": "13", "missing": "0", "min": "90", "max": "112", "mean": "96", "stdev": "6" }, { "name": "nC", "index": "17", "type": "numeric", "distinct": "10", "missing": "0", "min": "30", "max": "42", "mean": "34", "stdev": "3" }, { "name": "nCL", "index": "18", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "nCsp", "index": "19", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nCsp2", "index": "20", "type": "numeric", "distinct": "7", "missing": "0", "min": "6", "max": "21", "mean": "13", "stdev": "2" }, { "name": "nCsp3", "index": "21", "type": "numeric", "distinct": "6", "missing": "0", "min": "19", "max": "24", "mean": "21", "stdev": "1" }, { "name": "nDB", "index": "22", "type": "numeric", "distinct": "4", "missing": "0", "min": "5", "max": "8", "mean": "6", "stdev": "1" }, { "name": "nF", "index": "23", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nH", "index": "24", "type": "numeric", "distinct": "10", "missing": "0", "min": "44", "max": "55", "mean": "48", "stdev": "3" }, { "name": "nHet", "index": "25", "type": "numeric", "distinct": "4", "missing": "0", "min": "10", "max": "13", "mean": "11", "stdev": "1" }, { "name": "nHM", "index": "26", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "nI", "index": "27", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nN", "index": "28", "type": "numeric", "distinct": "3", "missing": "0", "min": "4", "max": "6", "mean": "5", "stdev": "0" }, { "name": "nO", "index": "29", "type": "numeric", "distinct": "4", "missing": "0", "min": "5", "max": "8", "mean": "6", "stdev": "1" }, { "name": "nP", "index": "30", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nS", "index": "31", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nSK", "index": "32", "type": "numeric", "distinct": "9", "missing": "0", "min": "40", "max": "53", "mean": "45", "stdev": "3" }, { "name": "nTB", "index": "33", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nX", "index": "34", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "O.", "index": "35", "type": "numeric", "distinct": "21", "missing": "0", "min": "5", "max": "9", "mean": "7", "stdev": "1" }, { "name": "RBF", "index": "36", "type": "numeric", "distinct": "21", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "RBN", "index": "37", "type": "numeric", "distinct": "5", "missing": "0", "min": "10", "max": "14", "mean": "12", "stdev": "1" }, { "name": "SCBO", "index": "38", "type": "numeric", "distinct": "14", "missing": "0", "min": "47", "max": "73", "mean": "58", "stdev": "5" }, { "name": "Se", "index": "39", "type": "numeric", "distinct": "27", "missing": "0", "min": "88", "max": "108", "mean": "93", "stdev": "5" }, { "name": "Si", "index": "40", "type": "numeric", "distinct": "27", "missing": "0", "min": "100", "max": "122", "mean": "106", "stdev": "6" }, { "name": "Sp", "index": "41", "type": "numeric", "distinct": "27", "missing": "0", "min": "54", "max": "69", "mean": "58", "stdev": "4" }, { "name": "Sv", "index": "42", "type": "numeric", "distinct": "27", "missing": "0", "min": "50", "max": "64", "mean": "55", "stdev": "3" }, { "name": "X.", "index": "43", "type": "numeric", "distinct": "3", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" } ], "nr_of_issues": 0, "nr_of_downvotes": 0, "nr_of_likes": 0, "nr_of_downloads": 0, "total_downloads": 0, "reach": 0, "reuse": 3, "impact_of_reuse": 0, "reach_of_reuse": 0, "impact": 3 }