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topo_2_1

topo_2_1

active ARFF Publicly available Visibility: public Uploaded 11-01-2023 by Leo Grin
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Dataset used in the tabular data benchmark https://github.com/LeoGrin/tabular-benchmark, transformed in the same way. This dataset belongs to the "regression on both numerical and categorical features" benchmark. Original link: https://openml.org/d/422 Original description: Author: Source: Unknown - Date unknown Please cite: This is one of 41 drug design datasets. The datasets with 1143 features are formed using Adriana.Code software (www.molecular-networks.com/software/adrianacode). The molecules and outputs are taken from the original studies (see below). The other datasets are taken exactly from the original studies. The last attribute in each file is the target. Original studies: carbolenes "B. D. Silverman and Daniel. E. Platt, J. Med. Chem. 1996, 39, 2129-2140" mtp2 "Bergstrom, C. A. S.; Norinder, U.; Luthman, K.; Artursson, P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1185" chang, cristalli, depreux, doherty, garrat2, garrat, heyl, krystek, lewis, penning, rosowsky, siddiqi, stevenson, strupcz, svensson, thompson, tsutumi, uejling, yokoyama1, yokoyama2 "David E Patterson, Richard D Cramer, Allan M Ferguson, Robert D Clark, Laurence W Weinberger. Neighbourhood Behaviour: A Useful Concept for Validation of ""Molecular Diversity"" Descriptors. J. Med. Chem. 1996 (39) 3049 - 3059." mtp "Karthikeyan, M.; Glen, R.C.; Bender, A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-590" benzo32 "Harrison,P.W. and Barlin,G.B. and Davies,L.P. and Ireland,S.J. and Matyus,P. and Wong,M.G., Syntheses, pharmacological evaluation and molecular modelling of substituted 6-alkoxyimidazo[1,2-b]pyridazines as new ligands for the benzodiazepine receptor, European Journal of Medicinal Chemistry, (31), 1996, 651-662" PHENETYL1 "H. Kubinyi (Ed.): ""QSAR: Hansch Analysis and Related Approaches"", VCH, Weinhein (Ger), 1993, pp.57-68" pah "Todeschini, R.; Gramatica, P.; Marengo, E.; Provenzani, R. Weighted Holistic Invariant Molecular Descriptors. Part 2. Theory Development and Applications on Modeling Physico-Chemical Properties of PolyAromatic Hydrocarbons (PAH). Chemom. Intell. Lab. Syst. 1995, 27, 221-229." pdgfr "R. Guha and P. Jurs. The Development of Linear, Ensemble and Non-linear Models for the Prediction and Interpretation of the Biological Activity of a Set of PDGFR Inhibitors. J. Chem. Inf. Comput. Sci. 2004, 44 (6), 2179-2189" Phen "Cammarata, A. Interrelationship of the Regression Models Used for Structure-Activity Analyses. J. Med. Chem. 1972, 15, 573-577" topo_2_1, yprop_4_1 "Jun Feng et al, Predictive Toxicology: Benchmarking Molecular Descriptors and Statistical Methods, J. Chem. Inf Comput. Sci., 2003 (43) 1463-1470" qsabr1, qsabr2 "Damborsky, J., Schultz, T.W., Comparison of the QSAR models for toxicity and biodegradability of anilines and phenols, Chemosphere 34: 429-446, 1997" qsartox "Blaha, L., Damborsky, J., Nemec, M., QSAR for acute toxicity of saturated and unsaturated halogenated aliphatic compounds, Chemosphere 36: 1345-1365, 1998" qsbr_rw1 "Damborsky, J. et al., Structure-biodegradability relationships for chlorinated dibenzo-p-dioxins and dibenzofurans, In: Wittich, R.-M., Biodegradation of dioxins and furans, R.G. Landes Company, Austin, 1998" qsbr_y2 "Damborsky, J. et al., A mechanistic approach to deriving QSBR- A case study: dehalogenation of haloaliphatic compounds, In: Peijnenburg, W.J.G.M., Damborsky, J., Biodegradability Prediction, Kluwer Academic Publishers" qsbralks "Damborsky, J. et al., Mechanism-based Quantitative Structure-Biodegradability Relationships for hydrolytic dehalogenation of chloro- and bromo-alkenes, Quantitative Structure-Activity Relationships 17: 450-458, 1998" qsfrdhla "Damborsky, J., Quantitative structure-function relationships of the single-point mutants of haloalkane dehalogenase: A multivariate approach, Qunatitative Structure-Activity Relationships 16: 126-135, 1997" qsfsr1 "Damborsky, J., Quantitative structure-function and structure-stability relationships of purposely modified proteins, Protein Engineering 11: 21-30, 1998" qsfsr2 "Damborsky, J., Quantitative structure-function and structure-stability relationships of purposely modified proteins, Protein Engineering 11: 21-30, 1998" qsprcmpx "Cajan, M. et al., Stability of Aromatic Amides with Bromide Anion: Quantitative Structure-Property Relationships, Journal of Chemical Information and Computer Sciences, in press, 2000" selwood "Selwood, D. L.; Livingstone, D. J.; Comley, J. C.; O'Dowd, A. B.; Hudson, A. T.; Jackson, P.; Jandu, K. S.; Rose, V. S.; Stables, J. N. Structure-Activity Relationships of Antifilarial Antimycin Analogues: A Multivariate Pattern Recognition Study J. Med. Chem., 1990, 33, 136-142"

256 features

oz267 (target)numeric1336 unique values
0 missing
oz1numeric134 unique values
0 missing
oz2numeric5102 unique values
0 missing
oz3numeric1110 unique values
0 missing
oz4numeric179 unique values
0 missing
oz5numeric2344 unique values
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oz6numeric382 unique values
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oz7numeric2716 unique values
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oz8numeric66 unique values
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oz9numeric579 unique values
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oz10numeric640 unique values
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oz11numeric631 unique values
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oz12numeric68 unique values
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oz13numeric717 unique values
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oz14numeric35 unique values
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oz15numeric133 unique values
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oz16numeric7548 unique values
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oz17numeric4638 unique values
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oz18numeric304 unique values
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oz19numeric5376 unique values
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oz20numeric7541 unique values
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oz21numeric5559 unique values
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oz22numeric7836 unique values
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oz23numeric6571 unique values
0 missing
oz24numeric1907 unique values
0 missing
oz25numeric3023 unique values
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oz26numeric3105 unique values
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oz27numeric7317 unique values
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oz28numeric7128 unique values
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oz29numeric6576 unique values
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oz30numeric5764 unique values
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oz31numeric4041 unique values
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oz32numeric5437 unique values
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oz33numeric6851 unique values
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oz34numeric4090 unique values
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oz35numeric6473 unique values
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oz36numeric6912 unique values
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oz37numeric7007 unique values
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oz38numeric2145 unique values
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oz39numeric7910 unique values
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oz40numeric7954 unique values
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oz41numeric7990 unique values
0 missing
oz42numeric8052 unique values
0 missing
oz43numeric7935 unique values
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oz44numeric2115 unique values
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oz45numeric2930 unique values
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oz46numeric2941 unique values
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oz47numeric2300 unique values
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oz48numeric2713 unique values
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oz49numeric2330 unique values
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oz50numeric3312 unique values
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oz51numeric4366 unique values
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oz52numeric8076 unique values
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oz53numeric5699 unique values
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oz54numeric2199 unique values
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oz55numeric3988 unique values
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oz56numeric5612 unique values
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oz57numeric5522 unique values
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oz58numeric5360 unique values
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oz59numeric5164 unique values
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oz60numeric201 unique values
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oz61numeric171 unique values
0 missing
oz62numeric198 unique values
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oz63numeric170 unique values
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oz64numeric145 unique values
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oz65numeric117 unique values
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oz66numeric6376 unique values
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oz67numeric5846 unique values
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oz68numeric5545 unique values
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oz69numeric4978 unique values
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oz70numeric4420 unique values
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oz71numeric3717 unique values
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oz72numeric402 unique values
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oz73numeric379 unique values
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oz74numeric346 unique values
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oz75numeric285 unique values
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oz76numeric226 unique values
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oz77numeric175 unique values
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oz78numeric3327 unique values
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oz79numeric5063 unique values
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oz80numeric5961 unique values
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oz81numeric5850 unique values
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oz82numeric5662 unique values
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oz83numeric5439 unique values
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oz84numeric8165 unique values
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oz85numeric2702 unique values
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oz86numeric7642 unique values
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oz87numeric4388 unique values
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oz88numeric4297 unique values
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oz89numeric5000 unique values
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oz90numeric4658 unique values
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oz91numeric4940 unique values
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oz92numeric888 unique values
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oz93numeric199 unique values
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oz94numeric246 unique values
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oz95numeric207 unique values
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oz96numeric149 unique values
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oz97numeric46 unique values
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oz98numeric1288 unique values
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oz99numeric771 unique values
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oz100numeric2395 unique values
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oz101numeric1654 unique values
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oz102numeric5495 unique values
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oz103numeric373 unique values
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oz104numeric2181 unique values
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oz105numeric376 unique values
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oz106numeric254 unique values
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oz107numeric1655 unique values
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oz108numeric1430 unique values
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oz109numeric2053 unique values
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oz110numeric3103 unique values
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oz111numeric1193 unique values
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oz112numeric1022 unique values
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oz113numeric7339 unique values
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oz114numeric6978 unique values
0 missing
oz115numeric996 unique values
0 missing
oz116numeric2707 unique values
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oz117numeric1883 unique values
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oz118numeric602 unique values
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oz119numeric6990 unique values
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oz120numeric767 unique values
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oz121numeric957 unique values
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oz122numeric1789 unique values
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oz123numeric1110 unique values
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oz124numeric5101 unique values
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oz125numeric414 unique values
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oz126numeric2458 unique values
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oz127numeric382 unique values
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oz128numeric2008 unique values
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oz129numeric7278 unique values
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oz130numeric625 unique values
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oz131numeric2806 unique values
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oz132numeric584 unique values
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oz133numeric2172 unique values
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oz134numeric6358 unique values
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oz135numeric583 unique values
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oz136numeric2296 unique values
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oz137numeric558 unique values
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oz138numeric2111 unique values
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oz139numeric4679 unique values
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oz140numeric519 unique values
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oz141numeric1913 unique values
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oz142numeric483 unique values
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oz143numeric2078 unique values
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oz144numeric4150 unique values
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oz145numeric478 unique values
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oz146numeric1719 unique values
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oz147numeric462 unique values
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oz148numeric2094 unique values
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oz149numeric4061 unique values
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oz150numeric478 unique values
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oz151numeric1663 unique values
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oz152numeric458 unique values
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oz153numeric753 unique values
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oz154numeric536 unique values
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oz155numeric8528 unique values
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oz156numeric8545 unique values
0 missing
oz157numeric8519 unique values
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oz159numeric8512 unique values
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oz160numeric931 unique values
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oz161numeric1068 unique values
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oz162numeric1198 unique values
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oz163numeric1063 unique values
0 missing
oz164numeric1240 unique values
0 missing
oz170numeric2264 unique values
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oz171numeric294 unique values
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oz172numeric108 unique values
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oz173numeric136 unique values
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oz174numeric1623 unique values
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oz175numeric187 unique values
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oz176numeric7604 unique values
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oz177numeric3526 unique values
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oz178numeric2311 unique values
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oz179numeric240 unique values
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oz180numeric8647 unique values
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oz181numeric3840 unique values
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oz182numeric2322 unique values
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oz183numeric242 unique values
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oz184numeric8633 unique values
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oz185numeric3859 unique values
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oz186numeric2862 unique values
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oz187numeric244 unique values
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oz188numeric8662 unique values
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oz189numeric3850 unique values
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oz190numeric2131 unique values
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oz191numeric218 unique values
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oz192numeric8657 unique values
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oz193numeric3853 unique values
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oz195numeric250 unique values
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oz197numeric3880 unique values
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oz198numeric116 unique values
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oz199numeric150 unique values
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oz200numeric213 unique values
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oz201numeric291 unique values
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oz202numeric345 unique values
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oz203numeric420 unique values
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oz204numeric489 unique values
0 missing
oz205numeric546 unique values
0 missing
oz206numeric587 unique values
0 missing
oz207numeric1485 unique values
0 missing
oz208numeric3063 unique values
0 missing
oz209numeric4627 unique values
0 missing
oz210numeric5284 unique values
0 missing
oz211numeric5723 unique values
0 missing
oz212numeric5591 unique values
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oz213numeric5337 unique values
0 missing
oz214numeric4917 unique values
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oz215numeric2696 unique values
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oz216numeric303 unique values
0 missing
oz217numeric1296 unique values
0 missing
oz218numeric307 unique values
0 missing
oz219numeric6959 unique values
0 missing
oz220numeric3892 unique values
0 missing
oz221numeric182 unique values
0 missing
oz222numeric103 unique values
0 missing
oz223numeric2768 unique values
0 missing
oz224numeric6123 unique values
0 missing
oz225numeric316 unique values
0 missing
oz226numeric351 unique values
0 missing
oz227numeric1509 unique values
0 missing
oz228numeric1769 unique values
0 missing
oz229numeric235 unique values
0 missing
oz230numeric234 unique values
0 missing
oz231numeric191 unique values
0 missing
oz232numeric325 unique values
0 missing
oz233numeric96 unique values
0 missing
oz234numeric21 unique values
0 missing
oz235numeric86 unique values
0 missing
oz236numeric104 unique values
0 missing
oz237numeric48 unique values
0 missing
oz238numeric19 unique values
0 missing
oz239numeric367 unique values
0 missing
oz240numeric127 unique values
0 missing
oz241numeric36 unique values
0 missing
oz242numeric102 unique values
0 missing
oz243numeric127 unique values
0 missing
oz244numeric70 unique values
0 missing
oz245numeric31 unique values
0 missing
oz246numeric40 unique values
0 missing
oz248numeric34 unique values
0 missing
oz249numeric46 unique values
0 missing
oz250numeric20 unique values
0 missing
oz252numeric10 unique values
0 missing
oz254numeric15 unique values
0 missing
oz256nominal2 unique values
0 missing
oz257numeric47 unique values
0 missing
oz258numeric40 unique values
0 missing
oz259numeric11 unique values
0 missing
oz260nominal2 unique values
0 missing
oz261numeric69 unique values
0 missing
oz262numeric18 unique values
0 missing
oz264numeric21 unique values
0 missing
oz265nominal2 unique values
0 missing

19 properties

8885
Number of instances (rows) of the dataset.
256
Number of attributes (columns) of the dataset.
0
Number of distinct values of the target attribute (if it is nominal).
0
Number of missing values in the dataset.
0
Number of instances with at least one value missing.
253
Number of numeric attributes.
3
Number of nominal attributes.
1.17
Percentage of binary attributes.
0
Percentage of instances having missing values.
0
Percentage of missing values.
0.97
Average class difference between consecutive instances.
98.83
Percentage of numeric attributes.
0.03
Number of attributes divided by the number of instances.
1.17
Percentage of nominal attributes.
Percentage of instances belonging to the most frequent class.
Number of instances belonging to the most frequent class.
Percentage of instances belonging to the least frequent class.
Number of instances belonging to the least frequent class.
3
Number of binary attributes.

1 tasks

0 runs - estimation_procedure: 10-fold Crossvalidation - evaluation_measure: root_mean_squared_error - target_feature: oz267
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