qsfrdhla
type: Item
instance of: data set
OpenML dataset ID: 427
dataset version identifier: 1
description: **Author**: \N**Source**: Unknown - Date unknown \N**Please cite**: \N\NThis is one of 41 drug design datasets. The datasets with 1143 features are formed using Adriana.Code software (www.molecular-networks.com/software/adrianacode).\NThe molecules and outputs are taken from the original studies (see below). The other datasets are taken exactly from the original studies. \N\NThe last attribute in each file is the target.\N\NOriginal studies:\N\Ncarbolenes\N"B. D. Silverman and Daniel. E. Platt, J. Med. Chem. 1996, 39, 2129-2140"\N\Nmtp2\N"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"\N\Nchang, cristalli, depreux, doherty, garrat2, garrat, heyl, krystek, lewis, penning, rosowsky, siddiqi, stevenson, strupcz, svensson, thompson, tsutumi, uejling, yokoyama1, yokoyama2\T\N"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."\N\Nmtp\N"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"\N\Nbenzo32\N"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"\N\NPHENETYL1\T\N"H. Kubinyi (Ed.): ""QSAR: Hansch Analysis and Related Approaches"", VCH, Weinhein (Ger), 1993, pp.57-68"\N\Npah\T\N"Todeschini, R.; Gramatica, P.; Marengo, E.; Provenzani, R. Weighted Holistic Invariant Molecular Descriptors. Part 2. Theory Development and Applications on Model…
upload date: 2014-09-28T00:00:00Z
full work available at URL: qsfrdhla.arff
default target attribute: oz34
OpenML semantic tag: Machine Learning
OpenML semantic tag: Mathematics
number of binary features: 0
number of classes: 0
number of features: 34
number of instances: 16
number of instances with missing values: 0
number of missing values: 0
number of numeric features: 34
number of symbolic features: 0
file format: ARFF
MaRDI profile type: Dataset
description: OpenML dataset with id 427