benchmark

Benchmarking of linear and non-linear approaches for QSPR studies of metal complexation with ionophoresIgor V. Tetko,1,2* Vitaly P. Solov'ev,3 Alexey V. Antonov,1 Xiaojun Yao,4 Jean Pierre Doucet,4 Botao Fan,4 Frank Hoonakker,5 Denis Fourches,5 Piere Jost,5 Nicolas Lachiche,5 and Alexandre Varnek,5 1- GSF - National Centre for Environment and Health, Institute for Bioinformatics(MIPS), 85764 Neuherberg, Germany2- Institute of Bioorganic & Petrochemistry, National Ukrainian Academy of Sciences, 02094, Kyiv, Ukraine, http://www.vcclab.org3- Institute of Physical Chemistry, Russian Academy of Sciences, Leninskiy prospect 31a, 119991 Moscow, Russia4- Université Paris 7-Denis Diderot, ITODYS-CNRS UMR 7086, 1, rue Guy de la Brosse, Paris 75005, France5- Laboratoire d'Infochimie, UMR 7551 CNRS, Université Louis Pasteur, 4, rue B. Pascal, Strasbourg 67000, FranceData SetsDescriptors+ 3+161 molecules 241 moleculeslogK (Ag ) logK (Eu ) 1 11O+ 3+ OH2log (Ag ) 112 molecules log (Eu ) 81 molecules 3 1'2 2Objectives OO 6 6' 4'4 2'H OOO HN C N N5 OH7 5' 7' 3'HOOH P COH NN OHOO Can we predict complexation constants NOOO S O OH OHOOSCl O OH using QSPR? OHO SEQUENCES AUGMENTEDATOMSOIIN IWhat are the best descriptors? ATOMS andBONDS(AB)HO N N HO OO=C-C-N; C-C-N; C-N; O=C-C; C=O; C-C C (-C) (-O) (=O)What are the best methods? HO N N ATOMS(A)NH2 N OH C (C) (O) (O) orO C C N; C C N; C N; O C C; C O; C C (Hy) C (C )(O )(O )sp2 sp3 sp3 sp2Do non-linear methods add ...