论文信息 - Progress on an open source computer-assisted structure elucidation suite (SENECA)

Progress on an open source computer-assisted structure elucidation suite (SENECA)

We suggested and developed various components for Computer-Assisted Structure Elucidation (CASE) over the years [1,2]. Our current goal is to integrate these into an easy to use and efficient platform for end users, called SENECA. This is based on Bioclipse [3], an integrated software suite for chemo- and bioinformatics providing plugins for file handling and visualisation of compounds and spectra. The SENECA feature currently comprises the following components and algorithms: • A deterministic structure generator suitable for small chemical spaces. • Simulated Annealing and Genetic Algorithm for random structure walks in large spaces. • Simulation of 13C NMR spectra for ranking results. SENECA is a Bioclipse feature, available via the update site at http://www.ebi.ac.uk/steinbeck-srv/speclipse/net.bioclipse.seneca-updatesite/.

Christoph Steinbeck | Stefan Kuhn

[1] Egon L. Willighagen,et al. Bioclipse: an open source workbench for chemo- and bioinformatics , 2007, BMC Bioinformatics.

[2] Christoph Steinbeck,et al. NMRShiftDB-Constructing a Free Chemical Information System with Open-Source Components , 2003, J. Chem. Inf. Comput. Sci..

[3] Christoph Steinbeck,et al. Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction , 2008, BMC Bioinformatics.