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» Chemical bonding: From Lewis to atoms in molecules
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BMCBI
2005
116views more  BMCBI 2005»
13 years 5 months ago
SuperLigands - a database of ligand structures derived from the Protein Data Bank
Background: Currently, the PDB contains approximately 29,000 protein structures comprising over 70,000 experimentally determined three-dimensional structures of over 5,000 differe...
Elke Michalsky, Mathias Dunkel, Andrean Goede, Rob...
JIB
2007
153views more  JIB 2007»
13 years 5 months ago
Duplicate detection of 2D-NMR Spectra
2D-Nuclear magnetic resonance (NMR) spectra are used in the (structural) analysis of small molecules. In contrast to 1D-NMR spectra, 2D-NMR spectra correlate the chemical shifts o...
Alexander Hinneburg, Björn Egert, Andrea Porz...
BMCBI
2008
98views more  BMCBI 2008»
13 years 5 months ago
PredGPI: a GPI-anchor predictor
Background: Several eukaryotic proteins associated to the extracellular leaflet of the plasma membrane carry a Glycosylphosphatidylinositol (GPI) anchor, which is linked to the C-...
Andrea Pierleoni, Pier Luigi Martelli, Rita Casadi...
BMCBI
2008
208views more  BMCBI 2008»
13 years 5 months ago
GraphFind: enhancing graph searching by low support data mining techniques
Background: Biomedical and chemical databases are large and rapidly growing in size. Graphs naturally model such kinds of data. To fully exploit the wealth of information in these...
Alfredo Ferro, Rosalba Giugno, Misael Mongiov&igra...
BMCBI
2007
115views more  BMCBI 2007»
13 years 5 months ago
Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry
Background: Structure elucidation of unknown small molecules by mass spectrometry is a challenge despite advances in instrumentation. The first crucial step is to obtain correct e...
Tobias Kind, Oliver Fiehn