Results 21 to 30 of about 195 (177)
Computer Assisted Structure Elucidation (CASE): Current and future perspectives [PDF]
Magnetic Resonance in Chemistry, 2020 Abstract The first efforts for the development of methods for Computer‐Assisted Structure Elucidation (CASE) were published more than 50 years ago. CASE expert systems based on one‐dimensional (1D) and two‐dimensional (2D) Nuclear Magnetic Resonance (NMR) data have matured considerably by now.
Mikhail Elyashberg +1 more
openaire +2 more sources
BMC Bioinformatics, 2008 Background Current efforts in Metabolomics, such as the Human Metabolome Project, collect structures of biological metabolites as well as data for their characterisation, such as spectra for identification of substances and measurements of their ...
Neumann Steffen +3 more
doaj +1 more source
Sequential application of ligand and structure based modeling approaches to index chemicals for their hH4R antagonism. [PDF]
PLoS ONE, 2014 The human histamine H4 receptor (hH4R), a member of the G-protein coupled receptors (GPCR) family, is an increasingly attractive drug target. It plays a key role in many cell pathways and many hH4R ligands are studied for the treatment of several ...
Matteo Pappalardo +7 more
doaj +1 more source
Natural Product Communications, 2010 This article describes the integration of the LSD (Logic for Structure Determination) and SISTEMAT expert systems that were both designed for the computer-assisted structure elucidation of small organic molecules.
Bertrand Plainchont +5 more
doaj +1 more source
Chemoinformatics: Achievements and Challenges, a Personal View
Molecules, 2016 Chemoinformatics provides computer methods for learning from chemical data and for modeling tasks a chemist is facing. The field has evolved in the past 50 years and has substantially shaped how chemical research is performed by providing access to ...
Johann Gasteiger
doaj +1 more source
Journal of Cheminformatics, 2012 Computer Assisted Structure Elucidation has been used for decades to discover the chemical structure of unknown compounds. In this work we introduce the first open source structure generator, Open Molecule Generator (OMG), which for a given elemental ...
Peironcely Julio E +6 more
doaj +1 more source
Exchangeable apolipoproteins of insects share a common structural motif.
Journal of Lipid Research, 1994 Elucidation of the secondary structure of the exchangeable apolipoproteins has been hindered by the difficulty in producing crystals suitable for X-ray spectrographic analyses.
A.F Smith +6 more
doaj +1 more source
Therapeutic Apheresis and Dialysis, EarlyView.ABSTRACT Introduction Peritoneal dialysis (PD) is an established home‐based kidney replacement therapy (KRT), but its uptake remains low in Japan. We evaluated whether individualized education in a dedicated outpatient clinic was associated with the initiation of PD.
Yasuko Ito +7 more
wiley +1 more source
High-throughput SEM imaging of nanoscale metal grains for heat assisted magnetic recording [PDF]
AIP AdvancesDevelopment of nanoscale magnetic and plasmonic materials for applications such as Heat Assisted Magnetic Recording requires precise control and understanding of the materials’ microstructure.
Matthew R. Hauwiller +9 more
doaj +1 more source
Degradation mechanism of the von Willebrand factor A2 domain by nattokinase
FEBS Letters, EarlyView.Nattokinase, a natto‐derived protease, exhibits potent antithrombotic effects. This study demonstrates that nattokinase directly cleaves the von Willebrand factor (vWF) A2 domain in vitro. Unlike the native regulator ADAMTS13, nattokinase degrades folded vWF independently of shear stress.
Ryuichi Hyakumoto +3 more
wiley +1 more source