Results 21 to 30 of about 3,911 (216)

Logic Structure Determination (LSD) as a Computer Assisted Structure Elucidation (CASE) for Molecular Structure Determination of Cytotoxic Cembranoids from Soft Coral

Squalen, 2016
Indonesian tropical soft corals are valuable resources that produce pharmacological cytotoxic cembranoids. However,  the manual structure determination in these compounds requires adequate knowledge of organic chemistry.
Hedi Indra Januar, Neviaty Putri Zamani, Dedi Soedharma, Ekowati Chasanah   +3 more
doaj   +1 more source

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, Dimitris Argyropoulos   +1 more
openaire   +2 more sources

Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction

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, Egert Björn, Kuhn Stefan, Steinbeck Christoph   +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, Nir Shachaf, Livia Basile, Danilo Milardi, Mouhammed Zeidan, Jamal Raiyn, Salvatore Guccione, Anwar Rayan   +7 more
doaj   +1 more source

New Improvements in Automatic Structure Elucidation Using the LSD (Logic for Structure Determination) and the SISTEMAT Expert Systems

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, Jean-Marc Nuzillard, Gilberto V. Rodrigues, Marcelo J. P. Ferreira, Marcus T. Scotti, Vicente P. Emerenciano   +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

OMG: Open Molecule Generator

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, Rojas-Chertó Miguel, Fichera Davide, Reijmers Theo, Coulier Leon, Faulon Jean-Loup, Hankemeier Thomas   +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, L.M Owen, L M Strobel, H Chen, M R Kanost, E Hanneman, M A Wells   +6 more
doaj   +1 more source

Bridging the Gap in Neuroblastoma Care: Consensus‐Based Statements With Recommendations for Improved Patient and Caregiver Experiences

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Neuroblastoma's complex, heterogeneous biology poses significant diagnostic and therapeutic challenges, often requiring caregivers to absorb complex information and participate in time‐sensitive decisions. However, caregivers often feel unprepared to evaluate options.
Vickie Buenger, Joseph Bauer, Jennifer Diamond, Maggie Fader, Shae Hansen, Jacqueline M. Kraveka, Johanna Schoen, Amber Shearer, Dena Sherwood   +8 more
wiley   +1 more source

High-throughput SEM imaging of nanoscale metal grains for heat assisted magnetic recording [PDF]

AIP Advances
Development 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, Charles Mann, Peter Mach, Tong Zhao, Tuo Gao, Abdurahman D. Abdurahman, Stephanie Hernandez, Karen Terry, Brent Voigt, Michael C. Kautzky   +9 more
doaj   +1 more source