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 …

The richness of Brazilian biodiversity translates into a valuable collection of molecules with
biological properties that range from ecological functions to pharmacological properties. For …

Molecular spectroscopy studies the interaction of molecules with electromagnetic radiation,
and interpreting the resultant spectra is invaluable for deducing the molecular structures …

Nuclear magnetic resonance (NMR) is an indispensable tool for structural elucidation and
noninvasive analysis. Automated identification of analytes with NMR is highly pursued in …

Herein, we report a computational algorithm that follows a spectroscopist-driven elucidation
process of the structure of an organic molecule based on IR, 1H and 13C NMR, and MS …

Methods to automate structure elucidation that can be applied broadly across chemical
structure space have the potential to greatly accelerate chemical discovery. NMR …

We present a survey of projects that have been funded by FAPESP under the BIOTA-
Microorganisms program. These projects generated a wide variety of results, including the …

Nuclear magnetic resonance (NMR) spectroscopy is a powerful tool for qualitative and
quantitative analysis. However, for complex mixtures, determining the speciation from NMR …

Zilucoplan is a synthetic macrocyclic peptide approved by the Food and Drug Administration
(FDA), in October 2023, for the treatment of generalized myasthenia gravis. It is considered …

Molecular spectroscopy studies the interaction of molecules with electromagnetic radiation,
and interpreting the resultant spectra is invaluable for deducing the molecular structures …