MyGears in action – Automated qNMR, Structure Verification and Spectrum Suitability Testing with ONE Click.
Mnova 14.2 has just been launched as an intermediate release version with a high number of new features for most of our products and the usual bunch of bug fixes, as well as some plugin updates. You can check them all out on our changelog page. Here, we would like to highlight what we consider as the top ones for our customers.
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This is the recorded session of the workshop Mestrelab given by Mestrelab CEO, Santi Dominguez in April 2020.
Adequate characterization of chemical entities made for biological screening in the drug discovery context is critical. Incorrectly characterized structures lead to mistakes in the interpretation of structure–activity relationships and confuse an already multidimensional optimization problem.
Machine learning (ML) methods have been present in the field of NMR since decades, but it has experienced a tremendous growth in the last few years, especially thanks to the emergence of deep learning (DL) techniques taking advantage of the increased amounts of data and available computer power.
Spectroscopic non-targeted methods are gaining ever-growing importance in quality control and authenticity assessment of food products because of their strong potential for identification of specific features of the products by data-driven classifiers.