Turning your spectroscopic data into a searchable resource.
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Store, share and search your chemical and analytical data
This is the recorded session of the workshop Mestrelab given by Mestrelab CEO, Santi Dominguez in April 2020.
First Steps with MestReLab License Server: This licensing system allows you to run the software on a campus or concurrent licensing scheme. You will need to install MLicServer on a computer that works as a server. This computer will need to have internet connection ‘at least every 90 days’, but we recommend that the server has permanent internet connection.
This webinar will demonstrate a new capability for chemists to elucidate 3D structure of their molecules for themselves, using a comprehensive set of tools integrated together as a plugin for Mnova NMR. Using readily available NMR constraints it will be shown how simple it is to extract a best-fit from a set of conformers or stereoisomers in a very short amount of time.
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.
