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Solutions for Computational Chemist – Data and prediction on the same place
November 17, 2020 @ 6:15 pm - 7:00 pm
One of the keys aspects of today Drug Discovery is the ability to put the data into the context of the intended use of the it and how to extract information from the data. This can be done in a better way when data can be combined with in-silico tools where one can use the MetID information to help the design of new compounds that later can be predicted to see if the hypothetical structure is better than the existing one. Also, the study of the physicochemical parameters and the prediction of the ADME can come together with the metabolic measured data to better define what is the next step to be done. During this presentation we will show our interpretation to do this task in a simple and integrative manner.