Application of chemoinformatics in the food industry
Through a live broadcast on the YouTube platform, the webinar “QSAR / QSPR Food Chemistry” was held on March 5, with Cristian Rojas, researcher and professor at the University of Azuay, as a speaker.
The Faculty of Science and Technology, the School of Food Engineering, the Cereal and Related Network and the Continuing Education Department organized this space that dealt with a topic of interest to the food industry environment.
Rojas explained that the importance of analyzing food chemistry lies in being able to know what they are made of and what structural changes occur to food when products go through manufacturing processes.
For this purpose, there are computer tools that can be very useful in the industry.
"Chemoinformatics constitutes the central axis of this presentation, it is important to recognize that this discipline arises because there is a close relationship between the analytical and experimental laboratories; this is an emerging field of knowledge that could be understood as computational food chemistry ”, said the speaker.
He added that to carry out a QSAR process, one starts from a molecule to later, through experiments, extract both physicochemical properties (QSAR) and biological activities (QSPR); once this process is carried out, the theory allows the calculation of variables known as molecular descriptors.
Regarding the work scheme, Rojas established that once the descriptors are defined, a database is created that will allow measuring a certain predictive capacity:
"When the mathematical model has a good predictivity index, it can be applied to predict properties of new molecules, understand mechanisms of action of the phenomenon under study, among other purposes."
Along the same lines, he presented the five principles established by the Organization for Economic Cooperation and Development (OECD) for QSAR processes, which consist of very well defining the activity or property to be analyzed, having an unambiguous algorithm, having a domain of applicability and appropriate measures of goodness of fit, robustness and predictivity and, if possible, interpret the mechanism of action of the descriptors.
After this first stage of theoretical introduction, Rojas went on to explain molecular descriptors in greater depth and later addressed the issue of different chemometric techniques.
In the last part of the presentation, the speaker shared some relevant publications in the QSAR field applied to food to be considered by the attendees, finally the issue of the applicability of the different tools reviewed in the presentation to real cases was touched.
Once Rojas's presentation was over, questions were asked from the attendees that were placed in the platform's chat for everyone to see, and attendees were also asked for their personal data to send them a certificate of attendance at this conference.
UDA Correspondent
