Computational methods

Computational methods

What computational methods can we use to predict properties of substances? In the previous blog entry, we talked about chemoinformatics within the so-called alternative methods. However, what computational methods can we use to predict a toxicological or physicochemical property of a substance, according to current regulations? How do we decide which one to use? In this post we bring you the answer. There are four methods commonly accepted by the norms such as REACH, regulating the production and import of chemicals in Europe. These four methods are: These computational methods are based on the calculation of molecular descriptors, which can be defined as numeric values quantifying properties calculated from the […]

What is chemoinformatics?

What is chemoinformatics?

What is chemoinformatics? The health and environmental effects of chemicals are increasingly relevant to the general public, regulatory agencies, academia, and industry. Thanks to the evolution of computational techniques, we have powerful tools for data management and complex mathematical calculations. In this context, chemoinformatics, one of the most relevant fields in the New Approach Methodologies,  arises as the combination of computational methods that are used to transform and analyse chemical data, as well as to determine the relationship between the chemical structure and the function of molecules and, taking advantage of this knowledge, to design new compounds or optimize compounds of interest. Frank K. Brown, who coined the term “chemoinformatics” […]

Alternative methods

Alternative methods

What are alternative methods to animal testing? According to the recent estimates, in the European Union alone, approximately ten million vertebrate animals are slaughtered for different experimental purposes (i.e., scientific, toxicological, regulatory, etc.). This is so because the efficacy of many chemical substances – e.g., pharmaceuticals, pesticides, food excipients, cosmetics, etc.- has traditionally been determined through the use of living beings. In addition, a good part of the regulatory entities that authorize the commercialization of new products require very detailed studies of the potential toxic effects of these products on humans and the environment. Types of experimental animals used in the EU.    The high number of slaughtered animals has a moral component and […]

ProtoQSAR at “El Premi”

ProtoQSAR at “El Premi”

ProtoQSAR at “El Premi” 📺 Last week we were on Tv! 📺 Last week the ProtoQSAR Team participated in “El Premi” a tv program on regional channel À punt. They visited us in our office at CEEI Valencia (Centro Europeo de Empresas Innovadoras de Valencia) and we had the opportunity to talk about our work and projects 💻🧪. Also, we played in a very fun contest! Here we share the link to the program in case you want to watch it (it is only in Spanish/Valencian). Link : https://www.apuntmedia.es/programes/el-premi/premi-protoqsar-paterna_134_1439440.html

Projects funded by the AVI

Projects funded by the AVI

The Agència Valenciana de la Innovació (AVI) has renewed the financing of two of our projects “Prediction of drug-induced liver damage using QSAR methods” developed by Dr. Eva Serrano Candelas, through the line “Inncorporació” and “Identification of new bioactive compounds generated by intestinal bacteria” developed by our PhD student Laureano E. Carpio. Moreover, Rita Ortega Vallbona is starting her PhD thesis in collaboration with the Experimental Hepatology Unit of the IIS LA FE – Medical Research Institute Hospital La Fe in Valencia, directed by Dr. Stephen J. Barigye, Dr. Laia Tolosa, and Dr. Rafael Gozalbes, partly funded by the AVI. We are very grateful for this funding, and we are […]