Normative ICH

Normative ICH

What characteristics should a QSAR model have from a regulatory point of view? A case of the ICH regulation. As we saw in our previous post about what QSAR models are and how are they created, the REACH (chemical products) and ICH (drug) legislations not only accept, but also promote the use of alternative methods to animal testing for the evaluation of physicochemical and toxicological properties. Among these alternative methods, as you already know, are computational methods. In this post we are going to explain the requirements that these legislations have for computational models and, more specifically, the (Q)SAR methods. On the one hand, ECHA (European Chemicals Agency) points out […]

Statistical techniques

Statistical techniques

What statistical techniques do QSAR models use? As we have seen in the previous entries, QSAR models allow predicting properties or activities of molecules, and are obtained from the analysis of molecular descriptors with statistical and/ or machine learning techniques. QSAR models can be used qualitatively to classify a substance, for example as a skin irritant or non-irritant. They can also help us to calculate exact numerical values i.e., we may build quantitative models, for example, to calculate how many days it takes for a substance to degrade. As we saw in the entry on computational methods, the first type of models is known as classification models, while the second […]

Molecular descriptors

Molecular descriptors

What are molecular descriptors? In order to generate QSAR models, it is necessary to codify in some way the characteristics of the molecules, in order to have the most detailed possible description of these. In other words, it is necessary to translate the molecular structures into numerical values that can be easily understood by computer algorithms, so that they the most relevant characteristics for the studied bioactivity are selected. These characteristics are what we call ‘molecular descriptors’. But what are these molecular descriptors? Several descriptors have been proposed to date, some with a great deal of complexity, in this post we will attempt to mention the simplest and easiest to […]

QSAR models

QSAR models

QSAR models, what are they and how are they created? The QSAR models, acronym for Quantitative Structure Activity Relationships, are based on one of the most used techniques in the field of chemoinformatics, as we saw in the previous entry. In this post we will help you to understand better how to obtain these models and the different terms employed in reference to these, as well as clear up the most common doubts that they usually cause. What is a QSAR model? QSAR models are complex mathematical algorithms that facilitate and accelerate an important task in fields such as chemistry or drug development: the predictive evaluation of the properties or […]

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 […]