ProtoQSAR is a company of computational chemistry, specialized in the development and optimization of active compounds in diverse areas, like pharmacy, cosmetic or functional food. Our computer models are also an efficient alternative that allows the replacement of animal tests for compliance with regulatory standards such as the REACH regulation of the European Union. Read more
"Drug discovery", virtual screening, drug repositioning, ADME-T properties prediction, etc.
REACH, ICH, CLP...
Computational evaluation of the properties required by different regulations in force
List of QSAR models available for the prediction of physico-chemical, (eco) toxicological parameters, etc.
We participate in projects on REACH, biocides, nanomaterials, endocrine disruptors, etc.
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 […]
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 […]
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 […]