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 […]

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” […]