Traditionally, scientific research and chemical safety studies have relied on animal experimentation to obtain results. Nowadays, entities like the European Chemicals Agency (ECHA) advocate for the use of alternative methods (NAMs, which stands for New Approach Methodologies) to obtain reliable and safe results without the need to use or sacrifice animals (or at least, minimizing this number as much as possible).
Among these alternative methods, computational methodologies (or in silico) and specifically QSAR models (Quantitative Structure-Activity Relationships) offer certain advantages and benefits, as discussed in previous entries on our blog.
To provide the advantages of QSAR methodology to a non-specialized audience in computational chemistry, ProtoQSAR has developed our platform, ProtoPRED, which facilitates making predictions quickly and easily.
ProtoPRED allows for the prediction of various chemical compound properties following the guidelines set by national and international regulatory frameworks. To date, we have developed eight modules focused on different uses, including physicochemical, pharmacokinetic, and toxicological properties (related to human or environmental toxicity). Additionally, ProtoPRED includes specific modules related to parameters required by regulatory entities, such as ICH or REACH guidelines.
What is ProtoPRED Based On?
Our tool employs proprietary QSAR models, developed by our technical department. These models allow for the straightforward prediction of various parameters of interest for new molecules based solely on their molecular structure, without the need for any laboratory testing.
In summary, a QSAR model relates the chemical structure of a compound to its biological properties (such as a drug’s ability to inhibit specific enzymes) or toxicological properties (such as predicting the potential adverse effects of pesticides like DDT).
These models must be scientifically validated before use, and the molecule under study must fall within the model’s applicability domain. Therefore, as with any other data, sufficient documentation must be provided to allow for an independent evaluation of the results.
What is the Goal of ProtoPRED?
Our tool is distinguished by its speed, versatility, adherence to high regulatory standards, ease of use, and automatic generation of validated reports (known as QMRFs and QPRFs). This makes predictive modeling applicable in sectors such as pharmaceuticals and chemicals, enabling predictions across a wide range of properties in an economical, fast, and ethical manner.
In conclusion, ProtoPRED combines the predictive capability of our QSAR models with an intuitive and accessible platform, providing reliable predictions that not only meet regulatory standards but also facilitate the design and development of new substances.
For more details about ProtoPRED and its applications, we invite you to visit its page:
https://protopred.protoqsar.com/
or contact us at: communication@protoqsar.com
