Predictive toxinology: calculated molecular descriptors to describe toxicity using Saxitoxins

Saxitoxins (STXs) were used to ascertain whether a combination of calculated molecular descriptors could explain observed biological activity. A dataset of 3050 molecular descriptors was generated for each of 30 Saxitoxins. Removal of descriptors that were the same for all toxins, or because a descriptor could not be calculated for one or more of the toxins, decreased the dataset to 1751 descriptors. To assess the utility of molecular descriptors to describe potency of natural toxins and then to use them to predict likely bioactivity of as yet untested toxins. The dataset of toxicity and molecular descriptors(30 toxins x 1751 descriptors) is available upon request.Molecular descriptors and their mathematical combination have been used for predictive toxicology and risk assessments of environmental pollutants and pharmaceutical leads. This was the first study to use this approach for natural toxins.