The VEGAHUB Platform: The Philosophy and the Tools

Abstract

VEGAHUB ( www.vegahub.eu ) is a repository of freely available, downloadable tools based on computational toxicology methodologies. The main software tool available in VEGAHUB is VEGA QSAR software encoding more than 90 quantitative structure–activity relationship (QSAR) models for tens of endpoints for human toxicology, ecotoxicology, environmental, physico-chemical and toxicokinetic properties. However, beyond VEGA QSAR, VEGAHUB offers several other tools. Here, we present these resources, the possibilities to fully exploit them and the ways in which to integrate results provided by different VEGAHUB tools. Read-across and weight-of-evidence represent a major advantage of VEGAHUB. Integration between hazard and exposure is provided within innovative tools, which are specific for well-defined scenarios, such as those for cosmetic products. Prioritisation can be achieved by integrating results from 48 models. Finally, we highlight how some tools may not only fit predefined endpoints but also could be applied to general problems and research applications in the QSAR field. A couple of examples are provided, in which a critical assessment of the predictions and the documentation associated with the prediction are considered, in order to properly assess the quality of the results. These results may be associated with different levels of uncertainty or even be conflicting.

Characterization of Solar Radiation-Induced Degradation Products of the Plant Sunscreen Sinapoyl Malate

“…For a preliminary assessment of the human and environmental safety of the breakdown products of SM established here, we employ in silico predictions generated through the VEGAHUB platform, which is a low-cost but relatively well-established tool in the environmental safety community. 52 …”

Inteligencia artificial en el diseño de fármacos: hacia la inteligencia aumentada

“…De igual forma, conocer con qué rapidez se metaboliza y se elimina un fármaco, cuál es el mecanismo de acción y qué metabolitos forma, determinan el éxito de un medicamento, ya que estas propiedades tienen un impacto significativo sobre la biodisponibilidad y seguridad de un fármaco. La toxicidad también es un parámetro crítico que evaluar en el diseño de fármacos y en industrias como la agroquímica y la cosmética (Roncaglioni et al, 2022). La cantidad de causas posibles para que un compuesto falle y tenga efectos adversos es grande y, como tal, la cantidad de propiedades para verificar en un laboratorio puede volverse muy costosa y consumir mucho tiempo.…”

“…Actualmente, existen repositorios públicos que están haciendo más accesible el uso y la comparación de modelos de ML para la predicción de propiedades ADME-Tox (Bhhatarai et al, 2019;Roncaglioni et al, 2022).…”

Editorial

“…The article of Roncaglioni et al (part of the Virtual Special Collection on In Silico Tools) describes the VEGAHUB platform. 5 This ever-expanding collection of freely available tools includes numerous quantitative structure-activity relationship models, for a range of endpoints, as well as tools for read-across and assessment of (dis)similarity. Herein the authors explain the integration of tools within the platform which can be used to rapidly evaluate potential toxicity of substances prior to any experimental analysis being performed.…”