The VEGA Tool to Check the Applicability Domain Gives Greater Confidence in the Prediction of In Silico Models

• Published in: International journal of molecular sciences Vol. 24; no. 12; p. 9894
• Main Authors: Danieli, Alberto, Colombo, Erika, Raitano, Giuseppa, Lombardo, Anna, Roncaglioni, Alessandra, Manganaro, Alberto, Sommovigo, Alessio, Carnesecchi, Edoardo, Dorne, Jean-Lou C M, Benfenati, Emilio
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 08.06.2023; MDPI
• Subjects: Algorithms; applicability domain (AD); Book publishing; Confidence; Domains; Evaluation; in silico models; new approach methodologies (NAMs); Predictions; Regression analysis; Risk assessment; Software; Toxicity; toxicological endpoints; User requirements; VEGA tool; New York; United States; United States > US; toxicological endpoints; new approach methodologies (NAMs); applicability domain (AD); VEGA tool; in silico models
• ISSN: 1422-0067; 1661-6596; 1422-0067
• DOI: 10.3390/ijms24129894

A sound assessment of in silico models and their applicability domain can support the use of new approach methodologies (NAMs) in chemical risk assessment and requires increasing the users' confidence in this approach. Several approaches have been proposed to evaluate the applicability domain of such models, but their prediction power still needs a thorough assessment. In this context, the VEGA tool capable of assessing the applicability domain of in silico models is examined for a range of toxicological endpoints. The VEGA tool evaluates chemical structures and other features related to the predicted endpoints and is efficient in measuring applicability domain, enabling the user to identify less accurate predictions. This is demonstrated with many models addressing different endpoints, towards toxicity of relevance to human health, ecotoxicological endpoints, environmental fate, physicochemical and toxicokinetic properties, for both regression models and classifiers.