Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling
5 years ago

Jaqpot Quattro: A Novel Computational Web Platform for Modeling and Analysis in Nanoinformatics

Jaqpot Quattro: A Novel Computational Web Platform for Modeling and Analysis in Nanoinformatics
Philip Doganis, Georgios Drakakis, Evangelia Anagnostopoulou, Georgia Tsiliki, Charalampos Chomenidis, Angelos Valsamis, Pantelis Sopasakis, Haralambos Sarimveis
Engineered nanomaterials (ENMs) are increasingly infiltrating our lives as a result of their applications across multiple fields. However, ENM formulations may result in the modulation of pathways and mechanisms of toxic action that endanger human health and the environment. Alternative testing methods such as in silico approaches are becoming increasingly popular for assessing the safety of ENMs, as they are cost- and time-effective. Additionally, computational approaches support the industrial safer-by-design challenge and the REACH legislation objective of reducing animal testing. Because of the novelty of the field, there is also an evident need for harmonization in terms of databases, ontology, and modeling infrastructures. To this end, we present Jaqpot Quattro, a comprehensive open-source web application for ENM modeling with emphasis on predicting adverse effects of ENMs. We describe the system architecture and outline the functionalities, which include nanoQSAR modeling, validation services, read-across predictions, optimal experimental design, and interlaboratory testing.

Publisher URL: http://dx.doi.org/10.1021/acs.jcim.7b00223

DOI: 10.1021/acs.jcim.7b00223

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