S5: Modelling perspectives
School of Chemical Engineering at NTUA
The ever increasing variety of chemicals and nanomaterials that are in use or under consideration and the interest on designing new substances with breakthroughs in modern science and technologies is associated with a key concern about safety of new materials. Toxicology plays a key role in assessing the exposure and hazard risks and providing society with directions on their safe use. Furthermore, the wish to reduce animal testing governed by the REACH legislation makes computational toxicology approaches especially attractive, augmented by the increased ability they provide to explore the search space and discover new promising substances. Additional positive consequences for computational toxicology are improved overview in risk assessment of new substances and reduced financial cost.
Open source software in that area yields additional benefits that accelerate the progress of science by lowering the user barrier, facilitating the dissemination of tools and providing transparency of code that boosts the reproducibility of models and outputs and the review of tools by the research community. Moreover, higher accessibility to software and data breaks the “silo effect”, gives more researchers a chance to contribute and promotes harmonization of data and interoperability of systems.
In this talk, recent developments from the wide array of open source software programs for computational toxicology with high functionality and interoperability will be presented, together with approaches towards open integrated predictive toxicology frameworks and APIs, as embodied in OpenTox and eNanoMapper.