Chapter 18
Integrating QSAR, Read-Across,
and Screening Tools: The VEGAHUB
Platform as an Example
Emilio Benfenati, Alessandra Roncaglioni, Anna Lombardo
and Alberto Manganaro
Abstract In silico models are evolving toward a more mature view, which integrates
several perspectives. This integration proceeds on the application side toward a deeper
exploitation of the data and information available, coping toward more challenging
tasks. On a theoretical point of view, the QSAR models are nowadays most typically
general models, at least in their ambition, while read-across is local. There are also
general tools for prioritization. There are common aspects between these approaches,
but also peculiar aspects. On the other side, users are interested in the application of
these tools, for the evaluation of specific chemicals (which may relate to read-across
and QSAR models), or for the assessment of populations of substances, also quite
large (which may relate to QSAR and prioritization tools). In the development of
VEGA, we tried to be as close as possible to the user’s need, reducing the barriers
between the different approaches, and providing a series of tools which may fit
different purposes. We describe below the philosophy of VEGA, and how the user
may take advantage of the complex tools for different purposes.
Keywords QSAR · Read-across · Weight-of-evidence · VEGA · ToxRead ·
Non-testing methods
E. Benfenati (B) · A. Roncaglioni · A. Lombardo
Istituto di Ricerche Farmacologiche Mario Negri – IRCCS, Milano, Italy
e-mail: emilio.benfenati@marionegri.it
A. Roncaglioni
e-mail: Roncaglioni@marionegri.it
A. Lombardo
e-mail: anna.lombardo@marionegri.it
A. Manganaro
KODE, Pisa, Italy
e-mail: a.manganaro@kode-solutions.net
© Springer Nature Switzerland AG 2019
H. Hong (ed.), Advances in Computational Toxicology, Challenges and Advances
in Computational Chemistry and Physics 30,
https://doi.org/10.1007/978-3-030-16443-0_18
365
Integrating QSAR, Read-Across,
and Screening Tools: The VEGAHUB
Platform as an Example
Emilio Benfenati, Alessandra Roncaglioni, Anna Lombardo
and Alberto Manganaro
Abstract In silico models are evolving toward a more mature view, which integrates
several perspectives. This integration proceeds on the application side toward a deeper
exploitation of the data and information available, coping toward more challenging
tasks. On a theoretical point of view, the QSAR models are nowadays most typically
general models, at least in their ambition, while read-across is local. There are also
general tools for prioritization. There are common aspects between these approaches,
but also peculiar aspects. On the other side, users are interested in the application of
these tools, for the evaluation of specific chemicals (which may relate to read-across
and QSAR models), or for the assessment of populations of substances, also quite
large (which may relate to QSAR and prioritization tools). In the development of
VEGA, we tried to be as close as possible to the user’s need, reducing the barriers
between the different approaches, and providing a series of tools which may fit
different purposes. We describe below the philosophy of VEGA, and how the user
may take advantage of the complex tools for different purposes.
Keywords QSAR · Read-across · Weight-of-evidence · VEGA · ToxRead ·
Non-testing methods
E. Benfenati (B) · A. Roncaglioni · A. Lombardo
Istituto di Ricerche Farmacologiche Mario Negri – IRCCS, Milano, Italy
e-mail: emilio.benfenati@marionegri.it
A. Roncaglioni
e-mail: Roncaglioni@marionegri.it
A. Lombardo
e-mail: anna.lombardo@marionegri.it
A. Manganaro
KODE, Pisa, Italy
e-mail: a.manganaro@kode-solutions.net
© Springer Nature Switzerland AG 2019
H. Hong (ed.), Advances in Computational Toxicology, Challenges and Advances
in Computational Chemistry and Physics 30,
https://doi.org/10.1007/978-3-030-16443-0_18
365