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In silico toxicology protocols.

ABSTRACT: The present publication surveys several applications of in silico (i.e., computational) toxicology approaches across different industries and institutions. It highlights the need to develop standardized protocols when conducting toxicity-related predictions. This contribution articulates the information needed for protocols to support in silico predictions for major toxicological endpoints of concern (e.g., genetic toxicity, carcinogenicity, acute toxicity, reproductive toxicity, developmental toxicity) across several industries and regulatory bodies. Such novel in silico toxicology (IST) protocols, when fully developed and implemented, will ensure in silico toxicological assessments are performed and evaluated in a consistent, reproducible, and well-documented manner across industries and regulatory bodies to support wider uptake and acceptance of the approaches. The development of IST protocols is an initiative developed through a collaboration among an international consortium to reflect the state-of-the-art in in silico toxicology for hazard identification and characterization. A general outline for describing the development of such protocols is included and it is based on in silico predictions and/or available experimental data for a defined series of relevant toxicological effects or mechanisms. The publication presents a novel approach for determining the reliability of in silico predictions alongside experimental data. In addition, we discuss how to determine the level of confidence in the assessment based on the relevance and reliability of the information.

SUBMITTER: Myatt GJ

PROVIDER: S-EPMC6026539 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature

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Publications

In silico toxicology protocols.

Myatt Glenn J GJ Ahlberg Ernst E Akahori Yumi Y Allen David D Amberg Alexander A Anger Lennart T LT Aptula Aynur A Auerbach Scott S Beilke Lisa L Bellion Phillip P Benigni Romualdo R Bercu Joel J Booth Ewan D ED Bower Dave D Brigo Alessandro A Burden Natalie N Cammerer Zoryana Z Cronin Mark T D MTD Cross Kevin P KP Custer Laura L Dettwiler Magdalena M Dobo Krista K Ford Kevin A KA Fortin Marie C MC Gad-McDonald Samantha E SE Gellatly Nichola N Gervais Véronique V Glover Kyle P KP Glowienke Susanne S Van Gompel Jacky J Gutsell Steve S Hardy Barry B Harvey James S JS Hillegass Jedd J Honma Masamitsu M Hsieh Jui-Hua JH Hsu Chia-Wen CW Hughes Kathy K Johnson Candice C Jolly Robert R Jones David D Kemper Ray R Kenyon Michelle O MO Kim Marlene T MT Kruhlak Naomi L NL Kulkarni Sunil A SA Kümmerer Klaus K Leavitt Penny P Majer Bernhard B Masten Scott S Miller Scott S Moser Janet J Mumtaz Moiz M Muster Wolfgang W Neilson Louise L Oprea Tudor I TI Patlewicz Grace G Paulino Alexandre A Lo Piparo Elena E Powley Mark M Quigley Donald P DP Reddy M Vijayaraj MV Richarz Andrea-Nicole AN Ruiz Patricia P Schilter Benoit B Serafimova Rositsa R Simpson Wendy W Stavitskaya Lidiya L Stidl Reinhard R Suarez-Rodriguez Diana D Szabo David T DT Teasdale Andrew A Trejo-Martin Alejandra A Valentin Jean-Pierre JP Vuorinen Anna A Wall Brian A BA Watts Pete P White Angela T AT Wichard Joerg J Witt Kristine L KL Woolley Adam A Woolley David D Zwickl Craig C Hasselgren Catrin C

Regulatory toxicology and pharmacology : RTP 20180417

The present publication surveys several applications of in silico (i.e., computational) toxicology approaches across different industries and institutions. It highlights the need to develop standardized protocols when conducting toxicity-related predictions. This contribution articulates the information needed for protocols to support in silico predictions for major toxicological endpoints of concern (e.g., genetic toxicity, carcinogenicity, acute toxicity, reproductive toxicity, developmental t ...[more]

PMID: 29678766

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Project description:To ascertain attitudes to resourcing, collaboration and publication in toxicology, a survey was developed and distributed to British Toxicology Society (BTS) members. The survey comprised 14 questions with 5 response options (strongly agree; agree; conflicted; disagree; strongly disagree) and a free text box. One hundred completed surveys were received by the cut-off date for data analysis. Unsurprisingly, 60% of participants disagreed or strongly disagreed that toxicology research is adequately funded in the UK; only 12% agreed with this statement. A similar proportion of participants (53%) disagreed with the statement that funding councils give equal opportunity to toxicology whereas 31% were conflicted on this point. An overwhelming 97% of respondents agreed that collaboration is important in driving toxicology research whereas only 38% agreed that competition is important. When this question was broadened out beyond the discipline of toxicology, a similar profile was seen suggesting that participants held similar views on toxicology versus other types of research. Many respondents were conflicted regarding the role of competition both in toxicology and in other research disciplines. Free text comments suggested that some competition is good to drive quality but can be counterproductive when competing for limited resources. Most participants were in favour of making toxicology research data openly available (86%) and in favour of open access publication (89%) although there were reservations about the cost of open access. Many (60%) thought the current system of peer review is fair but 65% also supported the idea of double-blind peer review (where both reviewer and author are anonymized). Others suggested a step in the opposite direction towards increased transparency (revealing and holding reviewers to account) would be preferable. Overall, there was a broad theme in free text responses that the need for experienced toxicologists has increased at a time when training and investment in the discipline has declined. However, not all respondents held that view with some noting that toxicology both as a research and as an applied discipline is strong within the UK scientific community.

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In silico toxicology protocols.

Publications

In silico toxicology protocols.

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