Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity

Author:

Allen Chad H. G.ORCID,Mervin Lewis H.,Mahmoud Samar Y.,Bender Andreas

Funder

European Chemical Industry Council

Publisher

Springer Science and Business Media LLC

Subject

Library and Information Sciences,Computer Graphics and Computer-Aided Design,Physical and Theoretical Chemistry,Computer Science Applications

Reference59 articles.

1. The European Union (2006) Regulation (EC) No 1907/2006 of the European Parliament and of the Council of 18 December 2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), establishing a European Chemicals Agency, amending Directive 1999/45/EC and repealing Council Regulation (EEC) No 793/93 and Commission Regulation (EC) No 1488/94 as well as Council Directive 76/769/EEC and Commission Directives 91/155/EEC, 93/67/EEC, 93/105/EC and 2000/21/EC. Off J Eur Union 49:1–849

2. Kavlock RJ, Bahadori T, Barton-Maclaren TS et al (2018) Accelerating the pace of chemical risk assessment. Chem Res Toxicol 31:287–290. https://doi.org/10.1021/acs.chemrestox.7b00339

3. Varnek A, Baskin II (2012) Machine learning methods for property prediction in chemoinformatics: Quo Vadis? J Chem Inf Model 52:1413–1437. https://doi.org/10.1021/ci200409x

4. Liggi S, Drakakis G, Koutsoukas A et al (2014) Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts. Future Med Chem 6:2029–2056. https://doi.org/10.4155/fmc.14.137

5. Mervin LH, Cao Q, Barrett IP et al (2016) Understanding cytotoxicity and cytostaticity in a high-throughput screening collection. ACS Chem Biol 11:3007–3023. https://doi.org/10.1021/acschembio.6b00538

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