title: Collaborative development of predictive toxicology applications.
abstract: OpenTox provides an interoperable, standards-based Framework for the support of predictive toxicology data management, algorithms, modelling, validation and reporting. It is relevant to satisfying the chemical safety assessment requirements of the REACH legislation as it supports access to experimental data, (Quantitative) Structure-Activity Relationship models, and toxicological information through an integrating platform that adheres to regulatory requirements and OECD validation principles. Initial research defined the essential components of the Framework including the approach to data access, schema and management, use of controlled vocabularies and ontologies, architecture, web service and communications protocols, and selection and integration of algorithms for predictive modelling. OpenTox provides end-user oriented tools to non-computational specialists, risk assessors, and toxicological experts in addition to Application Programming Interfaces (APIs) for developers of new applications. OpenTox actively supports public standards for data representation, interfaces, vocabularies and ontologies, Open Source approaches to core platform components, and community-based collaboration approaches, so as to progress system interoperability goals.The OpenTox Framework includes APIs and services for compounds, datasets, features, algorithms, models, ontologies, tasks, validation, and reporting which may be combined into multiple applications satisfying a variety of different user needs. OpenTox applications are based on a set of distributed, interoperable OpenTox API-compliant REST web services. The OpenTox approach to ontology allows for efficient mapping of complementary data coming from different datasets into a unifying structure having a shared terminology and representation.Two initial OpenTox applications are presented as an illustration of the potential impact of OpenTox for high-quality and consistent structure-activity relationship modelling of REACH-relevant endpoints: ToxPredict which predicts and reports on toxicities for endpoints for an input chemical structure, and ToxCreate which builds and validates a predictive toxicity model based on an input toxicology dataset. Because of the extensible nature of the standardised Framework design, barriers of interoperability between applications and content are removed, as the user may combine data, models and validation from multiple sources in a dependable and time-effective way.
authors.affiliation: Douglas Connect, Baermeggenweg 14, 4314 Zeiningen, Switzerland. barry.hardy@douglasconnect.com.
authors.forename: Barry
authors.initials: B
authors.lastname: Hardy
authors.forename: Nicki
authors.initials: N
authors.lastname: Douglas
authors.forename: Christoph
authors.initials: C
authors.lastname: Helma
authors.forename: Micha
authors.initials: M
authors.lastname: Rautenberg
authors.forename: Nina
authors.initials: N
authors.lastname: Jeliazkova
authors.forename: Vedrin
authors.initials: V
authors.lastname: Jeliazkov
authors.forename: Ivelina
authors.initials: I
authors.lastname: Nikolova
authors.forename: Romualdo
authors.initials: R
authors.lastname: Benigni
authors.forename: Olga
authors.initials: O
authors.lastname: Tcheremenskaia
authors.forename: Stefan
authors.initials: S
authors.lastname: Kramer
authors.forename: Tobias
authors.initials: T
authors.lastname: Girschick
authors.forename: Fabian
authors.initials: F
authors.lastname: Buchwald
authors.forename: Joerg
authors.initials: J
authors.lastname: Wicker
authors.forename: Andreas
authors.initials: A
authors.lastname: Karwath
authors.forename: Martin
authors.initials: M
authors.lastname: Gütlein
authors.forename: Andreas
authors.initials: A
authors.lastname: Maunz
authors.forename: Haralambos
authors.initials: H
authors.lastname: Sarimveis
authors.forename: Georgia
authors.initials: G
authors.lastname: Melagraki
authors.forename: Antreas
authors.initials: A
authors.lastname: Afantitis
authors.forename: Pantelis
authors.initials: P
authors.lastname: Sopasakis
authors.forename: David
authors.initials: D
authors.lastname: Gallagher
authors.forename: Vladimir
authors.initials: V
authors.lastname: Poroikov
authors.forename: Dmitry
authors.initials: D
authors.lastname: Filimonov
authors.forename: Alexey
authors.initials: A
authors.lastname: Zakharov
authors.forename: Alexey
authors.initials: A
authors.lastname: Lagunin
authors.forename: Tatyana
authors.initials: T
authors.lastname: Gloriozova
authors.forename: Sergey
authors.initials: S
authors.lastname: Novikov
authors.forename: Natalia
authors.initials: N
authors.lastname: Skvortsova
authors.forename: Dmitry
authors.initials: D
authors.lastname: Druzhilovsky
authors.forename: Sunil
authors.initials: S
authors.lastname: Chawla
authors.forename: Indira
authors.initials: I
authors.lastname: Ghosh
authors.forename: Surajit
authors.initials: S
authors.lastname: Ray
authors.forename: Hitesh
authors.initials: H
authors.lastname: Patel
authors.forename: Sylvia
authors.initials: S
authors.lastname: Escher
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