Collaborative development of predictive toxicology applications.
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.
Hardy
Barry
B
Douglas Connect, Baermeggenweg 14, 4314 Zeiningen, Switzerland. barry.hardy@douglasconnect.com.
Douglas
Nicki
N
Helma
Christoph
C
Rautenberg
Micha
M
Jeliazkova
Nina
N
Jeliazkov
Vedrin
V
Nikolova
Ivelina
I
Benigni
Romualdo
R
Tcheremenskaia
Olga
O
Kramer
Stefan
S
Girschick
Tobias
T
Buchwald
Fabian
F
Wicker
Joerg
J
Karwath
Andreas
A
Gütlein
Martin
M
Maunz
Andreas
A
Sarimveis
Haralambos
H
Melagraki
Georgia
G
Afantitis
Antreas
A
Sopasakis
Pantelis
P
Gallagher
David
D
Poroikov
Vladimir
V
Filimonov
Dmitry
D
Zakharov
Alexey
A
Lagunin
Alexey
A
Gloriozova
Tatyana
T
Novikov
Sergey
S
Skvortsova
Natalia
N
Druzhilovsky
Dmitry
D
Chawla
Sunil
S
Ghosh
Indira
I
Ray
Surajit
S
Patel
Hitesh
H
Escher
Sylvia
S
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