Google AMBIT


AMBIT is an open source software for chemoinformatics data management, which consists of a MySQL database and functional modules, allowing a variety of queries, data mining and predictive models building and application.

The modules were initially designed and developed to serve as building blocks of a desktop application (Ambit Database Tools), as per the requirements of a CEFIC LRI contract.


AMBIT2 is the current version and a complete redesign of AMBIT software, includes more features and better performance. Last but not least, all the functionality is available via REST web services. AMBIT2 consists of multiple modules with well defined dependencies, which can be used in a stand alone mode or embedded in other applications.

AMBIT2 modules and applications can run on any platform, supported by Java 1.6 or higher.

AMBIT Applications


The AmbitXT desktop application features a Swing graphical user interface, and provides a set of functionalities to facilitate the evaluation and registration of chemicals according to the REACH requirements: for example workflows for analogue identification and assessment of Persistence, Bioaccumulation, and Toxicity (PBT).

The downloadable installer includes a large database, covering all REACH registered chemicals, as well as several publicly available datasets featuring toxicity data. Users can also import their own sets of chemical structures and data. Downloading and running the application locally on the user machine is usually considered an advantage, especially when handling confidential data.


AMBIT REST Web services

With the growing popularity of the Web browser as a platform for applications, cumbersome downloads of custom desktop solutions are becoming less convenient nowadays and are even considered obsolete sometimes.

The AMBIT software was considerably enhanced within the framework of the OpenTox project, not only by providing an OpenTox API compliant REST web service interface to most of its functionalities, but also by adding the ability to describe data, algorithms, and model resources via corresponding ontologies and to build and apply QSAR models.

AMBIT REST web services are distributed as web archive (war file) and can be deployed in an Apache Tomcat application server or any other compatible servlet container. All Toxtree modules for predicting the toxicological hazard of chemical compounds are also integrated within this package and available as REST web services via the OpenTox model API.


AMBIT Discovery

AMBIT Discovery is an user-friendly open source application, which estimates applicability domain of QSAR models by various methods.

AMBIT Discovery can run on any platform, supported by Java 1.4 or higher.

It is distributed with fully automated Windows installers or as platform independent zip archive.


(Q)SAR Model Reporting Format Inventory

Developed by Ideaconsult Ltd. on behalf of JRC Computational Toxicology Uses AMBIT for storing and searching chemical structures and training/test datasets of the (Q)SAR models.

ToxPredict: Estimate toxicological hazard of a chemical structure

A prototype web application that accepts chemical structures and identifiers as input and automatically generates a toxicity report based on several OpenTox toxicity models. Developed by Ideaconsult Ltd. in the framework of OpenTox project.

Uses AMBIT REST Web services, as well as several remote OpenTox API compliant web services.

Launch ToxPredict

ToxPredict Tutorial

Hands on exercise
Use ToxPredict to obtain REACH-relevant information on compounds at OpenTox Interaction meeting 9-12 Aug, 2011, Munich, Germany