Overview of Toxtree, Toxmatch and Ambit
Search for similar compoundsAMBIT, a software for chemoinformatic data management, was an outcome of a CEFIC LRI project: Building blocks for a future (Q)SAR ((Quantitative) Structure Activity Relationship) decision support system.
The AMBIT software is available online and as a stand-alone application at AMBIT.
The AMBIT system consists of a database and functional modules allowing a variety of flexible searches and mining of the data stored in the database. The AMBIT database stores chemical structures, their identifiers such as CAS, Einecs, Inchi numbers; attributes such as molecular descriptors, experimental data together with test descriptions, literature references. The database can also store QSAR models. In addition the software can generate a suite of 2D and 3D molecular descriptors.
AMBIT2 is a complete redesign of AMBIT software, featuring improved user interface, support for workflows, plugins and reporting for user actions.
AMBIT2 consists of multiple modules with well defined dependencies, which can be used in a stand alone mode or embedded in other applications.
AmbitXT is a set of flexible high performance user-friendly open source (LGPL) applications, which are able to store information about chemical compounds and efficiently search large databases of chemicals by various criteria.
The application supports exact structure / substructure searching, as well as fingerprint based similar structure searching, search by set of descriptors and search by experimental data.
AmbitXT includes modules for PBT assessment, Analogue identification and Category building. Modules for Category verification, Endpoints validation are under development.
The included database encompasses substances from the following sources:
-- EINECS list
-- Bioconcentration factor (BCF) Gold Standard Database
-- ECETOC Aquatic Toxicity (EAT) Database Supplement to ECETOC. 2003. Aquatic Hazard Assessment II. Technical Report No. 91. European Centre for Ecotoxicology and Toxicology of Chemicals, Brussels, Belgium
-- Compilation of historical local lymph node assay data for the evaluation of skin sensitization alternatives. Gerberick GF, Ryan CA, Kern PS, Schlatter H, Dearman RJ, Kimber I, Patlewicz G, Basketter DA. (2005). Dermatitis 16(4): 157-202.
-- Skin irritation and corrosion Reference Chemicals data base (1995) ECETOC Technical Report No. 66
AmbitXT is suitable for a standalone PC. It has been designed with flexible capabilities for future extensions in mind.
Allows to query AMBIT database by REST style web services.
The prototype service, following OpenTox REST API and client are available.