Cefic-lri Programme | European Chemical Industry Council

EEM9-PGEU: Quantitative Structure-Activity Relationships software for data management

Principal Investigator

Dr Joanna Jaworska
Procter & Gamble Eurocor
Temselaan 100
B – 1853 Strombeek-Bever
Tel: +32 2 456 20 76
Fax : +32 2 568 30 98


Mrs. Nina Jeliazkova – Department of Distributed Systems and Networking – Institute of Parallel processing – Bulgarian Academy of Sciences
nina@acad.bg LRI Monitor : Dr Watze de Wolf – DuPont de Nemours (Belgium) NV


The software system will consist of functional modules allowing evaluation of the data stored in a database and various user interface modules. Compounds database will contain chemical structure, identifiers (including CAS numbers), imported descriptors and experimental data.
The functional modules are: flexible search functionality, aquatic toxicity mechanism of action search functionality, data import and export as well as conversion between different computer formats including CAS to structure link, chemical grouping and applicability domain assessment based on optimal Bayesian theory.
Two different implementations (standalone and WWW) will be developed and open to any users. The modules will be able to work separately and as one integrated tool. The software will be open source code to achieve maximize quality, transparency and ease of dissemination.

Related Publications


AMBIT softaware: A Cheminformatics Data Management System by Nina Jeliazkova, Joanna Jaworska and Bruno Hubesh

Timeline: July 2004 > June 2006

LRI funding: € 150,000

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