Mu.Ta.Lig - COST ACTION CA15135

WG3: Development of chemical databases

WG3 Leader

Prof. Sharon Bryant – InteLigand Software Entwicklungs und Consulting Mariahilferstrasse 74 B1070 Wien (Austria) –

WG3 Objectives

The standard of widely used chemical databases, such as Zinc and PubChem, will be adopted for the definition of “in-house” 3D catalogs using, as ligand entries, the compounds synthetized and/or extracted by the WG1 participants. Such a database (DB) will be not only limited to the list of proprietary compounds, but will include the large tree of metabolites computationally predicted by specific algorithms. The ultimate objective is the creation of the MuTaLig DB.

WG3 Tasks

  • defining best file formats and requirements for an easy and exhaustive implementation of chemical databases based on the WG1 information;
  • developing computational protocols for the metabolic prediction of the chemical DB;
  • managing the MuTaLig DB for the COST Action and depositing it for further investigations. The Chemoteca database will be maintained in order to serve the Medicinal Chemistry community at least for further two years after the Action conclusion.

WG3 Milestones

  • compiling the chemical database of the COST Action based on “in-house” compounds;
  • performing the metabolite prediction and extend the chemical database of the COST Action into the MuTaLig DB;
  • identifying cross-references between the MuTaLig DB and other chemical databases.

WG3 Deliverables

  • reviewing and optimizing computational tools for creating chemical databases.
  • performing metabolite predictions from the “in-house” chemical catalog and finalize the MuTaLig DB.
  • maintaining MuTaLig DB to new entry implementations.

WG3 Affiliations 

Firstname Lastname Position CTRY
Sharon Bryant MC Member AT
Rita Guedes MC Member PT
Peter Kolb MC Substitute DE
Thierry Langer MC Substitute AT
Vittorio Limongelli MC Member CH
Magdalena Majekova MC Member SK
Christa Müller MC Member DE
Jose M. Padron MC Substitute ES
Črtomir Podlipnik MC Substitute SI
Hanoch Senderowitz MC Member IL