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scrIN-SILICO
TUBERCULOSIS
Framework programme: 6
Call: 2
Project number:
012127
EC contribution: € 1,000,000
Duration: 24 months
Type: STREP
Starting date: 1 June 2005
Graphic element Finding Promising Drug Candidates Against Tuberculosis with
Multidisciplinary Protocol Based Non-Conventional Search
Keywords: Rational drug design; combinatorial methods in life sciences; data-mining in proteins

Summary:

The main objective of the project is the development of a protocol capable of identifying novel drug binding sites and novel drug-protein complexes of Mycobacterium tuberculosis proteins.

Background:

Our present knowledge of human genomics and proteomics allows possible new approaches in drug discovery, motivated by combinatorics-based data-mining and knowledge discovery techniques, sometimes labelled as ‘high throughput’ techniques. Solely, these approaches (without sound biological background) seem to be still inadequate for drug discovery.

Aim:

The main objective of the project is the development of a protocol capable of identifying novel drug binding sites and novel drug-protein complexes of Mycobacterium tuberculosis proteins.

Expected results:

In the current project, we aim to develop a protocol, rather than a software with two ingredients:

  1. A method, with an algorithmic solution in its centre, which identifies surface indentation patterns in protein 3D structures. Using very high throughput methods based on recent results of data mining and information retrieval, pairwise searches will be conducted to predicate drug-protein binding in two main phases, a rough first phase and a more thorough docking investigation in the second phase.
  2. A structural and molecular biology protocol for examining the most promising drug-protein fit pairs with a variety of medium throughput and low throughput methods.

Potential applications:

Applications may include finding new drugs for effective therapies against tuberculosis.

Coordinator:

Vince Grolmusz
Department of Computer Science
Eotvos University
Budapest
Hungary
Tel: + 36 1 381 2226
Fax: +36 1 381 2231
E-mail: grolmusz@cs.elte.hu
Website: http://www.elte.hu

Partners:

Principal
Scientific
Participants
Official Address Other Information
2Andras Lukacs

Computer and Automation Research Institute, Hungarian Academy of Sciences
Tel: +36 1 279 6169
Fax: +36 1 209 5269
E-mail: alukacs@sztaki.hu
Website: http://www.sztaki.hu

3Beata Vertessy

Institute of Enzimology,
Hungarian Academy of Sciences


Tel: +36 1 2793116
Fax: +36 1 4665465
E-mail: vertessy@enzim.hu
Website: http://www.enzim.hu

4Salvatore Magazu

University of Messina


Messina
Italy
Tel: +39 090 6765025
Fax: +39 090 395004
E-mail: smagazu@unime.it
Website: http://www.unime.it

5Matthias Wilmanns

EMBL Hamburg Outstation


Hamburg
Germany
Tel: +49 40 89902126
Fax: +49 40 89902149
E-mail: wilmanns@embl-hamburg.de
Website: http://www.embl.de

6Iva Pichova

Institute of Organic Chemistry and Biochemistry

Prague
Czech Republic
Tel: +420 2 20183251
E-mail: iva.pichova@uochb.cas.cz
Website: http://www.uochb.cas.cz

7Markus Schade

Combinature Biopharm AG


Berlin
Germany
Tel: +49 30 9489 4038
Fax: +49 30 9489 4051
E-mail: schade@combinature.com
Website: http://www.combinature.com

 
 
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