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scrIN-SILICO


Tuberculosis

Finding Promising Drug Candidates Against Tuberculosis with
Multidisciplinary Protocol Based Non-Conventional Search
Framework programme:
6
Call:
2
Project number:
012127
EC contribution:
€ 1,000,000
Duration:
24 months
Type:
STREP
Starting date:
1 June 2005

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.
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