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.
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.
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.
In the current project, we aim to develop a protocol, rather than a software
with two ingredients:
- 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.
- A structural and molecular biology protocol for examining the most promising
drug-protein fit pairs with a variety of medium throughput and low throughput
Applications may include finding new drugs for effective therapies against