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Finding promising drug candidates against tuberculosis with multidisciplinary protocol based non-conventional search.

Final Report Summary - scrIN-SILICO (Finding promising drug candidates against tuberculosis with multidisciplinary protocol based non-conventional search)

The main objective of the 'Finding promising drug candidates against tuberculosis with multidisciplinary protocol based non-conventional search' (scrIN-SILICO) project was 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 project aimed 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 methods.

The scrIN-SILICO project impacted the:

- Generation of a novel, broadly applicable in silico/in vitro screening technology that allows for the development of better chemotherapies, particularly addressing the problems multiple drug-resistance and toxicity due to low drug specificity.
- Increased competitiveness of both European academic research and European biotech and pharmaceutical companies.
- Result-orientated linkage between European academia and industry, aimed at increased transference of European scientific excellence into better products and processes.

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