Structure-based development of target-specific compound libraries

ORRY, ANDREW J.; ABAGYAN, RUBEN A.; CAVASOTTO, CLAUDIO N.

DRUG DISCOVERY TODAY

ELSEVIER SCI LTD

Año: 2006 vol. 11 p. 261 - 266

1359-6446

The success or failure of a small-molecule drug discovery project ultimately lies in the choice of the scaffolds to be screened – chosen from among the many millions of available compounds. Therefore, the methods used to design compound screening libraries are key for the development of new drugs that target a wide range of diseases. Currently, there is a trend towards the construction of receptor-structure-based focused libraries. Recent advances in high-throughput computational docking, NMR and crystallography have facilitated the development of these libraries. A structure-based target-specific library can save time and money by reducing the number of compounds to be experimentally tested, also improving the drug discovery success rate by identifying more-potent and specific binders. The discovery of new therapeutics can be expedited by the design of structure-based, target specific libraries that can save time and money and can also lead to the discovery of ligands with higher potency and selectivity.