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Contributions of Computational Chemistry and Biophysical Techniques to Fragment-Based Drug Discovery

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In the last decade, fragment-based drug discovery (FBDD) has evolved from a novel approach in the search of new hits to a valuable alternative to the high-throughput screening (HTS) campaigns of many pharmaceutical companies. The increasing relevance of FBDD in the drug discovery universe has been concomitant with an implementation of the biophysical techniques used for the detection of weak inhibitors, e.g. NMR, X-ray crystallography or surface plasmon resonance (SPR). At the same time, computational approaches have also been progressively incorporated into the FBDD process and nowadays several computational tools are available. These stretch from the filtering of huge chemical databases in order to build fragment-focused libraries comprising compounds with adequate physicochemical properties, to more evolved models based on different in silico methods such as docking, pharmacophore modelling, QSAR and virtual screening. In this paper we will review the parallel evolution and complementarities of biophysical techniques and computational methods, providing some representative examples of drug discovery success stories by using FBDD.
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Keywords: Computational chemistry; X-ray crystallography; fluorescence-based thermal shift assay; fragment-based screening; isothermal titration calorimetry; mass spectrometry; nuclear magnetic resonance spectroscopy; surface plasmon resonance

Document Type: Research Article

Affiliations: Structural Biology Laboratory,Centro de Investigacion Principe Felipe, Avda. Autopista del Saler 16, E-46012 Valencia, Spain.

Publication date: 2010-06-01

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