Main Area of Interest
Target- and ligand-based virtual screening has become an essential resource-saving technique that has been successfully applied to the drug discovery process. My current research interest within the MDG, is focused on the discovery of non steroidal modulators of the Glucocorticoid Receptor through several techniques based on the analysis of X-ray co-crystal structural data and experimentally determined ligand binding affinities.Thus, screening of commercially available databases is performed through a Pharmacophore built on known binding modes, and qualitative structure-activity relationship (QSAR) analysis is applied in order to focus on ligands, regardless of chemotype, with similar features that are responsible for the biological activity. Rigid exhaustive docking algorithms followed by consensus scoring is then used to prioritise the hits for biological evaluation
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