Main Area of Interest
My main research field is focused on Nuclear Receptors and in particular on the Peroxisome Proliferator Activated Receptor gamma (PPARg), which activation has shown to be clinically important for the treatment of diseases such as type II Diabetes. Hence, the main aim is to develop a focused protocol for the discovery of new lead molecules showing agonist activity for this receptor. This is achieved through a multi step protocol comprising different phases: a pre-process stage where large libraries of compounds are narrowed down using QSAR techniques, Bayesian models and general/focused drug-like filters. High throughput screening is then carried out primarily using rigid and flexible guided docking software. Scoring and re-ranking of hits is then accomplished through a re-weighting procedure where empirical scoring functions are “tuned” and “trained” to identify putative PPAR gamma agonists. The hits are then biologically tested and evaluated.
History:
CTF (UNICA '00)MSc. (UNICA '02)
PhD (TCD '08)
Post Doctoral Fellow (Oct 2008-Current)
Publications
8) Yidong Yang, Giorgio Carta, Martin Peters, Trevor Price, Niamh O'Boyle, Andrew Knox, Darren Fayne, D. Clive Williams, Mary Meegan, David G. Lloyd
tieredScreen - layered virtual screening tool for the identification of novel Estrogen Receptor Alpha modulators.
Molecular Informatics.Molecular Informatics. 2010, 29, 421-430 [Read]
7) Valeria Onnis, Gemma K. Kinsella, Giorgio Carta, William N. Jagoe, Trevor Price, D. Clive Williams, Darren Fayne and David G. Lloyd
Virtual Screening for the identification of novel non-steroidal Glucocorticoid Modulators.
Journal of Medicinal Chemistry. 2010, ASAP [Read]
6) Valeria Onnis, Gemma K. Kinsella, Giorgio Carta, Darren Fayne, David G. Lloyd
Rational Ligand Based Virtual Screening and Structure Activity Relationship Studies in the Ligand Binding Domain of the Glucocorticoid Receptor-α.
Future Medicinal Chemistry. 2009, 1, 483-499. [Read]
5) Valeria Onnis, Gemma K. Kinsella, Giorgio Carta, Darren Fayne, David G. Lloyd
Rational structure-based drug design and optimization in the ligand-binding domain of the glucocorticoid receptor-α.
Future Medicinal Chemistry. 2009, 1, 345-359. [Read]
4) Agrafiotis DK, Bandyopadhyay D, Carta G, Knox AJ, Lloyd DG.
On the effects of permuted input on conformational sampling of drug-like molecules: an evaluation of stochastic proximity embedding.
Chem Biol Drug Des. 2007, 70, 123-33. [Read] [PMID: 17683373]
3) Carta G, Knox AJ, Lloyd DG.
Unbiasing scoring functions: a new normalization and rescoring strategy.
J Chem Inf Model. 2007, 47, 1564-71. [Read] [PMID: 17552493]
2) Carta G, Onnis V, Knox AJ, Fayne D, Lloyd DG.
Permuting input for more effective sampling of 3D conformer space.
Comput Aided Mol Des. 2006, 20, 179-90. [Read] [PMID: 16841235]
1) Knox AJ, Meegan MJ, Carta G, Lloyd DG.
Considerations in compound database preparation “hidden” impact on virtual screening results.
J Chem Inf Model. 2005, 45, 1908-19. [Read] [PMID: 16841235]
< Back to people
^ Back to Top