Main Area of Interest
My current research is split threefold:1. VS (Virtual Screening) using both receptor & ligand based techniques for
identification of Estrogen Receptor modulators, HSP90 inhibitors and also
Tubulin inhibitors.
2. Optimisation of potency of leads identified through Virtual Combinatorial
3B library generation and screening.
3. Use of QSAR and other methods to optimise hits in parallel.
Publications:
Carta G, Onnis V, Knox AJ, Fayne D, Lloyd DG.
Permuting input for more effective sampling of 3D conformer space. J Comput Aided Mol Des. 2006 Jul 14; [Epub ahead of print]
Lloyd DG, Smith HM, O'Sullivan T, Knox AS, Zisterer DM, Meegan MJ.
Antiestrogenically active 2-benzyl-1,1-diarylbut-2-enes: synthesis, structure-activity relationships and molecular modeling study for flexible estrogen receptor antagonists.
Med Chem. 2006 Mar;2(2):147-68.
Lloyd DG, Golfis G, Knox AJ, Fayne D, Meegan MJ, Oprea TI.
Oncology exploration: charting cancer medicinal chemistry space.
Drug Discov Today. 2006 Feb;11(3-4):149-59. Review.
Knox AJ, Meegan MJ, Lloyd DG.
Estrogen receptors: molecular interactions, virtual screening and future
prospects.
Curr Top Med Chem. 2006;6(3):217-43. Review.
Knox AJ, Meegan MJ, Carta G, Lloyd DG.
Considerations in compound database preparation--"hidden" impact on virtual
screening results. J Chem Inf Model. 2005 Nov-Dec;45(6):1908-19.
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