Identification of novel ERalpha antagonists
using a Tiered Virtual Screening Workflow.
Yidong Yang, Andrew J.S. Knox, Giorgio Carta, Martin Peters
Timothy James, Gemma K. Kinsella, Trevor Price, David G. Lloyd
In pubblication
Virtual Screening for the identification
of novel non-steroidal Glucocorticoid Modulators
Valeria Onnis, Gemma K. Kinsella, Giorgio Carta, William N. Jagoe,
Trevor Price, D. Clive Williams, Darren Fayne, David G. Lloyd
In pubblication
Rational Ligand Based Virtual Screening and Structure Activity Relationship
Studies in the Ligand Binding Domain of the Glucocorticoid Receptor
Valeria Onnis, Gemma K. Kinsella, Giorgio Carta, Darren Fayne, David G. Lloyd
June 2009, Vol. 1, No. 3, Pages 483-499
doi
Rational structure-based drug design and optimization
in the ligand-binding domain of the glucocorticoid receptor-α
Valeria Onnis, Gemma K. Kinsella, Giorgio Carta, Darren Fayne, David G. Lloyd
Future Med Chem 1 (2009) 345–359.
doi
On the effects of permuted input on conformational sampling of drug-like molecules:
an evaluation of stochastic proximity embedding.
Agrafiotis DK, Bandyopadhyay D, Carta G, Knox AJ, Lloyd DG.
Chem Biol Drug Des. 2007 Aug;70(2):123-33.
PMID: 17683373
Unbiasing scoring functions: a new normalization and rescoring strategy.
Carta G, Knox AJ, Lloyd DG.
J Chem Inf Model. 2007 Jul-Aug;47(4):1564-71. Epub 2007 Jun 7.
PMID: 17552493
Permuting input for more effective sampling of 3D conformer space.
Carta G, Onnis V, Knox AJ, Fayne D, Lloyd DG.
omput Aided Mol Des. 2006 Mar;20(3):179-90. Epub 2006 Jul 14.
PMID: 16841235
Considerations in compound database preparation
"hidden" impact on virtual screening results.
Knox AJ, Meegan MJ, Carta G, Lloyd DG.
J Chem Inf Model. 2005 Nov-Dec;45(6):1908-19.