Main Area of Interest
July 2005-Current. Trinity College Dublin. I have been working as a Senior Postdoctoral Researcher and managing the Molecular Design Group (MDG). I've lectured to PhD, MSc, 3rd and 4th year undergraduate students on chemistry &sd; computational drug discovery, ran CADD laboratories and am involved with preparing and lecturing on a Structural Biochemistry course. I've also written a number of grant proposals and negotiated software agreements with targeted suppliers. My own research focuses on applying structure-based drug design to the design of hexapeptidic inhibitors of enzymes. Recently I've been applying LBDD techniques to a tetrapeptide motif, in collaboration with researchers in Queens University Belfast, with the aim of designing a small molecule peptidomemetics in the area of oncology.
April 2003-March 2005. Solvay Pharmaceuticals GmbH, Hannover, Germany. I worked closely with Medicinal Chemists in the Gastroenterology (neurokinin and opioid) and Antiarrhythmic (potassium ion channels) program lines as CADD support to the drug discovery process. This involved multiple weekly meetings with head lab chemists to discuss potential modifications to lead compounds and proposed new core structures for improved binding to our targets of interest. I presented my results at monthly Discovery Team Meetings where researchers in other areas of the drug discovery process, analysts, pharmacologists, toxicologists, etc., also discussed their findings.
Publications
14) Yidong Yang, Giorgio Carta, Martin B. 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]
13) 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, in print [Read]
12) Cloonan SM, Drozgowska A, Fayne, D, Williams DC.
The antidepressants maprotiline and fluoxetine have potent selective antiproliferative effects against Burkitt lymphoma independently of the norepinephrine and serotonin transporters.
Leukemia & lymphoma, 2010, 51, 523-39 [Read]
11) Nathwani SM, Butler S, Fayne, D, McGovern NN, Sarkadi B, Meegan MJ, Lloyd DG, Campiani G, Lawler M, Williams DC, Zisterer DM.
Novel microtubule-targeting agents, pyrrolo-1,5-benzoxazepines, induce apoptosis in multi-drug-resistant cancer cells.
Cancer Chemother Pharmacol. 2009 [Read]
10) Veith H, Southall N, Huang R, James T, Fayne, D, Artemenko N, Shen M, Inglese J, Austin CP, Lloyd DG, Auld DS.
Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries.
Nat Biotechnol. 2009 27(11):1050-1055 [Read]
9) Onnis, V., Kinsella, G.K., Carta, G., Fayne, D., Lloyd D.G.
Rational Structure Based Drug Design and Optimisation in the Ligand Binding Domain of the Glucocorticoid Receptor α.
Future Medicinal Chemistry, 2009, 1(2): 345-359 [Read]
8) Onnis, V., Kinsella, G.K., Carta, G., Fayne, D., Lloyd D.G.
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(3): 483-499 [Read]
7) Knox AJ, Price T, Pawlak M, Golfis G, Flood CT, Fayne, D, Williams DC, Meegan MJ, Lloyd DG.
Integration of ligand and structure-based virtual screening for the identification of the first dual targeting agent for heat shock protein 90 (Hsp90) and tubulin.
J Med Chem. 2009, (8):2177-2180 [Read]
6) Carta G., Onnis V., Knox A.J.S., Fayne, D., Lloyd D.G.
Permuting input for more effective sampling of 3D conformer space.
Journal of Computer-Aided Molecular Design 2006, 20 (3), 179-190 [Read]
5) Lloyd D.G., Golfis G., Knox A.S., Fayne, D., Meegan M.J., Oprea T.I.
Oncology Exploration: Charting Cancer Medicinal Chemistry Space.
Drug Discovery Today, 2006, 11, (3/4), 149-159 [Read]
4) Kane, P., Kincaid, K., Fayne, D., Diamond, D. and McKervey, M.A.
Modelling metal complexes of calixarene esters and phosphine oxides using molecular mechanics.
Journal of Molecular Modeling, 2000, 6, 272-281 [Read]
3) Kane, P., Fayne, D. , Diamond, D., Bell, S.E.J. and McKervey, M.A.
Modelling of the sodium complex of a calixarene tetraester in the 1,3-alternate conformation.
Journal of Molecular Modeling, 1998, 4, 259-267 [Read]
2) Bell, S.E.J., McKervey, M.A., Fayne, D. , Kane, P. and Diamond, D.
Molecular modelling of calixarenes with group 1 metal ions.
Journal of Molecular Modeling, 1998, 4, 44-52 [Read]
1) Howarth, J., Hanlon, K., Fayne, D. and McCormac, P.
Moisture stable dialkylimidazolium salts as heterogeneous and homogeneous Lewis acids in the Diels-Alder reaction.
Tetrahedron Letters, 1997, 38, 17, 3097-3100 [Read]
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