Publications
Recent Publications in Molecular Design Group
| Author | Title | Year | Journal/Proceedings | Reftype | DOI/URL |
|---|---|---|---|---|---|
| Greene LM, Nathwani SM, Bright SA, Fayne D, Croke A, Gargliardi M, Mc Elligott AM, O'Connor L, Carr M, Keely NO, O'Boyle NM, Carroll P, Sarkadi B, Conneally E, Lloyd DG, Lawler M, Meegan MJ, Zisterer DM. | The vascular targeting agent Combretastatin-A4 and a novel cis-restricted {beta}-lactam analogue CA-432 induce apoptosis in human chronic myeloid leukemia cells and in ex vivo patient samples including those displaying multidrug resistance. | 2010 | Journal of Pharmacology & Experimental Therapeutics. | article | DOI |
| 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. | 2010 | Cancer Chemotherapy & Pharmacology Vol. 66(3), pp 585 - 96 |
article | DOI |
| Yang Y., Carta G., Peters B.M., Price T., O'Boyle N., Knox J.S.A., Fayne R., Williams D.C., Meegan J.M., Lloyd G.L. | 'tieredScreen' - Layered Virtual Screening Tool for the Identification of Novel | 2010 | Molecular Informatics Vol. 29(5), pp 421 - 430 |
article | DOI |
| Barrett, I., Carr, M., O'Boyle, N., Greene, L.M., Knox, A.J.S., Lloyd, D.G., Zisterer, D.M. & Meegan, M.J. | Lead identification of conformationally restricted benzoxepin type combretastatin analogs: synthesis, antiproliferative activity, and tubulin effects. | 2010 | J Enzyme Inhib Med Chem Vol. 25(2), pp. 180-194 |
article | DOI URL |
| Onnis, V., Kinsella, G.K., Carta, G., Jagoe, W.N., Price, T., Williams, D.C., Fayne, D. & Lloyd, D.G. | Virtual Screening for the Identification of Novel Nonsteroidal Glucocorticoid Modulators. | 2010 | J Med Chem | article | DOI URL |
| Cloonan, S.M., Keating, J.J., Butler, S.G., Knox, A.J.S., Jørgensen, A.M., Peters, G.H., Rai, D., Corrigan, D., Lloyd, D.G., Williams, D.C. & Meegan, M.J. | Synthesis and serotonin transporter activity of sulphur-substituted alpha-alkyl phenethylamines as a new class of anticancer agents. | 2009 | Eur J Med Chem Vol. 44(12), pp. 4862-4888 |
article | DOI URL |
| Knox, A.J.S., Price, T., Pawlak, M., Golfis, G., Flood, C.T., Fayne, D., Williams, D.C., Meegan, M.J. & Lloyd, D.G. | 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. | 2009 | J Med Chem Vol. 52(8), pp. 2177-2180 |
article | DOI URL |
| Nathwani, S.-M., Butler, S., Fayne, D., McGovern, N.N., Sarkadi, B., Meegan, M.J., Lloyd, D.G., Campiani, G., Lawler, M., Williams, D.C. & Zisterer, D.M. | Novel microtubule-targeting agents, pyrrolo-1,5-benzoxazepines, induce apoptosis in multi-drug-resistant cancer cells. | 2009 | Cancer Chemother Pharmacol | article | DOI URL |
| Veith, H., Southall, N., Huang, R., James, T., Fayne, D., Artemenko, N., Shen, M., Inglese, J., Austin, C.P., Lloyd, D.G. & Auld, D.S. | Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries. | 2009 | Nat Biotechnol Vol. 27(11), pp. 1050-1055 |
article | DOI URL |
| Onnis, V., Kinsella, G.K., Carta?, G., Fayne?, D. & Lloyd?, D.G. | Rational structure-based drug design and optimization in the ligand-binding domain of the glucocorticoid receptor-? | 2009 | Future Medicinal Chemistry Vol. 1(2), pp. 345-359 |
article | |
| 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-? | 2009 | Future Medicinal Chemistry Vol. 1(3), pp. 483-499 |
article | DOI |
| Barrett, I., Meegan, M.J., Hughes, R.B., Carr, M., Knox, A.J.S., Artemenko, N., Golfis, G., Zisterer, D.M. & Lloyd, D.G. | Synthesis, biological evaluation, structural-activity relationship, and docking study for a series of benzoxepin-derived estrogen receptor modulators. | 2008 | Bioorg Med Chem Vol. 16(21), pp. 9554-9573 |
article | DOI URL |
| Meegan, M.J., Carr, M., Knox, A.J.S., Zisterer, D.M. & Lloyd, D.G. | Beta-lactam type molecular scaffolds for antiproliferative activity: synthesis and cytotoxic effects in breast cancer cells. | 2008 | J Enzyme Inhib Med Chem Vol. 23(5), pp. 668-685 |
article | DOI URL |
| Knox, A.J.S., Yang, Y., Lloyd, D.G. & Meegan, M.J. | Virtual screening of the estrogen receptor | 2008 | Expert Opinion on Drug Discovery Vol. 3(8), pp. 853-866 |
article | DOI |
| Agrafiotis, D.K., Bandyopadhyay, D., Carta, G., Knox, A.J.S. & Lloyd, D.G. | On the effects of permuted input on conformational sampling of drug-like molecules: an evaluation of stochastic proximity embedding. | 2007 | Chem Biol Drug Des Vol. 70(2), pp. 123-133 |
article | DOI URL |
| Carta, G., Knox, A.J.S. & Lloyd, D.G. | Unbiasing scoring functions: a new normalization and rescoring strategy. | 2007 | J Chem Inf Model Vol. 47(4), pp. 1564-1571 |
article | DOI URL |
| Knox, A.J.S., Meegan, M.J., Sobolev, V., Frost, D., Zisterer, D.M., Williams, D.C. & Lloyd, D.G. | Target specific virtual screening: optimization of an estrogen receptor screening platform. | 2007 | J Med Chem Vol. 50(22), pp. 5301-5310 |
article | DOI URL |
| Larbig, G., Pickhardt, M., Lloyd, D.G., Schmidt, B. & Mandelkow, E. | Screening for inhibitors of tau protein aggregation into Alzheimer paired helical filaments: a ligand based approach results in successful scaffold hopping. | 2007 | Curr Alzheimer Res Vol. 4(3), pp. 315-323 |
article | |
| Meegan, M.J., Barrett, I., Zimmermann, J., Knox, A.J.S., Zisterer, D.M. & Lloyd, D.G. | Benzothiepin-derived molecular scaffolds for estrogen receptor modulators: synthesis and antagonistic effects in breast cancer cells. | 2007 | J Enzyme Inhib Med Chem Vol. 22(5), pp. 655-666 |
article | DOI URL |
| Smith, H.M., Knox, A.J.S., Zisterer, D.M., Lloyd, D.G. & Meegan, M.J. | Flexible estrogen receptor modulators: synthesis, biochemistry and molecular modeling studies for 3-benzyl-4,6-diarylhex-3-ene and 3,4,6-triarylhex-3-ene derivatives. | 2007 | Med Chem Vol. 3(2), pp. 135-155 |
article | |
| Carta, G., Onnis, V., Knox, A.J.S., Fayne, D. & Lloyd, D.G. | Permuting input for more effective sampling of 3D conformer space. | 2006 | J Comput Aided Mol Des Vol. 20(3), pp. 179-190 |
article | DOI URL |
| Knox, A.J.S., Meegan, M.J. & Lloyd, D.G. | Estrogen receptors: molecular interactions, virtual screening and future prospects. | 2006 | Curr Top Med Chem Vol. 6(3), pp. 217-243 |
article | |
| Lloyd, D.G., Golfis, G., Knox, A.J.S., Fayne, D., Meegan, M.J. & Oprea, T.I. | Oncology exploration: charting cancer medicinal chemistry space. | 2006 | Drug Discov Today Vol. 11(3-4), pp. 149-159 |
article | DOI URL |
| Lloyd, D.G., Smith, H.M., O'Sullivan, T., Knox, A.S., Zisterer, D.M. & Meegan, M.J. | Antiestrogenically active 2-benzyl-1,1-diarylbut-2-enes: synthesis, structure-activity relationships and molecular modeling study for flexible estrogen receptor antagonists. | 2006 | Med Chem Vol. 2(2), pp. 147-168 |
article | |
| Kelly, J.A., Scalabrino, G.A., Slator, G.R., Cullen, A.A., Gilmer, J.F., Lloyd, D.G., Bennett, G.W., Bauer, K., Tipton, K.F. & Williams, C.H. | Structure-activity studies with high-affinity inhibitors of pyroglutamyl-peptidase II. | 2005 | Biochem J Vol. 389(Pt 2), pp. 569-576 |
article | DOI URL |
| Knox, A.J.S., Meegan, M.J., Carta, G. & Lloyd, D.G. | Considerations in compound database preparation--"hidden" impact on virtual screening results. | 2005 | J Chem Inf Model Vol. 45(6), pp. 1908-1919 |
article | DOI URL |
| Lloyd, D.G., Smith, H.M., O'Sullivan, T., Zisterer, D.M. & Meegan, M.J. | Synthesis, structure-activity relationships and antagonistic effects in human MCF-7 breast cancer cells of flexible estrogen receptor modulators. | 2005 | Med Chem Vol. 1(4), pp. 335-353 |
article | |
| Meegan, M.J. & Lloyd, D.G. | Understanding the Molecular Mechanism of Action of Estrogen Receptor Modulators | 2005 | Frontiers in Medicinal Chemistry - Online Vol. 2(1), pp. 183-231 |
article | DOI URL |
| Aherne, A., Kennan, A., Kenna, P.F., McNally, N., Lloyd, D.G., Alberts, I.L., Kiang, A.-S., Humphries, M.M., Ayuso, C., Engel, P.C., Gu, J.J., Mitchell, B.S., Farrar, G.J. & Humphries, P. | On the molecular pathology of neurodegeneration in IMPDH1-based retinitis pigmentosa. | 2004 | Hum Mol Genet Vol. 13(6), pp. 641-650 |
article | DOI URL |
| Dean, P.M., Lloyd, D.G. & Todorov, N.P. | De novo drug design: integration of structure-based and ligand-based methods. | 2004 | Curr Opin Drug Discov Devel Vol. 7(3), pp. 347-353 |
article | |
| Lloyd, D.G., García-Sosa, A.T., Alberts, I.L., Todorov, N.P. & Manceral, R.L. | The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models. | 2004 | J Comput Aided Mol Des Vol. 18(2), pp. 89-100 |
article | |
| Lloyd, D.G., Buenemann, C.L., Todorov, N.P., Manallack, D.T. & Dean, P.M. | Scaffold hopping in de novo design. Ligand generation in the absence of receptor information. | 2004 | J Med Chem Vol. 47(3), pp. 493-496 |
article | DOI URL |
| Lloyd, D.G., Hughes, R.B., Zisterer, D.M., Williams, D.C., Fattorusso, C., Catalanotti, B., Campiani, G. & Meegan, M.J. | Benzoxepin-derived estrogen receptor modulators: a novel molecular scaffold for the estrogen receptor. | 2004 | J Med Chem Vol. 47(23), pp. 5612-5615 |
article | DOI URL |
| Meegan, M.J. & Lloyd, D.G. | Advances in the science of estrogen receptor modulation. | 2003 | Curr Med Chem Vol. 10(3), pp. 181-210 |
article | |
| McNally, N., Kenna, P.F., Rancourt, D., Ahmed, T., Stitt, A., Colledge, W.H., Lloyd, D.G., Palfi, A., O'Neill, B., Humphries, M.M., Humphries, P. & Farrar, G.J. | Murine model of autosomal dominant retinitis pigmentosa generated by targeted deletion at codon 307 of the rds-peripherin gene. | 2002 | Hum Mol Genet Vol. 11(9), pp. 1005-1016 |
article | |
| Quigley, J.M. & Lloyd, D.G. | A topological study of prodrugs of 5-fluorouracil. | 2002 | Int J Pharm Vol. 231(2), pp. 241-251 |
article | |
| Perry, N., Lloyd, D., Todorov, N. & Alberts, I. | The use of ligand-based site models in virtual high-throughput screening | 2002 | Vol. Euroqsar 2002 Designing Drugs and Crop Protectants: Processes, Problems and Solutions, pp. 68-72. |
book | |
| Lloyd, D.G., Perry, N.C., Todorov, N.P., de Esch, I.J.P. & Alberts, I.L. | CINF 15 : Quasi2: Virtual site model derivation and application to lead identification | 2002 | 224th ACS National Meeting, Boston, MA, Fall, | conference | |
| Lloyd, D.G., Perry, N.P., , N.T., Alberts, I. & Esch, I.D. | Virtual site model derivation and application to lead identification | 2002 | article | ||
| Howarth, J. & Lloyd, D.G. | Redox systems as conduits for antimalarial compounds. | 2001 | J Antimicrob Chemother Vol. 47(1), pp. 122-124 |
article | |
| Meegan, M.J., Hughes, R.B., Lloyd, D.G., Williams, D.C. & Zisterer, D.M. | Ethyl side-chain modifications in novel flexible antiestrogens--design, synthesis and biological efficacy in assay against the MCF-7 breast tumor cell line. | 2001 | Anticancer Drug Des Vol. 16(1), pp. 57-69 |
article | |
| Meegan, M.J., Hughes, R.B., Lloyd, D.G., Williams, D.C. & Zisterer, D.M. | Flexible estrogen receptor modulators: design, synthesis, and antagonistic effects in human MCF-7 breast cancer cells. | 2001 | J Med Chem Vol. 44(7), pp. 1072-1084 |
article | |
| Howarth, J. & Lloyd, D.G. | Simple 1,2-aminoalcohols as strain-specific antimalarial agents. | 2000 | J Antimicrob Chemother Vol. 46(4), pp. 625-628 |
article | |
| Lloyd, D.G. & Meegan, M.J. | Recent advances in estrogen receptor antagonists. | 2000 | IDrugs Vol. 3(6), pp. 632-642 |
article | |
| Howarth, J., Lloyd, D.G. & McCormac, P. | A convenient one-pot synthesis of 1,2-aminoalcohols. | 1998 | Synthetic Communications Vol. 28(15), pp. 2751?2759Synthetic Communications |
article | DOI |
Created by JabRef on 09/04/2010.
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Selection of Posters
- Rational Discovery and Identification of New Lead Molecules Active on PPAR gamma using Flexible Docking (139 Kb)
- Rational Discovery for identification of new lead PPAR gamma agonists using rigid docking and a focused consensus scoring function (279 Kb)
- Identification of Estrogen receptor modulators using virtual screening (Drug discovery acceleration & Lead Optimization) (1.8 Mb)
- Permuting input for more effective sampling of 3D conformer space (266 Kb)
- Development and validation of a virtual high-throughput screening protocol for estrogen receptor antagonists (87 Kb)
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List of Patents
WO-02066415
Non steroidal modulators of estrogen receptors.
US-60/948607
Selective Estrogen Receptor Modulators.
US-2002161007
Non steroidal modulators of estrogen receptors.
EP 06022992.9
Thiazole hydrazides for treatment of neurodegenerative diseases.
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