Search Results - "Demeter, David A."

From UK-2A to florylpicoxamid: Active learning to identify a mimic of a macrocyclic natural product by Cleves, Ann E., Jain, Ajay N., Demeter, David A., Buchan, Zachary A., Wilmot, Jeremy, Hancock, Erin N.

“…Scaffold replacement as part of an optimization process that requires maintenance of potency, desirable biodistribution, metabolic stability, and…”
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Discovery of highly insecticidal synthetic spinosyn mimics – CAMD enabled de novo design simplifying a complex natural product by Sparks, Thomas C, Crouse, Gary D, Demeter, David A, Samaritoni, Geno, McLeod, Casandra L

“…Simplifying complex natural products: Computer modeling‐based design leads to highly insecticidal, chemically simpler synthetic mimics of the spinosyn natural…”
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De Novo Design of Potent, Insecticidal Synthetic Mimics of the Spinosyn Macrolide Natural Products by Crouse, Gary D., Demeter, David A., Samaritoni, Geno, McLeod, Casandra L., Sparks, Thomas C.

“…New insect pest control agents are needed to meet the demands to feed an expanding global population, to address the desire for more environmentally-friendly…”
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Synthesis and Insecticidal Activity of Spinosyns with C9‑O‑Benzyl Bioisosteres in Place of the 2′,3′,4′-Tri‑O‑methyl Rhamnose by Oliver, M. Paige, Crouse, Gary D, Demeter, David A, Sparks, Thomas C

“…The spinosyns are fermentation-derived natural products active against a wide range of insect pests. They are structurally complex, consisting of two sugars…”
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Protocol for determining enantioselective binding of chiral analytes on chiral chromatographic surfaces by Lipkowitz, Kenny B, Demeter, David A, Zegarra, Richard, Larter, Raima, Darden, Thomas

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Dihydropiperazine Neonicotinoid Compounds. Synthesis and Insecticidal Activity by Samaritoni, Jack G, Demeter, David A, Gifford, James M, Watson, Gerald B, Kempe, Margaret S, Bruce, Timothy J

“…Syntheses of various isomeric dihydropiperazines can be approached successfully by taking advantage of the regioselective monothionation of their respective…”
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Enantioselective binding of 2,2,2-trifluoro-1-(9-anthryl)ethanol on a chiral stationary phase: a theoretical study by Lipkowitz, Kenny B, Demeter, David A, Parish, Carol A, Darden, Thomas

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Cover Image, Volume 75, Issue 2 by Sparks, Thomas C, Crouse, Gary D, Demeter, David A, Samaritoni, Geno, McLeod, Casandra L

“…The front cover image is based on the Spotlight Discovery of highly insecticidal synthetic spinosyn mimics ‐ CAMD enabled de novo design simplifying a complex…”
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A novel synthesis of xanthines: support for a new binding mode for xanthines with respect to adenosine at adenosine receptors by Peet, Norton P, Lentz, Nelsen L, Meng, Elaine C, Dudley, Mark W, Ogden, Ann Marie L, Demeter, David A, Weintraub, Herschel J. R, Bey, Philippe

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Synthesis of Chiral Hydroxylated Quinolizidines via Vinylogous Bischler-Napieralski Nitrilium Ion Cyclizations by Marquart, Angela L, Podlogar, Brent L, Huber, Edward W, Demeter, David A, Peet, Norton P, Weintraub, Herschel J. R, Angelastro, Michael R

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The Local Minima Method (LMM) of Pharmacophore Determination:  A Protocol for Predicting the Bioactive Conformation of Small, Conformationally Flexible Molecules by Demeter, David A, Weintraub, Herschel J. R, Knittel, James J

“…Software has been developed for potential energy surface analysis and the local minima method of pharmacophore determination. LMM is rigorous and systematic…”
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Multisubstrate Inhibition of 4-Hydroxybenzoate 3-Monooxygenase by Salituro, Francesco G, Demeter, David A, Weintraub, Herschel J. R, Lippert, Bruce J, Resvick, Robert J, McDonald, Ian A

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1-(Thienylalkyl)imidazole-2(3H)-thiones as potent competitive inhibitors of dopamine .beta.-hydroxylase by McCarthy, James R, Matthews, Donald P, Broersma, Robert J, McDermott, Roger D, Kastner, Philip R, Hornsperger, Jean Marie, Demeter, David A, Weintraub, Herschel J. R, Whitten, Jeffrey P

“…1-(2-Thienylalkyl)imidazole-2(3H)-thiones (5a-k) are competitive inhibitors of dopamine beta-hydroxylase (DBH) and demonstrate the utility of thiophene in the…”
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Conformational analysis of the endogenous μ-opioid agonist endomorphin-1 using NMR spectroscopy and molecular modeling by Podlogar, Brent L., Paterlini, M.Germana, Ferguson, David M., Leo, Gregory C., Demeter, David A., Brown, Frank K., Reitz, Allen B.

“…Endomorphin-1 (Tyr-Pro-Trp-Phe-NH 2) is a highly selective and potent agonist of the μ-opioid receptor. To identify structural attributes unique to this opioid…”
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Molecular design and modeling of protein-heparin interactions by Cardin, A D, Demeter, D A, Weintraub, H J, Jackson, R L

“…The methods and approaches taken to investigate heparin-apoE peptide interactions have involved a series of steps, including (1) identification of the…”
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Development and application of potential energy surface analysis and the local minima method of pharmacophore determination by Demeter, David A

“…Computer assisted drug design is a commonly used technique in the pharmaceutical industry today. One methodology which has been applied with great success is…”
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Synthesis and evaluation of 4-(N,N-diarylamino)piperidines with high selectivity to the delta-opioid receptor: a combined 3D-QSAR and ligand docking study by Podlogar, B L, Poda, G I, Demeter, D A, Zhang, S P, Carson, J R, Neilson, L A, Reitz, A B, Ferguson, D M

“…A series of 4-(N,N-diarylamino)piperidines are synthesized and evaluated for high affinity binding and selectivity to the delta-opioid receptor using a…”
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