Search Results - "O'Boyle, M"

cclib: A library for package-independent computational chemistry algorithms by O'boyle, Noel M., Tenderholt, Adam L., Langner, Karol M.

“…There are now a wide variety of packages for electronic structure calculations, each of which differs in the algorithms implemented and the output format. Many…”
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Synthesis and Biochemical Evaluation of 3‑Phenoxy-1,4-diarylazetidin-2-ones as Tubulin-Targeting Antitumor Agents by Greene, Thomas F, Wang, Shu, Greene, Lisa M, Nathwani, Seema M, Pollock, Jade K, Malebari, Azizah M, McCabe, Thomas, Twamley, Brendan, O’Boyle, Niamh M, Zisterer, Daniela M, Meegan, Mary J

“…Structure–activity relationships for a series of 3-phenoxy-1,4-diarylazetidin-2-ones were investigated, leading to the discovery of a number of potent…”
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Using Matched Molecular Series as a Predictive Tool To Optimize Biological Activity by O’Boyle, Noel M, Boström, Jonas, Sayle, Roger A, Gill, Adrian

“…A matched molecular series is the general form of a matched molecular pair and refers to a set of two or more molecules with the same scaffold but different R…”
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Designed multiple ligands for cancer therapy by O'Boyle, N M, Meegan, M J

“…The concept of a single chemical entity with desirable activity at more than one biological target is an attractive one. Increasingly, multiple complex…”
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Open Babel: An open chemical toolbox by O'Boyle, Noel M, Banck, Michael, James, Craig A, Morley, Chris, Vandermeersch, Tim, Hutchison, Geoffrey R

“…Background A frequent problem in computational modeling is the interconversion of chemical structures between different formats. While standard interchange…”
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Total Synthesis and Stereochemical Assignment of (−)-Ushikulide A by Trost, Barry M, O’Boyle, Brendan M, Hund, Daniel

“…We report the determination of the full stereostructure of (−)-ushikulide A (1), a spiroketal containing macrolide by total synthesis. Ushikulide A (1) was…”
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Lead Optimization of Benzoxepin-Type Selective Estrogen Receptor (ER) Modulators and Downregulators with Subtype-Specific ERα and ERβ Activity by O’Boyle, Niamh M, Barrett, Irene, Greene, Lisa M, Carr, Miriam, Fayne, Darren, Twamley, Brendan, Knox, Andrew J. S, Keely, Niall O, Zisterer, Daniela M, Meegan, Mary J

“…Estrogen receptor α (ERα) is an important target for the design of drugs such as tamoxifen (2a) and fulvestrant (5). Three series of ER-ligands based on the…”
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Synthesis and Evaluation of Azetidinone Analogues of Combretastatin A-4 as Tubulin Targeting Agents by O’Boyle, Niamh M, Carr, Miriam, Greene, Lisa M, Bergin, Orla, Nathwani, Seema M, McCabe, Thomas, Lloyd, David G, Zisterer, Daniela M, Meegan, Mary J

“…The synthesis and antiproliferative activity of a new series of rigid analogues of combretastatin A-4 are described which contain the 1,4-diaryl-2-azetidinone…”
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Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential by Peter, Sonja, Siragusa, Lydia, Thomas, Morgan, Palomba, Tommaso, Cross, Simon, O’Boyle, Noel M., Bajusz, Dávid, Ferenczy, György G., Keserű, György M., Bottegoni, Giovanni, Bender, Brian, Chen, Ijen, De Graaf, Chris

“…The steadily growing number of experimental G-protein-coupled receptor (GPCR) structures has revealed diverse locations of allosteric modulation, and yet few…”
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β‑Lactam Estrogen Receptor Antagonists and a Dual-Targeting Estrogen Receptor/Tubulin Ligand by O’Boyle, Niamh M, Pollock, Jade K, Carr, Miriam, Knox, Andrew J. S, Nathwani, Seema M, Wang, Shu, Caboni, Laura, Zisterer, Daniela M, Meegan, Mary J

“…Twelve novel β-lactams were synthesized and their antiproliferative effects and binding affinity for the predominant isoforms of the estrogen receptor (ER),…”
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Exploiting Orthogonally Reactive Functionality: Synthesis and Stereochemical Assignment of (−)-Ushikulide A by Trost, Barry M, O’Boyle, Brendan M

“…In spite of the tremendous advances in modern spectroscopic methods, organic synthesis continues to play a pivotal role in elucidating the full structures of…”
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Topical Application of Metal Allergens Induces Changes to Lipid Composition of Human Skin by Knox, Sophie, Hagvall, Lina, Malmberg, Per, O'Boyle, Niamh M.

“…Lipids are an important constituent of skin and are known to be modified in many skin diseases including psoriasis and atopic dermatitis. The direct effects of…”
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Confab - Systematic generation of diverse low-energy conformers by O'Boyle, Noel M, Vandermeersch, Tim, Flynn, Christopher J, Maguire, Anita R, Hutchison, Geoffrey R

“…Background Many computational chemistry analyses require the generation of conformers, either on-the-fly, or in advance. We present Confab, an open source…”
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Quantifying graft impingement in anterior cruciate ligament reconstruction by Wilson, W.T., Hopper, G.P., O'Boyle, M., Henderson, L., Blyth, M.J.G.

“…•ACL graft impingement is highly prevalent, despite satisfactory tunnel positioning.•Can be anticipated by measuring notch dimensions on preoperative MRI…”
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Potent Quinoline-Containing Combretastatin A-4 Analogues: Design, Synthesis, Antiproliferative, and Anti-Tubulin Activity by Ibrahim, Tarek S, Hawwas, Mohamed M, Malebari, Azizah M, Taher, Ehab S, Omar, Abdelsattar M, O'Boyle, Niamh M, McLoughlin, Eavan, Abdel-Samii, Zakaria K, Elshaier, Yaseen A M M

“…A novel series of quinoline derivatives of combretastatin A-4 incorporating rigid hydrazone and a cyclic oxadiazole linkers were synthesized and have…”
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Incorporation of a chiral gem-disubstituted nitrogen heterocycle yields an oxazolidinone antibiotic with reduced mitochondrial toxicity by Sun, Alexander W., Bulterys, Philip L., Bartberger, Michael D., Jorth, Peter A., O'Boyle, Brendan M., Virgil, Scott C., Miller, Jeff F., Stoltz, Brian M.

“…[Display omitted] gem-Disubstituted N-heterocycles are rarely found in drugs, despite their potential to improve the drug-like properties of small molecule…”
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The Structure and Immune Regulatory Implications of the Ubiquitin-Like Tandem Domain Within an Avian 2'-5' Oligoadenylate Synthetase-Like Protein by Shepard, Justin D, Freitas, Brendan T, Rodriguez, Sergio E, Scholte, Florine E M, Baker, Kailee, Hutchison, Madelyn R, Longo, Jaron E, Miller, Holden C, O'Boyle, Brady M, Tandon, Aarushi, Zhao, Peng, Grimsey, Neil J, Wells, Lance, Bergeron, Éric, Pegan, Scott D

“…Post-translational modification of host and viral proteins by ubiquitin and ubiquitin-like proteins plays a key role in a host's ability to mount an effective…”
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Bioactivation of cinnamic alcohol in a reconstructed human epidermis model and evaluation of sensitizing potency of the identified metabolites by Ndreu, Lorena, Carlsson, Josefine, Ponting, David J, Niklasson, Ida B, Stéen, E Johanna L, McHugh, Lukas, O'Boyle, Niamh M, Luthman, Kristina, Karlberg, Ann-Therese, Karlsson, Isabella

“…Cinnamic alcohol is a natural compound, widely used in fragrances, which can cause allergic contact dermatitis. Cinnamic alcohol lacks intrinsic reactivity and…”
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Development of a Flexible Strategy towards FR900482 and the Mitomycins by Trost, Barry M., O'Boyle, Brendan M., Torres, Wildeliz, Ameriks, Michael K.

“…FR900482 and the mitomycins are two intriguing classes of alkaloid natural products that have analogous biological mechanisms and obvious structural…”
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Application of 2D EXSY and qNMR Spectroscopy for Diastereomeric Excess Determination Following Chiral Resolution of β‐Lactams by McLoughlin, Eavan C., O'Brien, John E., Trujillo, Cristina, Meegan, Mary J., O'Boyle, Niamh M.

“…Trans‐β‐lactam isomers have garnered much attention as anti‐cancer microtubule targeting agents. Currently available synthetic methods are available for the…”
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