Search Results - "Daeyaert, Frits"

Machine-learning approach to the design of OSDAs for zeolite beta by Daeyaert, Frits, Deem, Michael W.

“…We report a machine-learning strategy for design of organic structure directing agents (OSDAs) for zeolite beta. We use machine learning to replace a…”
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Enantiomerically enriched, polycrystalline molecular sieves by Brand, Stephen K., Schmidt, Joel E., Deem, Michael W., Daeyaert, Frits, Ma, Yanhang, Terasaki, Osamu, Orazov, Marat, Davis, Mark E.

“…Zeolite and zeolite-like molecular sieves are being used in a large number of applications such as adsorption and catalysis. Achievement of the long-standing…”
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Synthesis of Novel Diarylpyrimidine Analogues and Their Antiviral Activity against Human Immunodeficiency Virus Type 1 by Guillemont, Jerome, Pasquier, Elisabeth, Palandjian, Patrice, Vernier, Daniel, Gaurrand, Sandrine, Lewi, Paul J, Heeres, Jan, de Jonge, Marc R, Koymans, Lucien M. H, Daeyaert, Frits F. D, Vinkers, Maarten H, Arnold, Eddy, Das, Kalyan, Pauwels, Rudi, Andries, Koen, de Béthune, Marie-Pierre, Bettens, Eva, Hertogs, Kurt, Wigerinck, Piet, Timmerman, Philip, Janssen, Paul A. J

“…This paper reports the synthesis and the antiviral properties of new diarylpyrimidine (DAPY) compounds as nonnucleoside reverse transcriptase inhibitors…”
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In Search of a Novel Anti-HIV Drug:  Multidisciplinary Coordination in the Discovery of 4-[[4-[[4-[(1E)-2-Cyanoethenyl]-2,6-dimethylphenyl]amino]-2- pyrimidinyl]amino]benzonitrile (R278474, Rilpivirine) by Janssen, Paul A. J, Lewi, Paul J, Arnold, Eddy, Daeyaert, Frits, de Jonge, Marc, Heeres, Jan, Koymans, Luc, Vinkers, Maarten, Guillemont, Jérôme, Pasquier, Elisabeth, Kukla, Mike, Ludovici, Don, Andries, Koen, de Béthune, Marie-Pierre, Pauwels, Rudi, Das, Kalyan, Clark, Art D, Frenkel, Yulia Volovik, Hughes, Stephen H, Medaer, Bart, De Knaep, Fons, Bohets, Hilde, De Clerck, Fred, Lampo, Ann, Williams, Peter, Stoffels, Paul

“…Ideally, an anti-HIV drug should (1) be highly active against wild-type and mutant HIV without allowing breakthrough; (2) have high oral bioavailability and…”
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Design and Optimization of Tricyclic Phtalimide Analogues as Novel Inhibitors of HIV-1 Integrase by Verschueren, Wim G, Dierynck, Inge, Amssoms, Katie I. E, Hu, Lili, Boonants, Paul M. J. G, Pille, Geert M. E, Daeyaert, Frits F. D, Hertogs, Kurt, Surleraux, Dominique L. N. G, Wigerinck, Piet B. T. P

“…Human immunodeficiency virus type-1 integrase is an essential enzyme for effective viral replication and hence a valid target for the design of inhibitors. We…”
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Design, Synthesis, and SAR of a Novel Pyrazinone Series with Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitory Activity by Heeres, Jan, de Jonge, Marc R, Koymans, Lucien M. H, Daeyaert, Frits F. D, Vinkers, Maarten, Van Aken, Koen J. A, Arnold, Eddy, Das, Kalyan, Kilonda, Amuri, Hoornaert, Georges J, Compernolle, Frans, Cegla, Marek, Azzam, Rasha A, Andries, Koen, de Béthune, Marie-Pierre, Azijn, Hilde, Pauwels, Rudi, Lewi, Paul J, Janssen, Paul A. J

“…A series of novel pyrazinones designed as non-nucleoside reverse transcriptase inhibitors (NNRTIs) was synthesized and their anti-HIV structure−activity…”
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Molecular Modeling, de novo Design and Synthesis of a Novel, Extracellular Binding Fibroblast Growth Factor Receptor 2 Inhibitor Alofanib (RPT835) by Tsimafeyeu, Ilya, Daeyaert, Frits, Joos, Jean-Baptiste, Aken, Koen V, Ludes-Meyers, John, Byakhov, Mikhail, Tjulandin, Sergei

“…Fibroblast growth factor (FGF) receptors (FGFRs) play a key role in tumor growth and angiogenesis. The present report describes our search for an…”
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Structure Based Activity Prediction of HIV-1 Reverse Transcriptase Inhibitors by de Jonge, Marc R, Koymans, Lucien M. H, Vinkers, H. Maarten, Daeyaert, Frits F. D, Heeres, Jan, Lewi, Paul J, Janssen, Paul A. J

“…We have developed a fast and robust computational method for prediction of antiviral activity in automated de novo design of HIV-1 reverse transcriptase…”
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Design of organic structure directing agents to guide the synthesis of zeolites for the separation of ethylene–ethane mixtures by Daeyaert, Frits, Deem, Michael W.

“…Structure directing agents were designed in this work to aid in the synthesis of four zeolites predicted to efficiently separate ethane and ethylene…”
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Design of organic structure directing agents to control the synthesis of zeolites for carbon capture and storage by Daeyaert, Frits, Deem, Michael W.

“…Zeolites more efficient at carbon capture than scrubbing with aqueous monoethanolamine, and the best OSDAs designed for the synthesis of each…”
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Cover Feature: Design of Organic Structure‐Directing Agents for the Controlled Synthesis of Zeolites for Use in Carbon Dioxide/Methane Membrane Separations (ChemPlusChem 2/2020) by Daeyaert, Frits, Deem, Michael W.

“…The cover feature shows organic structure‐directing agents that have been designed by using a de novo algorithm to control the synthesis of four zeolites…”
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Design of Organic Structure-Directing Agents for the Controlled Synthesis of Zeolites for Use in Carbon Dioxide/Methane Membrane Separations by Daeyaert, Frits, Deem, Michael W.

“…Not provided…”
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In silico design of chiral dimers to direct the synthesis of a chiral zeolite by Daeyaert, Frits, Deem, Michael W.

“…We have applied in silico materials design in an effort to design chiral organic structure directing agents (OSDAs) for the synthesis of enantiomerically…”
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Design of Organic Structure‐Directing Agents for the Controlled Synthesis of Zeolites for Use in Carbon Dioxide/Methane Membrane Separations by Daeyaert, Frits, Deem, Michael W.

“…One strategy to mitigate global warming is carbon capture and sequestration. Membrane separation is one promising approach to separation of CO2 from feed…”
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Design of organic structure directing agents to guide the synthesis of zeolites for the separation of ethylene-ethane mixtures by Daeyaert, Frits, Deem, Michael W

“…Industrial production of ethylene entails a costly separation from the ethane by-product, and this separation is the dominant consumer of energy in the…”
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Design of organic structure directing agents to control the synthesis of zeolites for carbon capture and storage by Daeyaert, Frits, Deem, Michael W

“…We have designed organic structure directing agents (OSDAs) for zeolites that have been predicted to be effective materials for carbon capture and storage. The…”
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Design of Organic Structure Directing Agents for Chiral Zeolite Beta A by Daeyaert, Frits, Deem, Michael W.

“…We have designed chiral organic structure directing agents (OSDAs) to direct the formation of enantiomerically enriched zeolite BEA. The in silico design was a…”
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A Pareto Algorithm for Efficient De Novo Design of Multi-functional Molecules by Daeyaert, Frits, Deem, Micheal W.

“…Here, we have introduced a Pareto sorting algorithm into Synopsis, a de novo design program that generates synthesizable molecules with desirable properties…”
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A Pareto Algorithm for Efficient De Novo Design of Multi-functional Molecules by Daeyaert, Frits, Deem, Micheal W.

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Nanoporous materials with predicted zeolite topologies by Blatov, Vladislav A, Blatova, Olga A, Daeyaert, Frits, Deem, Michael W

“…An increasing number of newly synthesized materials have been found to be previously present in databases of predicted porous materials. This has been observed…”
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