Structural Biology Inspired Development of a Series of Human Peroxisome Proliferator-Activated Receptor Gamma (PPARγ) Ligands: From Agonist to Antagonist by Hiroyuki Miyachi

“…This review summarizes our medicinal chemistry research on the design, synthesis, and pharmacological evaluation of a covalent-binding and non-covalent-binding hPPARγ antagonist, both of which have been created based on our working hypothesis of the helix 12 (H12) holding induction/inhibition concept. …”
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Pharmacological Characterization of FR194921, a New Potent, Selective, and Orally Active Antagonist for Central Adenosine A1 Receptors by Takuya Maemoto, Miho Tada, Takuma Mihara, Noriko Ueyama, Hideaki Matsuoka, Katsuya Harada, Takayuki Yamaji, Kiyoharu Shirakawa, Satoru Kuroda, Atsushi Akahane, Akinori Iwashita, Nobuya Matsuoka, Seitaro Mutoh

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Characterization of Selective and Potent JAK1 Inhibitors Intended for the Inhaled Treatment of Asthma by Nilsson M, Rhedin M, Hendrickx R, Berglund S, Piras A, Blomgran P, Cavallin A, Collins M, Dahl G, Dekkak B, Ericsson T, Hagberg N, Holmberg AA, Leffler A, Lundqvist AJ, Markou T, Pinkerton J, Rönnblom L, Siu S, Taylor V, Wennberg T, Zervas D, Laurence ADJ, Mitra S, Belvisi MG, Birrell M, Borde A

“…Magnus Nilsson,1 Magdalena Rhedin,2 Ramon Hendrickx,3 Susanne Berglund,1 Antonio Piras,2 Parmis Blomgran,2 Anders Cavallin,2 Mia Collins,2 Göran Dahl,4 Bilel Dekkak,5 Therese Ericsson,3 Niklas Hagberg,6 Ann Aurell Holmberg,3 Agnes Leffler,2 Anders J Lundqvist,3 Thomais Markou,5,7 James Pinkerton,5,7 Lars Rönnblom,6 Stacey Siu,8 Vanessa Taylor,8 Tiiu Wennberg,2 Dimitrios Zervas,5,7 Arian D J Laurence,9 Suman Mitra,2 Maria G Belvisi,5,7 Mark Birrell,5,7 Annika Borde2 1Medicinal Chemistry, Research and Early Development, Respiratory & Immunology, BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden; 2Bioscience, Research and Early Development, Respiratory & Immunology, BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden; 3DMPK, Research and Early Development, Respiratory & Immunology, BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden; 4Discovery Science, R&D, AstraZeneca, Gothenburg, Sweden; 5Respiratory Pharmacology Group, Division of Airway Disease, National Heart and Lung Institute, Imperial College London, London, UK; 6Rheumatology and Science for Life Laboratories, Department of Medical Sciences, Uppsala University, Uppsala, Sweden; 7Research and Early Development, Respiratory & Immunology, BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden; 8Rigel Pharmaceuticals, South San Francisco, CA, USA; 9Department of Haematology, University College London Hospitals NHS Foundation Trust, London, UKCorrespondence: Magnus Nilsson, Medicinal Chemistry, Research and Early Development, Respiratory & Immunology, BioPharmaceuticals R&D, AstraZeneca, Gothenburg, SE-431 83, Sweden, Tel +46722237222, Email Magnus.Nilsson@astrazeneca.comPurpose: Janus kinase 1 (JAK1) is implicated in multiple inflammatory pathways that are critical for the pathogenesis of asthma, including the interleukin (IL)-4, IL-5, IL-13, and thymic stromal lymphopoietin cytokine signaling pathways, which have previously been targeted to treat allergic asthma. …”
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Natural Apocarotenoids and Their Synthetic Glycopeptide Conjugates Inhibit SARS-CoV-2 Replication by Ilona Bereczki, Henrietta Papp, Anett Kuczmog, Mónika Madai, Veronika Nagy, Attila Agócs, Gyula Batta, Márton Milánkovits, Eszter Ostorházi, Ana Mitrović, Janko Kos, Áron Zsigmond, István Hajdú, Zsolt Lőrincz, Dávid Bajusz, György Miklós Keserű, Jan Hodek, Jan Weber, Ferenc Jakab, Pál Herczegh, Anikó Borbás

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Multi-Level Comparison of Machine Learning Classifiers and Their Performance Metrics by Anita Rácz, Dávid Bajusz, Károly Héberger

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A Study on the Direct Esterification of Monoalkylphosphates and Dialkylphosphates; The Conversion of the Latter Species to Trialkylphosphates by Alkylating Esterification by Péter Ábrányi-Balogh, Nikoletta Harsági, László Drahos, György Keglevich

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Radiolabeled COX-2 Inhibitors for Non-Invasive Visualization of COX-2 Expression and Activity — A Critical Update by Torsten Kniess, Markus Laube, Jens Pietzsch

“…The development of new selective COX-2 inhibitors (COXIBs) for use in cancer treatment is in the focus of the medicinal chemistry research field. For this purpose, a set of methods is available to determine COX-2 expression and activity in vitro and ex vivo but it is still a problem to functionally characterize COX-2 in vivo. …”
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Synthesis of damnacanthal, a naturally occurring 9,10-anthraquinone and its analogues, and its biological evaluation against five cancer cell lines. by Saha, Koushik, Lam, Kok Wai, Abas, Faridah, Hamzah, A. Sazali, Stanslas, Johnson, Lim, Siang Hui, Lajis, Nordin

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Importance of Biometals as Targets in Medicinal Chemistry: An Overview about the Role of Zinc (II) Chelating Agents by Rosalba Leuci, Leonardo Brunetti, Antonio Laghezza, Fulvio Loiodice, Paolo Tortorella, Luca Piemontese

“…This review is focused on the significance of zinc (II) chelating agents in past and future medicinal chemistry research, and on the importance of selectivity in order to revamp the possibility of their use in therapy, often hindered by possible side effects.…”
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Machine Learning Models to Predict Protein–Protein Interaction Inhibitors by Bárbara I. Díaz-Eufracio, José L. Medina-Franco

“…This work describes the performance of different algorithms and molecular fingerprints used in chemoinformatics to develop a classification model to identify PPI inhibitors making the codes freely available to the community, particularly the medicinal chemistry research groups working with PPI inhibitors. …”
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Discrimination Ability of Assessors in Check-All-That-Apply Tests: Method and Product Development by Attila Gere, Dávid Bajusz, Barbara Biró, Anita Rácz

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Microwave-Assisted Ionic Liquid-Catalyzed Selective Monoesterification of Alkylphosphonic Acids—An Experimental and a Theoretical Study by Nikoletta Harsági, Réka Henyecz, Péter Ábrányi-Balogh, László Drahos, György Keglevich

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Design, characterization, in vitro antibacterial, antitubercular evaluation and structure–activity relationships of new hydrazinyl thiazolyl coumarin derivatives by Samina KhanYusufzai, Hasnah Osman, Mohammad Shaheen Khan, Suriyati Mohamad, Othman Sulaiman, Thaigarajan Parumasivam, Azlan Jualang Gansau, Norhaniza Johansah, Noviany

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Structure–activity relationship study of secondary metabolites from Mesua beccariana, Mesua ferrea and Mesua congestiflora for anti-cholinesterase activity by Teh, Soek Sin, Cheng, Gwendoline Lian Ee, Mah, Siau Hui, Ahmad, Zuraini

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Evaluation of a commercial packed bed flow hydrogenator for reaction screening, optimization, and synthesis by Marian C. Bryan, David Wernick, Christopher D. Hein, James V. Petersen, John W. Eschelbach, Elizabeth M. Doherty

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Application of Nanotechnology in COVID-19 Infection: Findings and Limitations by Ibrahim A. Shehu, Muhammad K. Musa, Aparna Datta, Amita Verma

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Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 1: Theory and characteristics† by Ramón Alain Miranda-Quintana, Dávid Bajusz, Anita Rácz, Károly Héberger

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Dissolution-permeation of hot-melt extruded amorphous solid dispersion comprising an experimental grade of HPMCAS by Hironori Tanaka, Tetsuya Miyano, Hiroshi Ueda

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Extended many-item similarity indices for sets of nucleotide and protein sequences by Dávid Bajusz, Ramón Alain Miranda-Quintana, Anita Rácz, Károly Héberger

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Effect of Dataset Size and Train/Test Split Ratios in QSAR/QSPR Multiclass Classification by Anita Rácz, Dávid Bajusz, Károly Héberger

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