ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by Marvin: 186

publication · 4 weeks ago

Sensitive Analysis of Sialic Acid and Related Compound by Hydrophilic Interaction Liquid Chromatography Using Fluorescence Detection after Derivatization with DBD-PZ

by Akane Kawaski, Makoto Yasuda, Ken-ichi Mawatari, Tomoko Fukuuchi, Noriko Yamaoka, Kiyoko Kaneko, Ryosuke Iijimo, Satoru Yui, Motonobu Satoh, Kazuya Nakagomi (Teikyo University)

publication · 1 month ago

EDCs DataBank: 3D-Structure database of endocrine disrupting chemicals

by Diana Montes-Grajales, Jesus Olivero-Verbel (University of Cartagena)

presentation · 1 month ago

ChemAxon Portfolio

by Dávid Malatinszky (ChemAxon)

publication · 1 month ago

Exploring Modifications of an HIV-1 Capsid Inhibitor: Design, Synthesis, and Mechanism of Action

by Li-Zhuang Xu, Ashwanth C. Francis, Megan E. Meuser, Marie Mankowski, Roger G. Ptak, Adel A. Rashad, Gregory B. Melikyan, Simon Cocklin (Drexel University College of Medicine, Southern Research Institute, Emory University)

publication · 1 month ago

Enhanced antimalarial activity of plasmepsin V inhibitors by modification of the P2 position of PEXEL peptidomimetics

by Brad E. Sleebs, Matthew T. O’Neill, Alan F. Cowman, Justin A. Boddey, Kate E. Jarman, William Nguyen, Anthony N. Hodder, Richard Bestel de Lezongard, Peter E. Czabotar, Jennifer K. Thompson, Helene Jousset Sabroux (The University of Melbourne)

presentation · 1 month ago

IDBS & ChemAxon: Our Strategic Partnership

by Ian Peirson (IDBS)

presentation · 1 month ago

A Connected ELN

by Rory Macneil (ResearchSpace)

publication · 1 month ago

A novel cluster of C5-curcuminoids: design, synthesis, in vitro antiproliferative activity and DNA binding of bis(arylidene)-4-cyclanone derivatives based on 4-hydroxycyclohexanone scaffold

by Péter Horváth, Imre Huber, István Zupkó, András Gyovai, Eszter Kiss, Gergely Gulyás‑Fekete, János Schmidt, Pál Perjési (Semmelweis University, University of Szeged, University of Pécs)

news · 1 month ago

ChemAxon European User Meeting, Budapest, May 20-22, 2019

by Wendy Warr (Wendy Warr & Associates)

Wendy Warr

publication · 2 months ago

Neo-Chlorogenic Acid: Conformational and Molecular Analysis by Semi-Empirical Methods

by Caio Henrique Alexandre Roberto, Emmanuel Silva Marinho, Othon Souto Campos (Ceara State University)

publication · 2 months ago

Functionalised bicyclic tetramates derived from cysteine as antibacterial agents

by Tharindi D. Panduwawala, Sarosh Iqbal, Amber L. Thompson, Miroslav Genov, Alexander Pretsch, Dagmar Pretsch, Shuang Liu, Richard H. Ebright, Alison Howells, Anthony Maxwell, Mark G. Moloney (University of Oxford, Norwich Research Park, The Oxford Science Park, Rutgers University)

publication · 2 months ago

A Multi-Technique Investigation of a New Macroacyclic Schiff Base Ligand and its Cd(II), Zn(II) and Cu(II) Complexes

by Reza Golbedaghi, Licinia L. G. Justino, Rui Fausto, Soraya Safarabadi, Maryam Alvandic (University of Coimbra, Payame Noor University, Hamedan University of Medical Sciences)

presentation · 2 months ago

Mastering MarvinJS - Drawing tool for Mastering Chemistry

by Jeanne Zalesky, Margaret Trombley, Charles Hall, Meaghan Fallano, Chris Hess (Pearson Education)

presentation · 2 months ago

Marvin - Chemical drawing with ChemAxon’s Tools

by Eufrozina Hoffmann (ChemAxon)

publication · 2 months ago

Structural Characterization of Agonist Binding to Protease- Activated Receptor 2 through Mutagenesis and Computational Modeling

by Jens Carlsson, Amanda J. Kennedy, Flavio Ballante, Johan R. Johansson, Graeme Milligan, Linda Sundstrom, Anneli Nordqvist (AstraZeneca, Uppsala University, University of Glasgow)

publication · 2 months ago

Conjugates of methylene blue with y-carboline derivatives as new multifunctional agents for the treatment of neurodegenerative diseases

by Rudy J. Richardson, Galina F. Makhaeva, Sofya V. Lushchekina, Natalia P. Boltneva, Vladimir B. Sokolov, Gjumrakch Aliev, Sergey O. Bachurin, Elena F. Shevtsova, Nadezhda V. Kovaleva, Elena V. Rudakova, Ludmila G. Dubova, Vladimir P. Fisenko, Daria V. Vinogradova, Alexey Yu. Aksinenko (Russian Academy of Sciences, University of Michigan, GALLY International Biomedical Research Consulting LLC, University of Atlanta)

publication · 2 months ago

A novel codrug made of the combination of ethionamide and its potentiating booster: synthesis, self-assembly into nanoparticles and antimycobacterial evaluation

by Didier Desmaële, Alexandra Pastor, Arnaud Machelart, Xue Li, Nicolas Willand, Alain Baulard, Priscille Brodin, Ruxandra Gref (Université Paris-Sud, Centre National pour la Recherche Scientifique (CNRS), Université de Lille)

publication · 2 months ago

Potent 3-Hydroxy-2-Pyridine Aldoxime Reactivators of Organophosphate-Inhibited Cholinesterases with Predicted Blood–Brain Barrier Penetration

publication · 2 months ago

Inhibition of Human Drug Transporter Activities by the Pyrethroid Pesticides Allethrin and Tetramethrin

by Lisa Chedik, Arnaud Bruyere, Marc Le Vee, Bruno Stieger, Claire Denizot, Yannick Parmentier, Sophie Potin, Olivier Fardel (Université de Rennes1, University of Zurich)

publication · 2 months ago

A phenotypic approach to the discovery of compounds that promote non-amyloidogenic processing of the amyloid precursor protein: Toward a new profile of indirect b-secretase inhibitors

by Marion Gay, Caroline Evrard, Florian Descamps, Pascal Carato, Nicolas Renault, Mathilde Coevoet, Sabiha Eddarkaoui, Catherine Baud, Paul-Emmanuel Larchanche, Luc Buee, Jamal El Bakali, Valerie Vingtdeux, Nicolas Sergeant, Patricia Melnyk (Université de Lille)

publication · 2 months ago

From Click Chemistry to Cross-Coupling: Designer Polymers from One Efficient Reaction

by David H. Howe, Riki M. McDaniel, Andrew J. D. Magenau (Drexel University)

publication · 2 months ago

Aquatic toxicity of several textile dye formulations: Acute and chronic assays with Daphnia magna and Raphidocelis subcapitata

by Emilio Benfenati, Anna Lombardo, Roberta Croce, Filippo Cina, Gregory Crispeyn, Claudia Ileana Cappelli, Matteo Vian, Simone Maiorana, Diego Baderna (IRCCS Laboratory of Environmental Chemistry and Toxicology)

publication · 2 months ago

Temperature-Dependent Estimation of Gibbs Energies Using an Updated Group-Contribution Method

by Bin Du, Zhen Zhang, Sharon Grubner, James T. Yurkovich, Bernhard O. Palsson, Daniel C. Zielinski (University of California San Diego)

publication · 2 months ago

The Tetrazole Analogue of the Auxin Indole-3-acetic Acid Binds Preferentially to TIR1 and Not AFB5

by Mussa Quareshy, Justyna Prusinska, Martin Kieffer, Kosuke Fukui, Alonso J. Pardal, Silke Lehmann, Patrick Schafer, Charo I. del Genio, Stefan Kepinski, Kenichiro Hayashi, Andrew Marsh, Richard M. Napier (University of Leeds, University of Warwick, Okayama University of Science)

publication · 2 months ago

Analysis of the Frequency and Diversity of 1,3-Dialkylimidazolium Ionic Liquids Appearing in the Literature

by Vincent F. Scalfani, Ali Al Alshaikh, Jason E. Bara (University of Alabama)

publication · 2 months ago

The impact of chloride or bromide ions on the advanced oxidation of atrazine by combined electrolysis and ozonation

by Greg L. Saylor, Margaret J. Kupferle (University of Cincinnati)

presentation · 2 months ago

ChemAxon's technology supporting Reaxys and Reaxys Medicinal Chemistry (RMC) production, searching and visualization workflows

by Derrick Umali (ChemAxon)

presentation · 2 months ago

ChemAxon Product Portfolio

by Dávid Malatinszky (ChemAxon)

publication · 2 months ago

A Structure- and Ligand-Based Virtual Screening of a Database of “Small” Marine Natural Products for the Identification of “Blue” Sigma-2 Receptor Ligands

by Giuseppe Floresta, Emanuele Amata, Carla Barbaraci, Davide Gentile, Rita Turnaturi, Agostino Marrazzo, Antonio Rescifina (University of Catania)

publication · 2 months ago

Morphing of Ibogaine: A Successful Attempt into the Search for Sigma-2 Receptor Ligands

by Giuseppe Floresta, Emanuele Amata, Davide Gentile, Agostino Marrazzo, Antonio Rescifina, Maria Dichiara, Orazio Prezzavento (University of Catania, University of Bari Aldo Moro)

publication · 3 months ago

Data Visualization, Regression, Applicability Domains and Inverse Analysis Based on Generative Topographic Mapping

by Hiromasa Kaneko (Meiji University)

publication · 3 months ago

Human Recombinant VEGFR2D4 Biochemical Characterization to Investigate Novel Anti VEGFR2D4 Antibodies for Allosteric Targeting of VEGFR2

by Donatella Diana, Roberto Fattorusso, Rossella Di Stasi, Lucia De Rosa, Luca D. D’Andrea (National Research Council (CNR), Biostructures and Bioimaging (IBB), University in Caserta)

poster · 3 months ago

Allosteric inhibitors targeting 5’-nucleotidases to restore the antitumor therapy efficacy

by A. Braka, R. Rahimova, S. Peyrottes, L. P. Jordheim, L. Chaloin (Centre National pour la Recherche Scientifique (CNRS), Montpellier University, University of Lyon)

publication · 3 months ago

Amphiphilic-DNA Platform for the Design of Crystalline Frameworks with Programmable Structure and Functionality

by Ryan A. Brady, Nicholas J. Brooks, Vito Fodera, Pietro Cicuta, Lorenzo Di Michele (University of Cambridge, Imperial College London)

publication · 4 months ago

Indolizine-Based Scaffolds as Efficient and Versatile Tools: Application to the Synthesis of Biotin-Tagged Antiangiogenic Drugs

by Marie Arvin-Berod, Agnes Desroches-Castan, Simon Bonte, Sabine Brugiere, Yohann Coute, ́Laurent Guyon, Jean-Jacques Feige, Isabelle Baussanne, Martine Demeunynck (Grenoble Alps University)

publication · 4 months ago

Rapid membrane permeabilization of Listeria monocytogenes and Escherichia coli induced by antibacterial prenylated phenolic compounds from legumes

by Carla Araya-Cloutier, Harry Gruppen, Jean-Paul Vincken, Roan van Ederen, Heidy M.W. den Besten (Wageningen University)

publication · 4 months ago

Outlining migrainous through dihydroergotamine–serotonin receptor interactions using quantum biochemistry

by Jose X. Lima Neto, Vanessa P. Soares-Rachetti, Eudenilson L. Albuquerque, Vinicius Manzoni, Umberto L. Fulco (Federal University of Rio Grande do Norte (UFRN))

publication · 4 months ago

Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers

by Aymeric Dolbois, Laurent Batiste, Lars Wiedmer, Jing Dong, Manuela Brutsch, Danzhi Huang, Nicholas M. Deerain, Ivan Cheng Sanchez, Cristina Nevado, Pawel Sledz, Amedeo Caflisch (University of Zurich)

publication · 4 months ago

A Computer-Driven Approach to Discover Natural Product Leads for Methicillin-Resistant Staphylococcus aureus Infection Therapy

by Florbela Pereira, Susana P. Gaudêncio, Tiago Dias (NOVA University of Lisbon)

publication · 4 months ago

Machine learning for the prediction of molecular dipole moments obtained by density functional theory

by Florbela Pereira, Joao Aires‐de‐Sousa (NOVA University of Lisbon)

publication · 4 months ago

In Silico HCT116 Human Colon Cancer Cell-Based Models En Route to the Discovery of Lead-Like Anticancer Drugs

by Florbela Pereira, Sara Cruz, Sofia E. Gomes, Pedro M. Borralho, Cecilia M. P. Rodrigues, Susana P. Gaudêncio (University of Lisbon, NOVA University of Lisbon)

publication · 4 months ago

A Ligand-Based Approach to the Discovery of Lead-Like Potassium Channel KV1.3 Inhibitors

by Florbela Pereira, Gilberto Pereira, Beatriz Szwarc, Miguel A. Mondragao, Pedro A. Lima (University of Lisbon, Lima NOVA Medical School)

publication · 4 months ago

A2B Adenosine Receptor Antagonists with Picomolar Potency

by Christa E. Müller, Jie Jiang, Catharina Seel, Ahmed Temirak, Vigneshwaran Namasivayam, Antonella Arridu, Jakub Schabikowski, Younis Baqi, Sonja Hinz, Jorg Hockemeyer (University of Bonn, Jagiellonian University Medical College, Sultan Qaboos University, Shandong University)

publication · 4 months ago

Tandem Mass Spectrometry and Ion Mobility Reveals Structural Insight into Eicosanoid Product Ion Formation

by James P. Di Giovanni, Robert M. Barkley, David N. M. Jones, Joseph A. Hankin, Robert C. Murphy (University of Colorado Denver)

publication · 4 months ago

Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers

by Aymeric Dolbois, Laurent Batiste, Lars Wiedmer, Jing Dong, Manuela Brutsch, Danzhi Huang, Nicholas M. Deerain, Ivan Cheng Sanchez, Cristina Nevado, Pawel Sledz, Amedeo Caflisch (University of Zurich)

publication · 4 months ago

Internal Concentrations in Gammarids Reveal Increased Risk of Organic Micropollutants in Wastewater-Impacted Streams

by Juliane Hollender, Nicole A. Munz, Qiuguo Fu, Christian Stamm (Eawag, Swiss Federal Institute of Aquatic Science and Technology, ETH Zurich)

publication · 4 months ago

Multicomponent crystals of nitrofurazone – when more is less

by Nikoletta B. Báthori, Kudzaishe N. Sharara, Kudzanai Nyamayaro, Merrill M. Wicht, Gerhard A. Venter (Cape Peninsula University of Technology, University of Cape Town)

publication · 4 months ago

Foodinformatics: Quantitative Structure-Property Relationship Modeling of Volatile Organic Compounds in Peppers

by Cristian Rojas, Pablo R. Duchowicz, Eduardo A. Castro (The Institute of Theoretical and Applied Physicochemical Research (INIFTA), University of Azuay)

publication · 4 months ago

Performance of combined fragmentation and retention prediction for the identification of organic micropollutants by LC-HRMS

by Martin Krauss, Tobias Schulze, Werner Brack, Emma L. Schymanski, Meng Hu, Erik Muller, Christoph Ruttkies (Eawag, Helmholtz Centre for Environmental Research, RWTH Aachen University, University of Luxembourg, Leibniz Institute of Plant Biochemistry)

publication · 4 months ago

Synthesis of glyceryl glycosides related to A-type prymnesin toxins

by Edward S. Hems, Sergey A. Nepogodiev, Martin Rejzek, Robert A. Field (John Innes Centre, Norwich Research Park)

publication · 4 months ago

Discovery of potent and selective inhibitors of the Escherichia coli M1- aminopeptidase via multicomponent solid-phase synthesis of tetrazole-peptidomimetics

publication · 4 months ago

QSARs to predict adsorption affinity of organic micropollutants for activated carbon and b-cyclodextrin polymer adsorbents

by Max J.Klemes, Scott Steinschneider, William R.Dichtel, Damian E.Helbling, Yuhan Ling (Northwestern University, Cornell University)

publication · 4 months ago

Transport of N‐Nitrosamines through a Reverse Osmosis Membrane: Role of Molecular Size & Nitrogen Atoms

by Takahiro Fujioka, Hitoshi Kodamatani, Long D. Nghiem, Takuji Shintani (Nagasaki University, Kagoshima University, University of Technology Ultimo, Kobe University)

publication · 4 months ago

Designing High-Refractive Index Polymers Using Materials Informatics

by Vishwesh Venkatraman, Bjorn Kare Alsberg (Norwegian University of Life Science)

publication · 5 months ago

Quantum chemistry reveals thermodynamic principles of redox biochemistry

by Alán Aspuru-Guzik, Elad Noor, Arren Bar-Even, Avi Flamholz, Adrian Jinich, Haniu Ren, Sung-Jin Kim, Benjamin Sanchez-Lengeling, Charles A. R. Cotton (Weill Cornell Medical College, Harvard University, Massachusetts General Hospital, ETH Zurich, University of Toronto, University of California, Worcester Polytechnic Institute, Vector Institute, Canadian Institute for Advanced Research (CIFAR))

publication · 5 months ago

The flexible cytoplasmic loop 3 contributes to the substrate affinity of human monocarboxylate transporters

by Yuya Futagi, Shotaro Sasaki, Masaki Kobayashi, Katsuya Narumi, Ayako Furugen, Ken Iseki (Hokkaido University)

publication · 5 months ago

Synthesis, molecular modelling studies and biological evaluation of new oxoeicosanoid receptor 1 agonists

by Tomasz Maciej Stepniewski, Mariona Torrens-Fontanals, Ismael Rodriguez-Espigares, Toni Giorgino, Karoline G. Primdahl, Anders Vik, Yngve Stenstrøm, Jana Selent, Trond Vidar Hansen (University of Oslo, Pompeu Fabra University, Hospital del Mar Medical Research Institute, Norwegian University of Life Science)

publication · 5 months ago

Far-Red and Near-Infrared Seminaphthofluorophores for Targeted Pancreatic Cancer Imaging

by Lei Wang, Connor W. Barth, Martha Sibrian-Vazquez, Jorge O. Escobedo, Mark Lowry, John Muschler, Haiyan Li, Summer L. Gibbs, Robert M. Strongin (Oregon Health & Science University, Portland State University, Knight Cancer Institute)

publication · 5 months ago

Chemical characterization and ecotoxicity of three soil foaming agents used in mechanized tunneling

by Emilio Benfenati, Alberto Pogliaghi, Diego Baderna, Eleonora Lomazzi, Alice Passoni, Maria Ifigeneia Petoumenou, Renzo Bagnati, Marco Lodi, Aldo Viarengo, Susanna Sforzini, Roberto Fanelli (IRCCS Laboratory of Environmental Chemistry and Toxicology, University of Piemonte Orientale “A. Avogadro”)

publication · 5 months ago

Aquatic toxicity of several textile dye formulations: Acute and chronic assays with Daphnia magna and Raphidocelis subcapitata

by Emilio Benfenati, Anna Lombardo, Roberta Croce, Filippo Cina, Gregory Crispeyn, Claudia Ileana Cappelli, Matteo Vian, Simone Maiorana, Diego Baderna (IRCCS Laboratory of Environmental Chemistry and Toxicology)

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