ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by Marvin: 225

publication · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year ago

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

by Derrick Umali (ChemAxon)

presentation · 1 year ago

ChemAxon Product Portfolio

by Dávid Malatinszky (ChemAxon)

publication · 1 year 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 · 1 year 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 · 1 year ago

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

by Hiromasa Kaneko (Meiji University)

publication · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year ago

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

publication · 1 year 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 · 1 year 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 · 1 year ago

Designing High-Refractive Index Polymers Using Materials Informatics

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

publication · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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)

news · 1 year ago

Leaving the last remains of Java web technology behind - Marvin drops support for Java Web Start

by Eufrozina Hoffmann, János Fejérvári, Nikolett Mihala, Zsolt Kúti (ChemAxon)

blog

publication · 1 year ago

Immunomodulatory Action of Substituted 1,3,4-Thiadiazines on the Course of Myocardial Infarction

by Alexey P. Sarapultsev, Pavel M. Vassiliev, Petr A. Sarapultsev, Oleg N. Chupakhin, Laura R. Ianalieva, Larisa P. Sidorova (Volgograd State Medical University, Ural Branch of RAS)

publication · 1 year ago

Biological activities of extracts from Aspidosperma subincanum Mart. and in silico prediction for inhibition of acetylcholinesterase

by Julio Cesar Dias Lopes, Marina Pereira Rocha, Priscilla Rodrigues Valadares Campana, Denise de Oliveira Scoaris, Vera Lucia de Almeida, Andreia Fonseca Silva, Luc Pieters, Claudia Gontijo Silva (University of Antwerp, Federal University of Minas Gerais)

publication · 1 year ago

Bitter and sweet tasting molecules: It's complicated

by Masha Y. Niv, Antonella Di Pizio, Yaron Ben Shoshan-Galeczki, John E. Hayes (The Hebrew University, The Pennsylvania State University)

publication · 1 year ago

Syntheses of Novel 4-Substituted N-(5-amino-1H- 1,2,4-triazol-3-yl)pyridine-3-sulfonamide Derivatives with Potential Antifungal Activity

by Krzysztof Szafranski, Jaroslaw Slawinski, Anna Kedzia, Ewa Kwapisz (Medical University of Gdansk)

publication · 1 year ago

Metagenomic discovery of a novel transaminase for valorization of monoaromatic compounds

by Sandip V. Pawar, Steven J. Hallam, Vikramaditya G. Yadav (University of British Columbia, Punjab University)

publication · 1 year ago

Low-basicity 5-HT7 Receptor Agonists Synthesized Using the van Leusen Multicomponent Protocol

by Katarzyna Kiec-Kononowicz, Rafał Kurczab, Andrzej J. Bojarski, Jakub Staron, Grzegorz Satala, Ryszard Bugno, Adam S. Hogendorf, Agata Hogendorf, Tomasz Lenda, Maria Walczak, Gniewomir Latacz, Jadwiga Handzlik, Joanna M. Wieronska, Monika Wozniak, Paulina Cieslik (Jagiellonian University Medical College, Polish Academy of Sciences)

publication · 1 year ago

Halogen bonding enhances activity in a series of dual 5-HT6/D2 ligands designed in a hybrid bioisostere generation/virtual screening protocol

by Rafał Kurczab, Andrzej J. Bojarski, Jakub Staron, Dawid Warszycki, Grzegorz Satala, Ryszard Bugno, Adam Hogendorf (Institute of Pharmacology Polish Academy of Sciences, Institute of Pharmacology PAS)

publication · 1 year ago

Enhancing glycan isomer separations with metal ions and positive and negative polarity ion mobility spectrometry-mass spectrometry analyses

by Xueyun Zheng, Xing Zhang, Nathaniel S. Schocker, Ryan S. Renslow, Daniel J. Orton, Jamal Khamsi, Roger A. Ashmus, Igor C. Almeida, Keqi Tang, Catherine E. Costello, Richard D. Smith, Katja Michael, Erin S. Baker (University of Texas at El Paso, Pacific Northwest National Laboratory, University of Colorado, Boston University School of Medicine)

publication · 1 year ago

On the Mechanism of Action of Anti-Inflammatory Activity of Hypericin: An In Silico Study Pointing to the Relevance of Janus Kinases Inhibition

by Gabriele Cruciani, Luca Dellafiora, Gianni Galaverna, Chiara Dall’Asta, Renato Bruni (University of Perugia, University of Parma)

news · 1 year ago

ChemAxon’s Marvin JS used for creating chemical structure files by NITE

(ChemAxon, Patcore, NITE)

press release

publication · 1 year ago

A computer-based prediction platform for the reaction of ozone with organic compounds in aqueous solution: kinetics and mechanisms

by Minju Lee, Lorenz C. Blum, Emanuel Schmid, Kathrin Fennerc, Urs von Gunten (Eawag, École Polytechnique Fédérale de Lausanne, ETH Zurich, University of Zurich)

publication · 1 year ago

Highly Potent, Stable, and Selective Dimeric Hetarylpropylguanidine-Type Histamine H2 Receptor Agonists

by Steffen Pockes, David Wifling, Max Keller, Armin Buschauer, Sigurd Elz (University of Regensburg)

publication · 1 year ago

Atom-by-atom tuning of the electrostatic potassiumchannel modulator dehydroabietic acid

by Nina E. Ottosson, Malin Silverå Ejneby, Xiongyu Wu, Peter Konradsson, Fredrik Elinder, E. Peter Munger, Ingemar Lundstrom (Linköping University)

publication · 1 year ago

Rapid Method Development in Hydrophilic Interaction Liquid Chromatography for Pharmaceutical Analysis

by Maryam Taraji, Paul R. Haddad, Ruth I.J. Amos, Mohammad Talebi, Roman Szucs, John W. Dolan, Christopher A. Pohl (Australian Centre for Research on Separation Science, University of Tasmania)

publication · 1 year ago

Use of dual-filtering to create training sets leading to improved accuracy in quantitative structure-retention relationships modelling for hydrophilic interaction liquid chromatographic systems

by Maryam Taraji, Paul R. Haddad, Ruth I.J. Amos, Mohammad Talebi, Roman Szucs, John W. Dolan, Christopher A. Pohl (Australian Centre for Research on Separation Science, University of Tasmania)

publication · 1 year ago

Interpretable correlation descriptors for quantitative structure-activity relationships

by Benson M Spowage, Craig L Bruce, Jonathan D Hirst (AstraZeneca, University of Nottingham)

publication · 1 year ago

Updates in Rhea: SPARQLing biochemical reaction data

by Anne Morgat, Elisabeth Coudert, Alan Bridge, Ioannis Xenarios, Thierry Lombardot, Kristina B Axelsen, Lucila Aimo, Nevila Hyka-Nouspikel, Anne Niknejad, Alex Ignatchenko, Nicole Redaschi (SIB Swiss Institute of Bioinformatics, EMBL-EBI, University of Geneva)

publication · 1 year ago

Bisphosphonate-Linked TrkB Agonist: Cochlea-Targeted Delivery of a Neurotrophic Agent as a Strategy for the Treatment of Hearing Loss

by Judith S. Kempfle, Kim Nguyen, Christine Hamadani, Nicholas Koen, Albert S. Edge, Boris A. Kashemirov, David H. Jung, Charles E. McKenna (Harvard Medical School, University of Tübingen Medical Center, University of Southern California)

publication · 1 year ago

Bar adsorptive microextraction (BAE) coated with mixed sorbent phases—Enhanced selectivity for the determination of non-steroidal anti-inflammatory drugs in real matrices in combination with capillary electrophoresis

by S.M. Ahmad, C. Almeida, N.R. Neng, J.M.F. Nogueira (Universidade de Lisboa)

publication · 1 year ago

Comparative Evaluation of Covalent Docking Tools

by György M. Keserű, ́György G. Ferenczy, Andrea Scarpino (Hungarian Academy of Sciences)

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