ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by Marvin: 211

publication · 6 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 · 6 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 · 6 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 · 6 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 · 6 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 · 6 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 · 6 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 · 6 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 · 6 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 · 6 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 · 6 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 · 6 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 · 6 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 · 6 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 · 6 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 · 6 months ago

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

publication · 6 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 · 6 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 · 6 months ago

Designing High-Refractive Index Polymers Using Materials Informatics

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

publication · 6 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 · 6 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 · 6 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 · 6 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 · 7 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 · 7 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)

news · 7 months 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 · 8 months 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 · 8 months 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 · 8 months 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 · 8 months 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 · 8 months 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 · 9 months 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 · 9 months 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 · 9 months 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 · 10 months 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 · 10 months ago

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

(ChemAxon, Patcore, NITE)

press release

publication · 10 months 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 · 11 months 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 · 11 months 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 · 11 months 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 · 11 months 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 · 11 months ago

Interpretable correlation descriptors for quantitative structure-activity relationships

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

publication · 11 months 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)

news · 1 year ago

ONTOFORCE and ChemAxon facilitate linked chemical data search

(ChemAxon, ONTOFORCE)

press release

publication · 1 year ago

Site of metabolism prediction for oxidation reactions mediated by oxidoreductases based on chemical bond

by Shuaibing He, Manman Li, Hongyu Wang, Wenkang Yu, Wenjing He, Yun Wang, Yanjiang Qiao (Beijing University, Xinjiang Medical University Institute of TCM)

publication · 1 year ago

Design, Synthesis and Anti-inflammatory Activity of Derivatives 10-R-3-Aryl-6,7-dihydro-2H-[1,2,4] triazino[2,3-c]quinazolin-2-ones of Spiro-fused Cyclic Frameworks

by Oleksandra Kolomoets, Оleksii Voskoboynik, Oleksii Antypenko, Galyna Berest, Inna Nosulenko, Vitaliy Palchikov, Olexandr Karpenko, Sergiy Kovalenko (Zaporizhzhya State Medical University, Oles Honchar Dnipropetrovsk National University)

publication · 1 year ago

Screening of Pesticide and Biocide Patterns As Risk Drivers in Sediments of Major European River Mouths: Ubiquitous or River Basin-Specific Contamination?

by Martin Krauss, Tobias Schulze, Werner Brack, Wibke Busch, Riccardo Massei, Lena Schinkel, Hendrik Wolschke, Maike Bitsch (Helmholtz Centre for Environmental Research, Aachen University)

publication · 1 year ago

Hybrid Pharmacophore Design, Molecular Docking, Synthesis, and Biological Evaluation of Novel Aldimine-Type Schiff Base Derivatives as Tubulin Polymerization Inhibitor

by Alieh Ameri, Ghadamali Khodarahmi, Farshid Hassanzadeh, Hamid Forootanfar, GholamHosein Hakimelahi (Kerman University of Medical Sciences)

publication · 1 year ago

Fluorescence detection and removal of copper from water using a biobased and biodegradable 2D soft material

by Meng Li, Zhijiang Liu, Shuwen Wang, David G. Calatayud, Wei-Hong Zhu, Tony D. James, Lidong Wang, Boyang Mao, Hui-Ning Xiao (East China University of Science and Technology, University of Manchester, North China Electric Power University, University of Bath)

publication · 1 year ago

A comparison of equilibrium and kinetic passive sampling for monitoring of aquatic organic contaminants in German rivers

by Yoonah Jeong, Andreas Schäffer, Kilian Smith (Korea Institute of Science and Technology, Aachen University)

publication · 1 year ago

Antiparasitic activity of new gibbilimbol analogues and SAR analysis through efficiency and statistical methods

by Marina T. Varela, Maiara M. Romaneli, Marta L. Lima, Samanta E.T. Borborema, Andre G. Tempone, João P.S. Fernandes (University of Sao Paulo, Instituto Adolfo Lutz)

event · 1 year ago

ChemAxon TechTalk in San Francisco, CA

publication · 1 year ago

A drug pocket at the lipid bilayer–potassium channel interface

by Erik Lindahl, Nina E. Ottosson, Malin Silverå Ejneby, Xiongyu Wu, Samira Yazdi, Peter Konradsson, Fredrik Elinder (Stockholm University, Linköping University)

publication · 1 year ago

Toward More Drug Like Inhibitors of Trypanosome Alternative Oxidase

by Simon E. Ward, Ryan A. West, Thomas Cunningham, Lewis E. Pennicott, Srinivasa P. S. Rao (University of Sussex, Cardiff University, Novartis Institutes for Tropical Diseases)

publication · 1 year ago

A Novel Model to Predict Infinite Dilution Solubility Coefficients in Glassy Polymers

by Mikhail Goubko, Oleg Miloserdov, Yuri Yampolskii, Alexander Alentiev, Victoria Ryzhikh (Russian Academy of Sciences)

publication · 1 year ago

In silico and In vivo Toxicological Evaluation of Cissampelos Sympodialis Secondary Metabolites in Rattus Norvegicus

by Francisco Jaime Bezerra Mendonça Júnior, José Maria Barbosa Filho, Luciana Scotti, Marcus Tullius Scotti, Mateus F. Alves, Sócrates G. dos Santos, Margareth de F. F. M. Diniz, Josean Fechine Tavares, Mayara B. Felix, Hamilton M. Ishiki, Cinthia Rodrigues Melo, Frederico F. Ribeiro, Kardilândia M. de Oliveira, Andrea F. R. de Paula, Alexandre R. da Paz (Federal University of Paraiba, State University of Paraiba, Universit of Western São Paulo, Federal University of Pernambuco)

publication · 1 year ago

Structure- and Ligand-Based Approaches to Evaluate Aporphynic Alkaloids from Annonaceae as Multi-Target Agent Against Leishmania donovani

by Vitor Prates Lorenzo, José Maria Barbosa Filho, Luciana Scotti, Marcus Tullius Scotti, Ana Silvia Suassuna Carneiro Lúcio, Josean Fechine Tavares, Tatjana Keesen de Souza Lima, Juliana da Câmara Rocha (Federal University of Paraiba, Federal Institute of Sertao Pernambucano)

1
2
3
4