ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by Marvin: 225

presentation · 6 months ago

Marvin - the next generation of chemical drawing

by Efi Hoffmann

presentation · 6 months ago

Portfolio Presentation

by Dávid Malatinszky, Jan Christopherson (ChemAxon)

news · 9 months ago

Reaxys structure search now available from Marvin

(Elsevier)

press release

publication · 11 months ago

Assessment of river sediment toxicity: Combining empirical zebrafish embryotoxicity testing with in silico toxicity characterization

by Sanja Babić, Josip Barišić, Draženka Stipaničev, Siniša Repec, Mario Lovrić, Olga Malev, Dalma Martinović-Weigelt, Rozelindra Čož-Rakovac, Göran Klobučar (University of St Thomas, University of Zagreb)

publication · 1 year ago

Sorption and Desorption Mechanisms of Cationic and Zwitterionic Per- and Polyfluoroalkyl Substances in Natural Soils: Thermodynamics and Hysteresis

by Feng Xiao, Bosen Jin, Svetlana A. Golovko, Mikhail Y. Golovko, Baoshan Xing (University of Massachusetts, University of North Dakota)

publication · 1 year ago

Neonicotinoid insecticide design: molecular docking, multiple chemometric approaches, and toxicity relationship with Cowpea aphids

by Simona Funar-Timofei, Takahiro Suzuki, Alina Bora (Toyo University, Institute of Chemistry Timisoara of the Romanian Academy)

publication · 1 year ago

Following the oxidation state of organosulfur compounds with NMR: Experimental data versus DFT calculations and database-powered NMR prediction

by P.W. Szafranski, M. E. Trybula, P.Kasza, M. T. Cegla (Jagiellonian University Medical College, Polish Academy of Sciences, Royal Institute of Technology)

publication · 1 year ago

Codrug Approach for the Potential Treatment of EML4-ALK Positive Lung Cancer

by Aimie E. Garces, Mohammed Al-Hayali, Jong Bong Lee, Jiaxin Li, Pavel Gershkovich, Tracey D. Bradshaw, Michael J. Stocks (University Park Nottingham)

publication · 1 year ago

BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identifcation

by David S. Wishart, Yannick Djoumbou-Feunang, Jarlei Fiamoncini, Alberto Gil-de-la-Fuente, Russell Greiner, Claudine Manach (University of Alberta)

publication · 1 year ago

Allamanda cathartica: A Review of the Phytochemistry, Pharmacology, Toxicology, and Biotechnology

by RODOLFO ABARCA-VARGAS, VERA L. PETRICEVICH (UAEM, University in Cuernavaca)

publication · 1 year ago

Bougainvillea Genus: A Review on Phytochemistry, Pharmacology, and Toxicology

by RODOLFO ABARCA-VARGAS, VERA L. PETRICEVICH (UAEM, University in Cuernavaca)

publication · 1 year ago

Nuclear Receptors Database Including Negative Data (NR-DBIND): A Database Dedicated to Nuclear Receptors Binding Data Including Negative Data and Pharmacological Profile

by Manon Reau, Nathalie Lagarde, Jean-Francois Zagury, Matthieu Montes (Université Paris Diderot (Paris 7))

publication · 1 year ago

C-H Functionalizations by Palladium Carboxylates: The Acid Effect

by Jiri Van, Jan Bartacek, Jana Roithova, Jiri Hanusek, Milos Sedlak (University of Pardubice, Radboud University)

publication · 1 year ago

Anandamide targets aromatase: A breakthrough on human decidualization

by Marta Almada, Ana Oliveira, Cristina Amaral, Pedro Alexandrino Fernandes, Maria João Ramos, Bruno Fonseca, Georgina Correia-da-Silva, Natercia Teixeira (University of Porto)

publication · 1 year ago

Salt-assisted pyrolysis of covalent organic frameworks to porous heteroatom-doped carbons for supercapacitive energy storage

by Dongwan Yan, Yang Wu, Ryo Kitaura, Kunio Awaga (Nagoya University)

publication · 1 year ago

Terpenoids from Euphorbia pedroi as Multidrug-Resistance Reversers

by Ricardo J Ferreira, Daniel J. V. A. dos Santos, Annamaria Kincses, Mario ́Gajdacs, Gabriella Spengler, Joseph Molnar, ́ Maria-Jose. Ferreira (University of Lisbon, University of Porto, University of Szeged)

publication · 1 year ago

Optimization of Physicochemical Properties for 4‐Anilinoquinoline Inhibitors of Plasmodium falciparum Proliferation

by Naimee Mehta, Lori Ferrins, Susan E. Leed, Richard J. Sciotti, Michael P. Pollastri (Northeastern University, Walter Reed Army Institute for Research)

publication · 1 year ago

Cellular Uptake of the Atypical Antipsychotic Clozapine Is a Carrier- Mediated Process

by Anne T. Nies, Elke Schaeffeler, Matthias Schwab, David Dickens, Steffen Radisch, George N. Chiduza, Athina Giannoudis, Michael J. Cross, Hassan Malik, Rowena L. Sison-Young, Emma L. Wilkinson, Christopher E. Goldring, Munir Pirmohamed (University of Liverpool, University Tübingen, University Hospital Tübingen, Dr. Margarete Fischer-Bosch Institute of Clinical Pharmacology)

publication · 1 year ago

Combined Ligand- and Receptor-Based Virtual Screening Methodology to Identify Structurally Diverse Protein Tyrosine Phosphatase 1B Inhibitors

by Aleix Gimeno, Andrea Ardid‐Ruiz, Maria Jose Ojeda‐Montes, Sarah Tomás‐Hernandez, Adria Cereto‐Massague, Raul Beltran‐Debon, Miquel Mulero, Cristina Valls, Gerard Aragones, Manuel Suarez, Gerard Pujadas, Santiago Garcia‐Vallve (Rovira i Virgili University)

publication · 1 year ago

Synthesis, structural, spectroscopic and DFT study on a palladium(II)- N-heterocyclic carbene complex

by Rukiye Firinci, M. Emin Gunay, Namık Ozdemir, Muharrem Dincer (Adnan Menderes University, Ondokuz Mayıs University)

publication · 1 year ago

Pharmacophore-based screening and drug repurposing exemplified on glycogen synthase kinase-3 inhibitors

by Sorin Avram, Luminita Crisan, Liliana Pacureanu (Institute of Chemistry of the Romanian Academy Timisoara)

publication · 1 year ago

Combined molecular docking and QSAR study of fused heterocyclic herbicide inhibitors of D1 protein in photosystem II of plants

by Simona Funar-Timofei, Ana Borota, Luminita Crisan (Institute of Chemistry of the Romanian Academy Timisoara)

publication · 1 year ago

Removal of amoxicillin from simulated hospital effluents by adsorption using activated carbons prepared from capsules of cashew of Para

by Eder C.Lima, Silvio L.P.Dias, Cibele S. Umpierres, Diana Ramos Lima, Pascal Silas Thue, Ghadir A. El-Chaghaby, Raphaelle Sanches da Silva, Flavio A. Pavan, Camille Biron (Federal University of Rio Grande do Sul (UFRGS), Federal University of Pampa, RCFF-Agricultural Research Center)

publication · 1 year ago

Microwave-activated carbons from tucuma (Astrocaryum aculeatum) seed for efficient removal of 2-nitrophenol from aqueous solutions

by Pascal S.Thue, Eder C.Lima, Silvio L.P.Dias, Cibele S. Umpierres, Glaydson S. dos Reis, Irineu A. S. de Brum, Wagner S. de Alencar, Guilherme L. Dotto (Federal University of Rio Grande do Sul (UFRGS), Federal University of Santa Maria (UFSM), Federal University of South and Southeast of Para (UNIFESSPA))

publication · 1 year ago

Synthesis and in silico evaluation of 1N-methyl-1S-methyl-2- nitroethylene (NMSM) derivatives against Alzheimer disease: to understand their interacting mechanism with acetylcholinesterase

by M. Kannan, P. Manivel, K. Geetha, J. Muthukumaran, H. Surya Prakash Rao, R. Krishna (Pondicherry University)

presentation · 1 year ago

Leveraging ChemAxon’s technology for future product developments

by Rosalind Sankey (ChemAxon, Elsevier)

presentation · 1 year ago

RInCHI Use Case

by István Őri, Gerd Blanke (ChemAxon, StructurePendium)

publication · 1 year ago

Synthesis, Pharmacology, and Molecular Docking Studies on 6-Desoxo-N-methylmorphinans as Potent Opioid Receptor Agonists

by Maria Dumitrascuta, Tanila Ben Haddou, Elena Guerrieri, Stefan M. Noha, Lea Schlafer, Helmut Schmidhammer, Mariana Spetea (University of Innsbruck)

presentation · 1 year ago

Enrichment of Analytical Data by Adding Chemical Information

by Patrick Boba (BSSN Software)

presentation · 1 year ago

Marvin: Chemical Drawing with ChemAxon's Tools

by Eufrozina Hoffmann (ChemAxon)

presentation · 1 year ago

ChemAxon and SciBite Use Case

by Neal Dunkinson (SciBite)

presentation · 1 year ago

ChemAxon and ONTOFORCE Use Case

by Peter Verrykt (ONTOFORCE)

presentation · 1 year ago

ChemAxon and Mestrelab Use Case

by Guy Desmarquets (Mestrelab Research)

presentation · 1 year ago

IDBS and ChemAxon Use Case

by Ian Peirson (IDBS)

presentation · 1 year ago

ChemAxon and Enamine Use Case

by Andrii Buvailo (Enamine)

presentation · 1 year ago

ChemAxon and Chemantics Use Case

by Matthias Nolte (ChemAxon, Chemantics)

presentation · 1 year ago

ChemAxon and Certara Use Case

by Nina Hofle (ChemAxon, Certara)

presentation · 1 year ago

Egis 5 years with ChemAxon

by András Dancsó (ChemAxon, Egis Pharmaceuticals)

presentation · 1 year ago

Certara and ChemAxon Use Case

by Aaron Hohos (Certara)

publication · 1 year 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 year ago

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

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

presentation · 1 year ago

ChemAxon Portfolio

by Dávid Malatinszky (ChemAxon)

publication · 1 year 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 year 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 year ago

IDBS & ChemAxon: Our Strategic Partnership

by Ian Peirson (IDBS)

presentation · 1 year ago

A Connected ELN

by Rory Macneil (ResearchSpace)

publication · 1 year 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 year ago

Wendy Warr's Report: European User Meeting 2019

by Wendy Warr (Wendy Warr & Associates)

Wendy Warr

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

Mastering MarvinJS - Drawing tool for Mastering Chemistry

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

presentation · 1 year ago

Marvin - Chemical drawing with ChemAxon’s Tools

by Eufrozina Hoffmann (ChemAxon)

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

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

publication · 1 year 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 · 1 year 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 · 1 year 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)

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