ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by MarvinSketch: 335

news · 4 months ago

Wendy Warr's Report: Cheminfo Stories 2020

by Wendy Warr

presentation · 5 months ago

Portfolio Presentation

by Dávid Malatinszky, Jan Christopherson (ChemAxon)

publication · 10 months ago

Adsorption of perfluoroalkyl substances (PFAS) in groundwater by granular activated carbons: Roles of hydrophobicity of PFAS and carbon characteristics

by Minkyu Park, Shimin Wu, Israel J. Lopez, Joseph Y. Chang, Tanju Karanfil, Shane A. Snyder (Nanyang Technological University, University of Arizona, Clemson University)

publication · 10 months ago

Evaluation of commercially available styrene-co-maleic acid polymers for the extraction of membrane proteins from spinach chloroplast thylakoids

by Olena Korotych, Jyotirmoy Mondal, Kerim M. Gattás-Asfura, Jessica Hendricks, Barry D. Bruce (University of Florida, University of Tennessee at Knoxville)

publication · 11 months ago

Picogram per liter quantification of pyrethroid and organophosphate insecticides in surface waters: a result of large enrichment with liquid–liquid extraction and gas chromatography coupled to mass spectrometry using atmospheric pressure chemical ionization

by Juliane Hollender, Heinz Singer, Andrea Rösch, Birgit Beck (Eawag, Swiss Federal Institute of Aquatic Science and Technology, ETH Zurich)

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

In silico study of 4- phosphorylated derivatives of 1,3-oxazole as inhibitors of Candida albicans fructose-1,6- bisphosphate aldolase II

by Ivan V. Semenyuta, Oleksandr L. Kobzar, Diana M. Hodyna, Volodymyr S. Brovarets, Larysa O. Metelytsia (National Academy of Sciences of Ukraine)

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

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)

presentation · 1 year ago

Marvin: Chemical Drawing with ChemAxon's Tools

by Eufrozina Hoffmann (ChemAxon)

presentation · 1 year ago

ChemAxon Portfolio

by Dávid Malatinszky (ChemAxon)

publication · 1 year ago

Design, Synthesis, and Biological Evaluation of a New Series of Carvedilol Derivatives That Protect Sensory Hair Cells from Aminoglycoside-Induced Damage by Blocking the Mechanoelectrical Transducer Channel

by Simon E. Ward, Molly O’Reilly, Nerissa K. Kirkwood, Emma J. Kenyon, Rosemary Huckvale, Daire M. Cantillon, Simon J. Waddell, Guy P. Richardson, Corne J. Kros, Marco Derudas (University of Sussex, Cardiff University)

presentation · 1 year ago

Marvin - Chemical drawing with ChemAxon’s Tools

by Eufrozina Hoffmann (ChemAxon)

publication · 1 year ago

Characterization of the Penetration of the Blood–Brain Barrier by High-Performance Liquid Chromatography (HPLC) Using a Stationary Phase with an Immobilized Artificial Membrane

by Rafael Dolezal, Kamil Kuca, Ondrej Soukup, Natalie Karaskova, Karel Musil, Martin Novak, Nadezhda V. Maltsevskaya, David Malinak, Karel Kolar, Jana Zdarova Karasova (University of Hradec Kralove, Charles University, University of Defense Hradec Kralove)

publication · 1 year ago

Investigation of New Orexin 2 Receptor Modulators Using In Silico and In Vitro Methods

by Jana Janockova, Rafael Dolezal, Eugenie Nepovimova, Tereza Kobrlova, Marketa Benkova, Kamil Kuca, Jan Konecny, Eva Mezeiova, Michaela Melikova, Vendula Hepnarova, Avi Ring, Ondrej Soukup, Jan Korabecny (University Hospital Hradec Kralove, University of Defence, University of Hradec Kralove)

publication · 1 year ago

Synthesis, molecular docking and biological evaluation of N,N-disubstituted 2-aminothiazolines as a new class of butyrylcholinesterase and carboxylesterase inhibitors

by Rudy J. Richardson, Galina F. Makhaeva, Sofya V. Lushchekina, Natalia P. Boltneva, Olga G. Serebryakova, Sergey O. Bachurin, Tatyana S. Stupina, Alexey A. Terentiev, Igor V. Serkov, Alexey N. Proshin (Russian Academy of Sciences, University of Michigan)

publication · 1 year ago

2‐Phenylquinoline S. aureus NorA Efflux Pump Inhibitors: Evaluation of the Importance of Methoxy Group Introduction

by Katarzyna Kiec-Kononowicz, Gniewomir Latacz, Tommaso Felicetti, Rolando Cannalire, Donatella Pietrella, Annamaria Lubelska, Giuseppe Manfroni, Maria Letizia Barreca, Serena Massari, Oriana Tabarrini, Bryan D. Schindler, Glenn W. Kaatz, Violetta Cecchetti, Stefano Sabatini (Jagiellonian University Medical College, University of Perugia, Wayne State University)

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

Emerging Fluorescent Molecular Tracers to Guide Intra-Operative Surgical Decision-Making

by Pieterjan Debie, Sophie Hernot (Vrije University Brussel)

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)

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 Product Portfolio

by Dávid Malatinszky (ChemAxon)

publication · 1 year ago

Economical and Simple Preparation of Oleyl Bromide from Commercially Available Olive Oil

by Marcelo D. Preite, Francisco J. Castillo, Claudia M. Urbina, Rodrigo E. Faundez, Juan M. Manriquez, Ivonne A. Chavez (The Pontifical Catholic University of Chile)

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

Fourfold Filtered Statistical/Computational Approach for the Identification of Imidazole Compounds as HO-1 Inhibitors from Natural Products

by Valeria Pittalà, Loredana Salerno, Giuseppe Romeo, Giuseppe Floresta, Emanuele Amata, Davide Gentile, Agostino Marrazzo, Antonio Rescifina (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

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

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)

poster · 1 year ago

Simultaneous Detection of Oxygen and Hydrogen Peroxide on Fluorine Doped Tin Oxide Electrodes

by Tomasz Swebocki, Daniel Firganek, Karolina Dziąbowska, Żaneta Kłostowska, Anna Wcisło, Tadeusz Ossowski (Polish Academy of Sciences, University of Gdansk)

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

Identification of a selective inhibitor of human monocarboxylate transporter 4

by Yuya Futagi, Masaki Kobayashi, Katsuya Narumi, Ayako Furugen, Ken Iseki (Hokkaido University, Japan Society for the Promotion of Science (JSPS))

publication · 1 year ago

Inhibitory effects of arylcoumarin derivatives on Bacteroides fragilis D-lactate dehydrogenase

by Ozal Mutlu, Ozkan Danis, Basak Yuce-Dursun, Erennur Ugurel, Cihan Gunduz, Dilek Turgut-Balik (Marmara University, Yıldız Technical University, Manhattan College)

publication · 1 year ago

Purified NADH-cytochrome b5 reductase is a novel superoxide anion source inhibited by apocynin: sensitivity to nitric oxide and peroxynitrite

by Alejandro K. Samhan-Arias, Carlos Gutierrez-Merino (University of Extremadura)

publication · 1 year ago

LigQ: A Webserver to Select and Prepare Ligands for Virtual 2 Screening

by Xavier Barril, Marcelo A. Marti, Adrian G. Turjanski, Leandro Radusky, Sergio Ruiz-Carmona, Carlos Modenutti (University of Buenos Aires, University of Barcelona, Catalan Institution for Research and Advanced Studies (ICREA))

publication · 1 year ago

In Silico Fragment-Based Design Identifies Subfamily B1 Metallo-B- lactamase Inhibitors

by Christopher J. Schofield, Colin W. G. Fishwick, Ricky Cain, Jurgen Brem, David Zollman, Michael A. McDonough, Rachel M. Johnson, James Spencer, Anne Makena, Martine I. Abboud, Samuel Cahill, Sook Y. Lee, Peter J. McHugh (University of Leeds, University of Oxford, University of Bristol, John Radcliffe Hospital)

publication · 1 year ago

PSMA-targeted contrast agents for intraoperative imaging of prostate cancer

by Jeong Heon Lee, Kai Bao, Georges El Fakhri, Hak Soo Choi, Homan Kang, Kate Park (Harvard Medical School, Massachusetts General Hospital, Shenyang Pharmaceutical University)

publication · 1 year ago

Site-Specific In Vivo Bioorthogonal Ligation via Chemical Modulation

by Heebeom Koo, Jeong Heon Lee, Kai Bao, Yunshan Wu, Georges El Fakhri, Maged Henary, Seok Hyun Yun, Hak Soo Choi (Harvard Medical School, Massachusetts General Hospital, The Catholic University of Korea, Georgia State University, Gordon Center for Medical Imaging, Wellman Center for Photomedicine)

publication · 1 year ago

Structural and Thermodynamic Basis of (+)-α-Pinene Binding to Human Cytochrome P450 2B6

by P. Ross Wilderman, Manish B. Shah, Hyun-Hee Jang, C. David Stout, James R. Halpert (The Scripps Research Institute, University of California)

publication · 1 year ago

Optimization of a 1,3,4-oxadiazole series for inhibition of Ca2þ/ calmodulin-stimulated activity of adenylyl cyclases 1 and 8 for the treatment of chronic pain

by Jatinder Kaur, Monica Soto-Velasquez, Zhong Ding, Ahmadreza Ghanbarpour, Markus A. Lill, Richard M. van Rijn, Val J. Watts, Daniel P. Flaherty (Purdue University)

publication · 1 year ago

Novel medium-throughput technique for investigating drug-cyclodextrin complexation by pH-metric titration using the partition coefficient method

by György T. Balogh, Lajos Szentee, Gergo Dargo, Krisztina Boros, Laszlo Peter, Milo Malanga, Tamas Sohajda (Richter Gedeon, Hungarian Academy of Sciences, Budapest University of Technology and Economics, Cyclolab Cyclodextrin Research and Development Ltd)

publication · 2 years ago

A Homodimer Model Can Resolve the Conundrum as to How Cytochrome P450 Oxidoreductase and Cytochrome b5 Compete for the Same Binding Site on Cytochrome P450c17

by Michael W. Parker, Jessica K. Holien, Alan J. Conley, C. Jo Corbin, Raymond J. Rodgers, Lisandra L. Martin (Monash University, University of California Davis, University of Melbourne, University of Adelaide, St. Vincent's Institute of Medical Research)

publication · 2 years ago

Design, Modeling, Synthesis and in Vitro Evaluation of New DPP-IV Inhibitors

by Ahmed S. Mehanna, Rachit M. Shah, Moataz A. Hendawy (University of Minnesota, MCPHS University)

publication · 2 years 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 years ago

P-Type Low-Molecular-Weight Hydrogelators

by Emily R. Draper, Bart Dietrich, Christopher Brasnett, Stephen Sproules, Tom O. McDonald, Annela M. Seddon, and Dave J. Adams (University of Liverpool, University of Glasgow, University of Bristol)

publication · 2 years 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 · 2 years 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 · 2 years 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 · 2 years 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 · 2 years ago

LC-UV-HRMS dereplication of secondary metabolites from Brazilian Vernonieae (Asteraceae) species supported through in-house database

by Marilia Elias Gallon, Olakunle Adeboye Jaiyesimi, Leonardo Gobbo-Neto (University of Sao Paulo)

publication · 2 years ago

Synthesis of a Fluorescent Analogue of Paclitaxel that Selectively Binds Microtubules and Sensitively Detects Efflux by P-Glycoprotein

by Molly M. Lee, Zhe Gao, Blake R. Peterson (The University of Kansas)

publication · 2 years ago

Towards the systematic crystallisation of molecular ionic cocrystals: insights from computed crystal form landscapes

by Sharmarke Mohamed, Ahmad A. Alwan, Tomislav Friščić, Andrew J. Morris, Mihails Arhangelskis (Khalifa University of Science and Technology, McGill University, University of Birmingham)

publication · 2 years ago

Optimization of 2-Anilino 4-Amino Substituted Quinazolines into Potent Antimalarial Agents with Oral in Vivo Activity

publication · 2 years ago

DD-01. Ligand and Structure-Based Virtual Screening to Discover Polypharmacological Dual EGFR and BRD4 Inhibitors

by Stephan Schurer, Saurabh Mehta, Nagi Ayad, Bryce Allen (University of Miami)

publication · 2 years ago

Design, preparation and application of a Pirkle-type chiral stationary phase for enantioseparation of some racemic organic acids and molecular dynamics studies

by Reşit Çakmak, Selami Ercan, Murat Sünkür, Hayrullah Yılmaz, Giray Topal (Batman University, Dicle University)

publication · 2 years ago

Ion-Pairing with Spermine Targets Theophylline To the Lungs via the Polyamine Transport System

by Jasminder Chana, Ben Forbes, Stuart A. Jones, Faiza Benaouda, Benedetta M. Dal Corno, David J. Barlow, Robert C. Hider, Clive P. Page (King’s College London)

publication · 2 years 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)

poster · 2 years ago

Partitioning kinetics of polar organic contaminants to Oasis HLB® as a function of pH and ionic strength for optimisation of passive sampling and solid phase extraction approaches

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

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