ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by MarvinSketch: 328

publication · 3 weeks 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 · 3 weeks ago

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

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

publication · 3 weeks ago

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

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

publication · 1 month 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 · 2 months ago

Marvin: Chemical Drawing with ChemAxon's Tools

by Eufrozina Hoffmann (ChemAxon)

presentation · 3 months ago

ChemAxon Portfolio

by Dávid Malatinszky (ChemAxon)

publication · 4 months 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 · 5 months ago

Marvin - Chemical drawing with ChemAxon’s Tools

by Eufrozina Hoffmann (ChemAxon)

publication · 5 months 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 · 5 months 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 · 5 months 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 · 5 months 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 · 5 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 · 5 months ago

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

by Pieterjan Debie, Sophie Hernot (Vrije University Brussel)

publication · 5 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 · 5 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 · 5 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 · 5 months ago

ChemAxon Product Portfolio

by Dávid Malatinszky (ChemAxon)

publication · 5 months 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 · 5 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 · 5 months 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 · 5 months ago

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

by Hiromasa Kaneko (Meiji University)

publication · 7 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 · 7 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)

poster · 7 months 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 · 7 months ago

Designing High-Refractive Index Polymers Using Materials Informatics

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

publication · 7 months 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 · 7 months 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 · 8 months 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 · 8 months 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 · 8 months 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 · 8 months 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 · 8 months 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 · 9 months 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 · 9 months 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 · 9 months 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 · 11 months 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 · 11 months 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 · 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

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 · 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

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

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 · 1 year 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 · 1 year 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 · 1 year ago

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

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

poster · 1 year 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)

publication · 1 year ago

Application of phenol red as a marker ligand for bilirubin binding site at subdomain IIA on human serum albumin

by Jolanta Sochacka (Medical University of Silesia)

publication · 1 year ago

A Heteroaromatically Functionalized Hexamolybdate

by Merinda R. Healey, Stephen P. Best, Lars Goerigk, Chris Ritchie (University of Melbourne)

publication · 1 year ago

Antivirulent and Antibiofilm Salicylidene Acylhydrazide Complexes in Solution and at Interfaces

by Shoghik Hakobyan (Umeå University)

publication · 1 year ago

Structural characterization of form I of anhydrous rifampicin

by Amanda Laura Ibiapino, Rafael Cardoso Seiceira, Altivo Pitaluga Jr., Antonio Carlos Trindaded, Fabio Furlan Ferreira (Federal University of ABC (UFABC), Laboratory of Solid State Studies (LEES), Federal University of Rio de Janeiro (UFRJ), Federal Institute of São Paulo)

publication · 1 year ago

Structural Characterization of Alkylsilane and Fluoroalkylsilane Self- Assembled Monolayers on SiO2 by Molecular Dynamics Simulations

by Otello Maria Roscioni, Luca Muccioli, Alexander Mityashin, Jeró ̂me Cornil, Claudio Zannoni (Université de Bordeaux, Università di Bologna, Université de Mons)

publication · 1 year ago

Theoretical Study of Phosphoethanolamine: A Synthetic Anticancer Agent with Broad Antitumor Activity

by Vitor Prates Lorenzo, Francisco Jaime Bezerra Mendonça Júnior, José Maria Barbosa Filho, Luciana Scotti, Marcus Tullius Scotti (Federal University of Paraiba, Federal Institute of Sertao Pernambucano, State University of Paraiba)

publication · 1 year ago

Aromatic glycosyl disulfide derivatives: Evaluation of their inhibitory activities against Trypanosoma cruzi

by Bessy Gutiérrez, Christian Muñoz, Luis Osorio, Krisztina Fehér, Tünde-Zita Illyés, Zsuzsa Papp, Ambati Ashok Kumar, Katalin E. Kövér, Hernán Sagua, Jorge E. Araya, Patricio Morales, László Szilágyi, Jorge González (University of Antofagasta, University of Debrecen, University of Ghent)

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