ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by MarvinSketch: 313

publication · 3 days 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 · 4 days 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 · 4 days 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 · 4 days ago

Designing High-Refractive Index Polymers Using Materials Informatics

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

publication · 6 days 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 · 6 days 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 · 3 weeks 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 · 3 weeks 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 month 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 month 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 month 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 · 2 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 · 2 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 · 2 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 · 4 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 · 4 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 · 4 months 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 · 4 months 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 · 5 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 · 5 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 · 6 months 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 · 6 months 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 · 6 months 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 · 6 months 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 · 6 months 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 · 6 months ago

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

publication · 8 months 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 · 8 months 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 · 8 months 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 · 8 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)

poster · 8 months 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 · 8 months 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 · 8 months ago

A Heteroaromatically Functionalized Hexamolybdate

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

publication · 8 months ago

Antivirulent and Antibiofilm Salicylidene Acylhydrazide Complexes in Solution and at Interfaces

by Shoghik Hakobyan (Umeå University)

publication · 8 months 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 · 8 months 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 · 8 months 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 · 8 months 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)

publication · 8 months ago

Micropollutants in European Rivers: A Mode of Action Survey to Support the Development of Effect-Based Tools for Water Monitoring

by Martin Krauss, Tobias Schulze, Wibke Busch, Susanne Schmidt, Ralph Kuhne, Rolf Altenburger (UFZ-Helmholtz Centre for Environmental Research)

publication · 8 months ago

Novel Aldimine-Type Schiff Bases of 4-Amino-5-[(3,4,5- trimethoxyphenyl)methyl]-1,2,4-triazole-3-thione/thiol: Docking Study, Synthesis, Biological Evaluation, and Anti-Tubulin Activity

by Alieh Ameri, Ghadamali Khodarahmi, Farshid Hassanzadeh, Hamid Forootanfar, Gholam-Hosein Hakimelahi (Academia Sinica, Isfahan University of Medical Sciences, Kerman University of Medical Sciences)

publication · 8 months ago

Synthesis, biological evaluation and molecular docking of novel chalconeecoumarin hybrids as anticancer and antimalarial agents

by Chanin Nantasenamat, Virapong Prachayasittikul, Prasit Mandi, Supaluk Prachayasittikul, Ratchanok Pingaew, Amporn Saekee, Somsak Ruchirawat (Mahidol University, Srinakharinwirot University, Chulabhorn Research Institute, Center of Excellence on Environmental Health and Toxicology (EHT))

publication · 8 months ago

NANPDB: A Resource for Natural Products from Northern African Sources

by Fidele Ntie-Kang, Kiran K. Telukunta, Kersten Döring, Conrad V. Simoben, Aurelien F. A. Moumbock, Yvette I. Malange, Leonel E. Njume, Joseph N. Yong, Wolfgang Sippl, Stefan Günther (Martin-Luther University of Halle-Wittenberg, University of Buea, University of Freiburg)

publication · 8 months ago

Extracting Conformational Ensembles of Small Molecules from Molecular Dynamics Simulations: Ampicillin as a Test Case

by Giuliano Malloci, Giovanni Serra, Andrea Bosin, Attilio Vittorio Vargiu (Cittadella Universitaria, University of Cagliari)

publication · 8 months ago

Physicochemical properties of medicinal compounds in the World Health Organisation's anatomical therapeutic chemical classification

by Francesca Pace, Frederick Lia, Claude Farrugia (University of Malta)

publication · 8 months ago

Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK)

by Chih-Hsiang Tu, Wen-Hsing Lin, Yi-Hui Peng, Tsu Hsu, Jian-Sung Wu, Chun-Yu Chang, Cheng-Tai Lu, Ping-Chiang Lyu, Chuan Shih, Weir-Torn Jiaang, Su-Ying Wu (National Tsing Hua University, National Health Research Institutes)

publication · 8 months ago

Fixed bed adsorption of Methylene Blue by ultrasonic surface modified chitin supported on sand

by G.L.Dotto, J.M. Nascimento dos Santos, R.Rosa, L.A.A.Pinto, F.A.Pavan, E.C.Lima (Federal University of Rio Grande do Sul, Federal University of Santa Maria (UFSM), Federal University of Rio Grande (FURG), Federal University of Pampa)

publication · 8 months ago

Preparation, characterization and application of microwave-assisted activated carbons from wood chips for removal of phenol from aqueous solution

by Pascal S.Thue, Matthew A.Adebayo, Eder C.Lima, Joseph M.Sieliechi, Fernando M.Machado, G.L.Dotto, Julio C.P.Vaghetti, Silvio L.P.Dias (Federal University of Rio Grande do Sul (UFRGS), University of Ngaoundere, Federal University of Agriculture, Federal University of Pelotas (UFPEL), Federal University of Santa Maria (UFSM))

publication · 8 months ago

Structure and function of multidrug and toxin extrusion proteins (MATEs) and their relevance to drug therapy and personalized medicine

by Anne T. Nies, Katja Damme, Stephan Kruck, Elke Schaeffeler, Matthias Schwab (University of Tübingen, Dr. Margarete Fischer-Bosch Institute of Clinical Pharmacology (IKP))

publication · 8 months ago

Selectivity of solid phase extraction of freshwater dissolved organic matter and its effect on ultrahigh resolution mass spectra

by Thorsten Reemtsma, Julia Raeke, Oliver J. Lechtenfeld, Peter Herzsprungd, Martin Wagner

publication · 8 months ago

Synthesis, characterisation and in vitro investigation of photodynamic activity of 5-(4-octadecanamidophenyl)-10,15,20-tris(N- methylpyridinium-3-yl)porphyrin trichloride on HeLa cells using low light fluence rate

by Nela Malatesti, Anja Harej, Sandra Kraljevic Pavelica, Martin Loncaric, Hrvoje Zorc, Karlo Wittine, Uros Andjelkovic, Djuro Josic (University of Rijeka, Boskovic Radmile Institute)

publication · 8 months ago

Chemical Compounds and Biological Activity of an Extract from Bougainvillea X Buttiana (Var. Rose) Holttum and Stand

by RIGOBERTO VILLANUEVA GUERRERO, RODOLFO ABARCA-VARGAS, VERA L. PETRICEVICH (UAEM)

presentation · 10 months ago

ChemAxon Prodcut Portfolio

by Ákos Tarcsay (ChemAxon)

presentation · 1 year ago

D360 Express on ChemAxon technology

by David Lowis (Certara)

Partner

presentation · 2 years ago

Small Molecules in Big Data: Proceed with Caution!

by Tanya Kelley (University of Miami)

news · 2 years ago

ChemAxon European Annual Meeting (UGM), Budapest, May 24-26, 2016

by Wendy Warr (Wendy Warr & Associates)

meeting report

presentation · 2 years ago

ChemAxon and quattro research

by Cathrin Mayer (Quattro Research)

presentation · 2 years ago

Macromolecule registration and analysis

by Jan Holst Jensen (Biochemfusion)

presentation · 2 years ago

MarvinSketch in publication

by Eufrozina Hoffmann (ChemAxon)

news · 3 years ago

ChemAxon US User Group Meeting, September 29-30, 2015, San Diego California

by Wendy Warr (Wendy Warr & Associates)

meeting report

presentation · 3 years ago

The ChemAxon Story

by Aurora Costache (ChemAxon)

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