ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by Marvin: 175

publication · 6 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 · 7 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 · 7 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 · 7 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 · 7 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 · 7 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 · 8 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 · 8 months 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 · 8 months 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 · 8 months ago

Comparative Evaluation of Covalent Docking Tools

by György M. Keserű, ́György G. Ferenczy, Andrea Scarpino (Hungarian Academy of Sciences)

news · 8 months ago

ONTOFORCE and ChemAxon facilitate linked chemical data search

(ChemAxon, ONTOFORCE)

press release

publication · 8 months 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 · 8 months 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 · 8 months 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 · 8 months 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 · 8 months 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 · 8 months 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 · 8 months 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 · 9 months ago

ChemAxon TechTalk in San Francisco, CA

publication · 9 months 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 · 9 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 · 9 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 · 9 months 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 · 9 months 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)

publication · 9 months ago

Secondary Metabolites from Cissampelos, A Possible Source for New Leads with Anti-Inflammatory Activity

by Francisco Jaime Bezerra Mendonça Júnior, José Maria Barbosa Filho, Luciana Scotti, Marcus Tullius Scotti, Mateus F. Alves, Sílvia A. L. de Melo, Sócrates G. dos Santos, Margareth de F. F. M. Diniz (Federal University of Paraiba, State University of Paraiba)

publication · 10 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 · 10 months ago

Emerging investigators series: occurrence and fate of emerging organic contaminants in wastewater treatment plants with an enhanced nitrification step

by Yue Xing, Yaochun Yu, Yujie Men (University of Illinois)

publication · 10 months ago

Synthesis and biological evaluation of lipophilic teicoplanin pseudoaglycon derivatives containing a substituted triazole function

by Zsolt Szűcs, Magdolna Csávás, Erzsébet Rőth, Anikó Borbás, Gyula Batta, Florent Perret, Eszter Ostorházi, Réka Szatmári, Evelien Vanderlinden, Lieve Naesens, Pál Herczegh (Semmelweis University, KU Leuven, University of Debrecen, Université Lyon)

publication · 10 months ago

Discovery of LRE1 as a specific and allosteric inhibitor of soluble adenylyl cyclase

publication · 10 months ago

Thermal Diffusion of Nucleotides

by Zilin Wang, Hartmut Kriegs, Simone Wiegand (Forschungszentrum Jülich GmbH)

publication · 10 months ago

Effect-directed analysis (EDA) of Danube River water sample receiving untreated municipal wastewater from Novi Sad, Serbia

by Martin Krauss, Werner Brack, Muhammad Arslan Kamal Hashmi, Beate I. Escher, Ivana Teodorovic (Helmholtz Centre for Environmental Research, University Tübingen, University of Novi Sad)

publication · 10 months ago

Large-Scale Computational Screening Identifies First in Class Multitarget Inhibitor of EGFR Kinase and BRD4

by Stephan C. Schürer, Bryce K. Allen, Saurabh Mehta, Ernst Schönbrunn, Stewart W. J. Ember, Nagi Ayad (University of Miami, Delhi Technological University, H. Lee Moffitt Cancer Center and Research Institute)

publication · 10 months ago

Identification of Mutagenic Aromatic Amines in River Samples with Industrial Wastewater Impact

by Martin Krauss, Werner Brack, Melis Muz, Janek Paul Dann, Felix Jager (Helmholtz Centre for Environmental Research, Aachen University)

publication · 10 months ago

Immunogenicity Testing of Lipidoids In Vitro and In Silico: Modulating Lipidoid-Mediated TLR4 Activation by Nanoparticle Design

by Kaushik Thanki, Xianghui Zeng, Emily Falkenberg, Henrik Franzyk, Camilla Foged, Anne Marit de Groot, Monique Gangloff, Djai C.J. van Bijnen, Willem van Eden, Hanne M. Nielsen, Femke Broere, Nick J. Gay, Alice J.A.M. Sijts

publication · 10 months ago

Chemistry and medicinal uses of the subfamily Barnadesioideae (Asteraceae)

by Gari V. Ccana-Ccapatinta, Marcelo Monge, Paola L. Ferreira, Fernando B. Da Costa (University of Campinas, University of Sao Paulo, Ribeirao Preto (FFCLRP))

publication · 10 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)

publication · 10 months ago

Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations

by Stephan C. Schürer, Bryce K. Allen, Saurabh Mehta, Stuart W. J. Ember, Jin-Yi Zhu, Ernst Schönbrunn, Nagi G. Ayad (University of Miami, Delhi Technological University, H. Lee Moffitt Cancer Center and Research Institute)

publication · 10 months ago

Conformation-switchable helical polypeptide eliciting selective pro-apoptotic activity for cancer therapy

by DaeYong Leea, Soo-Hwan Leeb, Youjin Nab, Ilkoo Noha, JongHoon Haa, Jisang Yooa, Hyun Bae Banga, Jong Hyun Parka, Ki Jun Jeonga, Chae-Ok Yunb, Yeu-Chun Kima (Korea Advanced Institute of Science and Technology, Hanyang University)

publication · 10 months ago

Engineering of small interfering RNA-loaded lipidoid-poly(DL-lactic-co- glycolic acid) hybrid nanoparticles for highly efficient and safe gene silencing: A quality by design-based approach

by Kaushik Thanki, Xianghui Zeng, Sarah Justesen, Sarah Tejlmann, Emily Falkenberg, Elize Van Driessche, Hanne Mørck Nielsen, Henrik Franzyk, Camilla Foged (University of Copenhagen)

publication · 10 months ago

Discovery and Characterization of a Peptoid with Antifungal Activity against Cryptococcus neoformans

by Ashley E. Corson, Scott A. Armstrong, Matthew E. Wright, Erin E. McClelland, Kevin L. Bicker (Middle Tennessee State University)

publication · 10 months ago

Development of a Reverse Phase HPLC Retention Index Model for Nontargeted Metabolomics Using Synthetic Compounds.

by L. Mark Hall, Dennis W. Hill, Kelly Bugden, Shannon Cawley, Lowell H. Hall, Ming-Hui Chen, David F. Grant (University of Connecticut)

publication · 10 months ago

Design and synthesis of a new series of 3,5-disubstituted isoxazoles active against Trypanosoma cruzi and Leishmania amazonensis

by Rafael da Rosa, Milene Hoehr de Moraes, Lara Almida Zimmermann, Eloir Paulo Schenkel, Mario Steindel, Lílian Sibelle Campos Bernardes

publication · 10 months ago

Classification of carcinogenic and mutagenic properties using machine learning method

by N.S Hari Narayana Moorthy, Surendra Kumar, Vasanthanathan Poongavanam (Universidade do Porto, University of Southern Denmark, Das Northern India Institute of Technology)

publication · 10 months ago

Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM

by Maksim Misin, Maxim V. Fedorov, David S. Palmer (University of Strathclyde)

publication · 10 months ago

A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands

by György M. Keserű, Ádam A. Kelemen, ́György G. Ferenczy (Hungarian Academy of Sciences)

publication · 10 months ago

A Density Functional Study of the Inhibition of the Anthrax Lethal Factor Toxin by Quinoline-based small Molecules related to Aminoquinuride (NSC 12155).

by Juan-Sebastián Gómez-Jeria (University of Chile)

publication · 10 months ago

An in-depth assessment into simultaneous monitoring of dissolved reactive phosphorus (DRP) and low-molecular-weight organic phosphorus (LMWOP) in aquatic environments using diffusive gradients in thin films (DGT)

by Christian Wilhelm Mohr, Rolf David Vogt, Oddvar Royset, Tom Andersen, Neha Amit Parekh (University of Oslo, Norwegian Institute for Water Research (NIVA))

publication · 10 months ago

Virtual Screening for UDP-Galactopyranose Mutase Ligands Identifies a New Class of Antimycobacterial Agents

by Brian K. Shoichet, Virginia A. Kincaid, Nir London, Kittikhun Wangkanont, Darryl A. Wesener, Sarah A. Marcus, Annie Heroux, Lyudmila Nedyalkova, Adel M. Talaat, Katrina T. Forest, Laura L. Kiessling (University of Toronto, University of Wisconsin, University of California, Brookhaven National Laboratories)

publication · 11 months ago

Antivirulent and Antibiofilm Salicylidene Acylhydrazide Complexes in Solution and at Interfaces

by Shoghik Hakobyan (Umeå University)

news · 11 months ago

Bio-ITech integrates ChemAxon's chemical editor Marvin JS - adding chemistry support to their ELN

(ChemAxon, Bio-ITech)

press release

publication · 11 months ago

Synthesis and Cytotoxic Activity of Self-Assembling Squalene Conjugates of 3-[(Pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one Anticancer Agents

by Eric Buchy, Sabrina Valetti, Simona Mura, Julie Mougin, Claire Troufflard, Patrick Couvreur, Didier Desmaële

publication · 11 months ago

Efficient biotransformation of non-steroid anti-inflammatory drugs by endophytic and epiphytic fungi from dried leaves of a medicinal plant, Plantago lanceolata L.

by Sándor Gonda, Zsolt Szűcs, Borbála Balla, Gábor Vasas, Attila Kiss-Szikszai (University of Debrecen)

publication · 11 months ago

Poly(ethylene oxide)-based block copolymers with very high molecular weights for biomimetic calcium phosphate mineralization

by Tobias Mai, Susanne Boye, Jiayin Yuan, Antje Volkel, Marlies Grawert, Christina Gunter, Albena Ledererb, Andreas Taubert (University of Potsdam)

publication · 11 months ago

Exploring 5-nitrofuran derivatives against nosocomial pathogens: Synthesis, antimicrobial activity and chemometric analysis

by Rodrigo Rocha Zorzi, Salomão Dória Jorge, Fanny Palace-Berl, Kerly Fernanda Mesquita Pasqualoto, Leandro de Sá Bortolozzo, André Murillo de Castro Siqueira, Leoberto Costa Tavares (Universidade de São Paulo)

publication · 11 months ago

Scaffold hopping approach on the route to selective tankyrase inhibitors

by Antonio Macchiarulo, Paride Liscio, Andrea Carotti, Stefania Asciutti, Martina Ferri, Maira M. Pires, Sara Valloscuro, Jacob Ziff, Neil R. Clark, Stuart A. Aaronson, Roberto Pellicciari, Emidio Camaioni (University of Perugia, Icahn School of Medicine at Mount Sinai)

publication · 11 months ago

Phenylpropiophenone derivatives as potential anticancer agents: Synthesis, biological evaluation and quantitative structureeactivity relationship study

by Sote M. Vladimirov, Branka M. Ivkovic, Katarina Nikolic, Zeljko S. Zizak, Radmila B. Novakovic, Olivera A. Cudina, Bojana B. Ilic (University of Belgrade, Institute of Oncology and Radiology of Serbia)

publication · 11 months ago

TarPred: a web application for predicting therapeutic and side ef- fect targets of chemical compounds

by Faten Alchab, Laurent Ettouati, Zouhair Bouaziz, Andre Bollacke, Jean-Guy Delcros, Christoph G.W. Gertzen, Holger Gohlke, Noel Pinaud, Mathieu Marchivie, Jean Guillon, Bernard Fenet, Joachim Jose, Marc Le Borgne (Shanghai Institute of Materia Medica, East China University of Science and Technology, University of Washington)

publication · 11 months ago

A new water-soluble ligand for efficient copper-catalyzed Huisgen cycloaddition of aliphatic azides and alkynes

by Przemysław W. Szafranski, Patryk Kasza, Marek T. Cegła (Jagiellonian University Medical College)

publication · 11 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 · 11 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)

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