ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by JChem for Excel: 93

news · 6 days ago

Wendy Warr's Report: Cheminfo Stories 2020

by Wendy Warr

publication · 8 months ago

Ligand-Based Virtual Screening Using Tailored Ensembles: A Prioritization Tool for Dual A2A Adenosine Receptor Antagonists / Monoamine Oxidase B Inhibitors

by Yunierkis Pérez-Castillo, Maykel Cruz-Monteagudo, Aliuska Morales Helguera, M. Natalia D.S. Cordeiroc, Eduardo Tejerad, Cesar Paz-y-Minod, Aminael Sanchez-Rodriguez, Marta Teijeira Bautista, Evys Ancede-Gallardo, Fernando Cagide, Fernanda Borges (Central University of Las Villas, University of Porto)

publication · 9 months ago

Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators

by Andrew J. Morris, Willem-Jan Keune, Frances Potjewyd, Tatjana Heidebrecht, Fernando Salgado-Polo, Simon J. F. Macdonald, Lakshman Chelvarajan, Ahmed Abdel Latif, Sony Soman, Allan J. B. Watson, Craig Jamieson, Anastassis Perrakis (University of Strathclyde, Lexington Veterans Affairs Medical Center, GlaxoSmithKline R&D, The Netherlands Cancer Institute)

publication · 10 months ago

Discovery of small molecule inhibitors of adenovirus by disrupting E3-19K/ HLA-A2 interactions

by Jinhong Rena, Nikita R. Dsouzab, Hui Dengc, Hyun Leea, Marlene Bouvierc, Michael E. Johnsona (University of Illinois)

presentation · 11 months ago

Certara and ChemAxon Use Case

by Aaron Hohos (Certara)

publication · 1 year ago

Vacuum-assisted evaporative concentration combined with LC-HRMS/MS for ultra-trace-level screening of organic micropollutants in environmental water samples

by Philipp Longree, Jonas Mechelke (Eawag, ETH Zurich)

presentation · 1 year ago

ChemAxon Portfolio

by Dávid Malatinszky (ChemAxon)

publication · 1 year ago

Identification of Unknown Antiandrogenic Compounds in Surface Waters by Effect-Directed Analysis (EDA) Using a Parallel Fractionation Approach

by Martin Krauss, Werner Brack, Matthias Muschket, Carolina Di Paolo, Andrew J. Tindall, Gerald Touak, Audrey Phan, Kristina Kirchner, Thomas-Benjamin Seiler, Henner Hollert (Helmholtz Centre for Environmental Research, RWTH Aachen University)

publication · 1 year ago

Non-blocking modulation contributes to sodium channel inhibition by a covalently attached photoreactive riluzole analog

by András Málnási-Csizmadia, Arpad Mike, Peter Lukacs, Matyas C. Foldi, Luca Valanszki, Emilio Casanova, Beata Biri-Kovacs, Laszlo Nyitray (Eötvös Loránd University, Hungarian Academy of Sciences, Medical University of Vienna, Ludwig Boltzmann Institute for Cancer Research)

publication · 1 year ago

Aquatic toxicity of several textile dye formulations: Acute and chronic assays with Daphnia magna and Raphidocelis subcapitata

by Emilio Benfenati, Anna Lombardo, Roberta Croce, Filippo Cina, Gregory Crispeyn, Claudia Ileana Cappelli, Matteo Vian, Simone Maiorana, Diego Baderna (IRCCS Laboratory of Environmental Chemistry and Toxicology)

publication · 1 year ago

Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides

publication · 1 year ago

Discovery of small molecule inhibitors of adenovirus by disrupting E3-19K/ HLA-A2 interactions

by Michael E. Johnson, Hyun Lee, Jinhong Ren, Nikita R. Dsouza, Hui Deng, Marlene Bouvier (University of Illinois at Chicago)

publication · 1 year ago

Identification of novel small molecule inhibitors against NS2B/NS3 serine protease from Zika virus

by Michael E. Johnson, Amy J. Rice, Hyun Lee, Jinhong Ren, Salvatore Nocadello, Isabel Ojeda, Samuel Light, George Minasov, Jason Vargas, Dhanapalan Nagarathnam, Wayne F. Anderson (University of Illinois at Chicago, Northwestern University)

poster · 1 year ago

Design, selection and in vitro evaluation of potential, small-molecule complement C1s inhibitors

by György Dormán, István Hajdú, Zsolt Lőrincz, Sándor Cseh, Beáta Flachner, Katalin Szilágyi, Péter Gál, Péter Závodszky (Hungarian Academy of Sciences, Targetex Biosciences, University of Szeged)

publication · 1 year ago

Passive Permeability of Planar Lipid Bilayers to Organic Anions

by Andrea Ebert, Christof Hannesschlaeger, Kai-Uwe Goss, Peter Pohl (Helmholtz Centre for Environmental Research, Johannes Kepler University Linz, Martin Luther University)

publication · 1 year ago

Occurrence of emerging persistent and mobile organic contaminants in European water samples

by Thorsten Reemtsma, Stefanie Schulze, Daniel Zahn, Rosa Montes, Rosario Rodil, Jose Benito Quintana, Thomas P. Knepper, Urs Berger (Helmholtz Centre for Environmental Research, Hochschule Fresenius University of Applied Sciences, University of Santiago, University of Leipzig)

publication · 1 year ago

Vacuum-assisted evaporative concentration combined with LC-HRMS/MS for ultra-trace-level screening of organic micropollutants in environmental water samples

by Philipp Longree, Juliane Hollender, Heinz Singer, Jonas Mechelke (Eawag, Swiss Federal Institute of Aquatic Science and Technology, ETH Zurich)

publication · 1 year ago

Performance of combined fragmentation and retention prediction for the identification of organic micropollutants by LC-HRMS

by Martin Krauss, Tobias Schulze, Werner Brack, Emma L. Schymanski, Meng Hu, Erik Muller, Christoph Ruttkies (Eawag, Helmholtz Centre for Environmental Research, RWTH Aachen University, University of Luxembourg, Leibniz Institute of Plant Biochemistry)

publication · 1 year ago

Chemical characterization and ecotoxicity of three soil foaming agents used in mechanized tunneling

by Emilio Benfenati, Alberto Pogliaghi, Diego Baderna, Eleonora Lomazzi, Alice Passoni, Maria Ifigeneia Petoumenou, Renzo Bagnati, Marco Lodi, Aldo Viarengo, Susanna Sforzini, Roberto Fanelli (IRCCS Laboratory of Environmental Chemistry and Toxicology, University of Piemonte Orientale “A. Avogadro”)

publication · 1 year ago

Aquatic toxicity of several textile dye formulations: Acute and chronic assays with Daphnia magna and Raphidocelis subcapitata

by Emilio Benfenati, Anna Lombardo, Roberta Croce, Filippo Cina, Gregory Crispeyn, Claudia Ileana Cappelli, Matteo Vian, Simone Maiorana, Diego Baderna (IRCCS Laboratory of Environmental Chemistry and Toxicology)

publication · 1 year ago

In-silico profiling of the biological activities of Amaryllidaceae alkaloids

by Eman Shawky (Alexandria University)

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)

presentation · 1 year ago

Certara-ChemAxon Synchrony for seamless analysis and design

by Ákos Tarcsay (ChemAxon, Certara)

publication · 1 year ago

Minimalist Approach to Design of ComplexityEnriched Bioactive Small Molecules: Discovery of Phenanthrenoid Mimics as Antiproliferative Agents

by Fernando Alonso, Maria Josefina Quezada, Gabriel F. Gola, Victoria Richmond, Gabriela M. Cabrera, Andrea A. Barquero, Javier A. Ramirez (University of Buenos Aires)

publication · 1 year 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 · 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)

presentation · 2 years ago

Revisiting Mutagenicity in River Rhine: Identification of Mutagenic Aromatic Amines

by Werner Brack, Melis Muz, Daniel Cassier, Arnold Bahlmann Martin Krauss (Helmholtz Centre for Environmental Research)

publication · 2 years ago

Vessel-Specific Reintroduction of CINNAMOYL-COA REDUCTASE1 (CCR1) in Dwarfed ccr1 Mutants Restores Vessel and Xylary Fiber Integrity and Increases Biomass

by Barbara De Meester, Lisanne de Vries, Merve Özparpucu, Notburga Gierlinger, Sander Corneillie, Andreas Pallidis, Geert Goeminne, Kris Morreel, Michiel De Bruyne, Riet De Rycke, Ruben Vanholme, Wout Boerjan (Ghent University, University of Natural Resources and Life Sciences Vienna, Swiss Federal Institute of Technology, Swiss Federal Laboratories of Materials Science and Technology)

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

The discovery of 2-substituted phenol quinazolines as potent RET kinase inhibitors with improved KDR selectivity

publication · 2 years ago

Anilinoquinazoline inhibitors of the RET kinase domain—Elaboration of the 7-position

by Niall M. Hamilton, Allan M. Jordan, Amanda J. Lyons, Helen F. Small, Ian D. Waddell, Donald J. Ogilvie, Gemma V. Hopkins, Bohdan Waszkowycz, Habiba Begum, Emma Fairweather, Samantha Fritzl, Kristin Goldberg, H. Nikki March, Rebecca Newton, Swamy Vishwanath, Amanda J. Watso (University of Manchester)

publication · 2 years ago

Promiscuity and selectivity of bitter molecules and their receptors

by Masha Y. Niv, Antonella Di Pizio (The Hebrew University of Jerusalem)

publication · 2 years ago

First-in-Class Chemical Probes against Poly(ADP-ribose) Glycohydrolase (PARG) Inhibit DNA Repair with Differential Pharmacology to Olaparib

by Emma E. Fairweather, Nicola S. Hamilton, James R. Hitchin, Dominic I. James, Allan M. Jordan, Ian D. Waddell, Donald J. Ogilvie, Alison E. McGonagle, Kate M. Smith, Bohdan Waszkowycz, Louise A. Griffiths, Colin P. Hutton, Stuart Jones, Paul Kelly, Helen Small, Alexandra I. J. Stowell, Julie Tucker (AstraZeneca, University of Manchester)

publication · 2 years ago

Matrix effects in human urine analysis using multi-targeted liquid chromatography-tandem mass spectrometry

by Linda Schlittenbauer, Bettina Seiwert, Thorsten Reemtsma (UFZ-Helmholtz Centre for Environmental Research)

publication · 2 years ago

Quantitative structure-permeability relationships at various pH values for acidic and basic drugs and drug-like compounds

by Uko Maran, M. Oja (University of Tartu)

publication · 2 years ago

Computational analysis and ratiometric comparison approaches aimed to assist column selection in hydrophilic interaction liquid chromatography-tandem mass spectrometry targeted metabolomics

by Ioannis Sampsonidis, Michael Witting, Helen G. Gika, Philippe Schmitt-Kopplin, Georgios A. Theodoridis, Wendelin Kochb, Christina Virgilioua

publication · 2 years ago

Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR Fragments

by László Kovács, Róbert Kiss, György M. Keserű, Zsolt Lőrincz, Ádám Andor Kelemen, György Ferenczy, Beáta Flachner (Hungarian Academy of Sciences)

presentation · 2 years ago

JChem for Office goes online

by Ákos Papp (ChemAxon)

presentation · 2 years ago

User Experience with ChemAxon Software at GSK - Past, Present & Future

by Stephen Swanson (ChemAxon, GlaxoSmithKline)

news · 2 years ago

ChemAxon European User Meeting, Budapest, March 20-22, 2018

by Wendy Warr (ChemAxon, Wendy Warr & Associates)

Wendy Warr

presentation · 4 years ago

JChem for Office

by Ákos Papp (ChemAxon)

publication · 5 years ago

Chemical Interrogation of the Neuronal Kinome Using a Primary Cell-Based Screening Assay

by Stephan C. Schürer, Vance Lemmon, Hassan Al-Ali, John L. Bixby (University of Miami)

publication · 6 years ago

How Are Fragments Optimized? A Retrospective Analysis of 145 Fragment Optimizations

by György M. Keserű, György Ferenczy (Richter Gedeon, Semmelweis University)

presentation · 7 years ago

JChem for Office - Handle, Share and Report your Research Data with Live Chemistry in a Familiar Suite of Tools

by Aurora Costache, Viktor Hámori (ChemAxon)

presentation · 7 years ago

New 6.0 release bits

by Aurora Costache (ChemAxon)

presentation · 7 years ago

Sequence or structure - "You say tomaytoe, I say tomahto"

by Jan Holst Jensen (Biochemfusion)

Partner

publication · 7 years ago

Nonsteroidal anti-inflammatory drug sensitizes Mycobacterium tuberculosis to endogenous and exogenous antimicrobials

presentation · 7 years ago

JChem for Excel: A better fit for my needs

by Anna Gulyás-Forró (ChemAxon)

publication · 7 years ago

Novel Steroid Inhibitors of Glucose 6-Phosphate Dehydrogenase

by Niall M. Hamilton, Martin Dawson, Emma E. Fairweather, Nicola S. Hamilton, James R. Hitchin, Dominic I. James, Stuart D. Jones, Allan M. Jordan, Amanda J. Lyons, Helen F. Small, Graeme J. Thomson, Ian D. Waddell, Donald J. Ogilvie (Paterson Institute for Cancer Research)

presentation · 7 years ago

Discovery in a Box: Integrated Suite of Applications Supporting the Discovery Process

by Yvonne Shimshock (DeltaSoft)

Partner

presentation · 7 years ago

Compound registration using JChem for Excel

by Chip Allee (CeuticalSoft)

Partner

presentation · 7 years ago

Helium: Easily Making Disparate, Cross-Source Data Available To ChemAxon Software

by James Pearson (Ceiba)

Partner

webinar · 7 years ago

Demonstration of JChem for Excel and Reactor

by David Deng (ChemAxon)

publication · 8 years ago

Solid-phase synthesis and chemical space analysis of a 190-membered alkaloid/terpenoid-like library

by Gustavo Moura-Letts, Christine M. DiBlasi, Renato A. Bauer, Derek S. Tan (Memorial Sloan-Kettering Cancer Center)

publication · 8 years ago

Toward Global Metabolomics Analysis with Hydrophilic Interaction Liquid ChromatographyMass Spectrometry: Improved Metabolite Identification by Retention Time Prediction

by Darren J. Creek, Andris Jankevics, Rainer Breitling, David G. Watson, Michael P. Barrett, Karl E. V. Burgess (University of Glasgow, University of Melbourne, University of Groningen, University of Strathclyde)

publication · 8 years ago

Predicting the Metabolic Pathways of Small Molecules Based on Their Physicochemical Properties

by Chun-Rong Peng, Wen-Cong Lu, Bing Niu, Min-Jie Li, Xiao-YanYang, Mi-Lin Wu (Shanghai University)

webinar · 8 years ago

Demonstration of JChem for Excel and Reactor

by David Deng

publication · 8 years ago

Novel similarity measures for the effective and efficient retrieval of chemoinformatic datasets

by Oscar Miguel Rivera-Borroto, Yoandy Hernández-Díaz, José Manuel García-de la Vega, Yovani Marrero- Ponce, Ricardo C. Grau-Ábalo (Universidad Autónoma de Madrid, Central University of Las Villas)

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