ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by Instant JChem: 227

presentation · 1 month ago

A shared Instant JChem database to improve the drug discovery workflow

by Mel Manalo, Kevin Sayo

news · 1 month ago

Wendy Warr's Report: Cheminfo Stories 2020

by Wendy Warr

publication · 7 months ago

Discovery of an antivirulence compound that reverses β-lactam resistance in MRSA

by Omar M. El-Halfawy, Eric D. Brown, Tomasz L. Czarny, Ronald S. Flannagan, Jonathan Day, José Carlos Bozelli Jr., Robert C. Kuiack, Ahmed Salim, Philip Eckert, Richard M. Epand, Martin J. McGavin, Michael G. Organ, David E. Heinrichs (University of Ottawa, McMaster University, Alexandria University, University of Western Ontario, York University)

publication · 9 months 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 · 9 months 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 · 10 months ago

Identifying new topoisomerase II poison scafolds by combining publicly available toxicity data and 2D/3D-based virtual screening

by Adrián Kalászi, Petra Heffeter, Dániel Szisz, Anna Lovrics, Csaba Magyar, Gergely Szakács, Veronika F. S. Pape (ChemAxon, University of Vienna)

publication · 11 months ago

5-HT2C Receptor Structures Reveal the Structural Basis of GPCR Polypharmacology

by Bryan L. Roth, Yao Peng, John D. McCorvy, Kasper Harpsoe, Raymond C. Stevens, Zhi-Jie Liu (Chinese Academy of Sciences, Shanghai University, University of North Carolina, University of Copenhagen, University of Southern California, Kunming Medical University)

publication · 11 months ago

Pharmacophore-based screening and drug repurposing exemplified on glycogen synthase kinase-3 inhibitors

by Sorin Avram, Luminita Crisan, Liliana Pacureanu (Institute of Chemistry of the Romanian Academy Timisoara)

publication · 11 months ago

Combined molecular docking and QSAR study of fused heterocyclic herbicide inhibitors of D1 protein in photosystem II of plants

by Simona Funar-Timofei, Ana Borota, Luminita Crisan (Institute of Chemistry of the Romanian Academy Timisoara)

presentation · 1 year ago

AnalytiCon: Relying on Reactor and Plexus Connect

by Lars Ole Haustedt (ChemAxon, AnalytiCon)

publication · 1 year ago

Synthesis of Benzannulated Medium-ring Lactams via a Tandem Oxidative Dearomatization-Ring Expansion Reaction

by Derek S. Tan, Tezcan Guney, Todd A. Wenderski, Matthew W. Boudreau (Sloan Kettering Institute)

publication · 1 year ago

Potential of marine natural products against drug-resistant bacterial infections

by Ronald J. Quinn, Usama Ramadan Abdelmohsen, Tobias A Oelschlaeger, Miaomiao Liu, Ebaa M El-Hossary, Mohamed S Donia (University of Würzburg, Griffith University, Princeton University, Minia University, Egyptian Atomic Energy Authority)

publication · 1 year ago

EDCs DataBank: 3D-Structure database of endocrine disrupting chemicals

by Diana Montes-Grajales, Jesus Olivero-Verbel (University of Cartagena)

presentation · 1 year ago

ChemAxon Portfolio

by Dávid Malatinszky (ChemAxon)

publication · 1 year ago

High-throughput screens for agonists of bone morphogenetic protein (BMP) signaling identify potent benzoxazole compounds

by Shayna T. J. Bradford, Egon J. Ranghini, Pil H. Lee, Gregory R. Dressler, Edward Grimley (University of Michigan)

publication · 1 year ago

Versatile protein recognition by the encoded display of multiple chemical elements on a constant macrocyclic scaffold

by Dario Neri, Jörg Scheuermann, Yizhou Li, Roberto De Luca, Samuele Cazzamalli, Francesca Pretto, Davor Bajic (ETH Zurich, Swiss Federal Institute of Technology, Chongqing University, Philochem AG)

presentation · 1 year ago

ChemAxon Product Portfolio

by Dávid Malatinszky (ChemAxon)

publication · 1 year ago

Novel anti-prostate cancer scaffold identified by the combination of in silico and cell-based assays targeting the PI3K-AKT-mTOR pathway

by Carlos Alberto Montanari, Marta Erica Saidel, Karen C. dos Santos, Luis F.P. Nagano, Andrei Leitao (University of Sao Paulo)

publication · 1 year ago

3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction

by Maksim Misin, Maxim V. Fedorov, David S. Palmer, Sergey Sosnin (University of Tartu, University of Strathclyde, Skolkovo Institute of Science and Technology)

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

Computational exploration of molecular receptive fields in the olfactory bulb reveals a glomerulus-centric chemical map

by Jan Soelter, Michael Schmuker, Jan Schumacher, Hartwig Spors (Free University of Berlin, Max-Planck-Institute for Biophysics, University of Hertfordshire, Max-Liebig-University)

publication · 1 year ago

QSAR Modeling of Tox21 Challenge Stress Response and Nuclear Receptor Signaling Toxicity Assays

by Alexander Tropsha, Stephen J. Capuzzi, Regina Politi, Olexandr Isayev, Sherif Farag (University of North Carolina)

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

Structural insights into serotonin receptor ligands polypharmacology

by Andrzej J. Bojarski, Grzegorz Satala, Sabina Podlewska, Rafał Kafel, Enza Lacivita, Albert J. Kooistra, Márton Vass, Chris de Graaf, Marcello Leopoldo, Stefan Mordalski (Università degli Studi di Bari, Polish Academy of Sciences, VU University Amsterdam, Amsterdam Institute for Molecules)

publication · 1 year ago

Optimization of pyrazole-containing 1,2,4-triazolo-[3,4-b] thiadiazines, a new class of STAT3 pathway inhibitors

by Peter Wipf, Paul A. Johnston, Matthew G. LaPorte, Zhuzhu Wang, Raffaele Colombo, Atefeh Garzan, Vsevolod A. Peshkov, Mary Liang, Mark E. Schurdak, Malabika Sen, Daniel P. Camarco, Yun Hua, Netanya I. Pollock, John S. Laz, Jennifer R. Grandis, Donna M. Huryn (University of Pittsburgh, University of Virginia)

publication · 1 year ago

Inhibition of Androgen Receptor Function and Level in Castration-Resistant Prostate Cancer Cells by 2-[(isoxazol-4-ylmethyl)thio]- 1-(4-phenylpiperazin-1-yl)ethanone

by Peter Wipf, Khalid Z. Masoodi, Kurtis Eisermann, Zhenyu Yang, Javid A. Dar, Laura E. Pascal, Minh Nguyen, Katherine O’Malley, Erica Parrinello, Firuz G. Feturi, Alex N. Kenefake, Joel B. Nelson, Paul A. Johnston, Zhou Wang (University of Pittsburgh, Kent State University, University of Pittsburgh School of Medicine, Central South University, King Saud University)

publication · 1 year ago

Revealing dye and dye-drug aggregation into nano-entities using NMR

by Jayadeepa R. Murugesana, Fatma Shahouta, Marwa Dlima, M. Michele Langellab, Ernesto Cuadra-Foyb, Pat Forgioneb, Steven R. LaPlantea (University of Quebec, Concordia University)

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

Selective Small Molecule Recognition of RNA Base Pairs

by Hafeez S. Haniff, Amanda Graves, Matthew D. Disney (The Scripps Research Institute)

publication · 2 years ago

New N- and O-arylpiperazinylalkyl pyrimidines and 2-methylquinazolines derivatives as 5-HT7 and 5-HT1A receptor ligands: Synthesis, structure-activity relationships, and molecular modeling studies

by Rafał Kurczab, Sebastiano Intagliata, Maria N. Modica, Valeria Pittalà, Loredana Salerno, Maria A. Siracusa, Alfredo Cagnotto, Mario Salmona, Giuseppe Romeo (Università di Catania, Polish Academy of Sciences)

publication · 2 years ago

Synthesis, Characterization and Potential Applications of some Hydro- and Fluorocarbon bis(1,3,4)-Oxadiazoles

by Dilipkumar Pal, Rohit Tripathi, Desh Deepak Pandey, Preety Mishra (Guru Ghasidas Vishwavidyalaya, National Higher Engineering School of Tunis)

publication · 2 years ago

Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5

by Pär Matsson, Giuseppe Ermondi, Giulia Caron, Vasanthanathan Poongavanam, Matteo Rossi Sebastiano, Bradley C. Doak, Maria Backlund, Bjorn Over, Jan Kihlberg (Monash University, Uppsala University, University of Torino, AstraZeneca R&D Gothenburg)

publication · 2 years ago

Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge

by Dragos Horvath, Gilles Marcou, Alexandre Varnek, Heléna A. Gaspar, Igor I. Baskin

poster · 2 years ago

The combination of sediment and Cladophora for the screening of cationic surfactants in freshwater river

by H.Byers, L-M. Krauskopf, M.Krauss, M. Schmitt-Jansen, W.Brack (Helmholtz Centre for Environmental Research, UFZ-Helmholtz Centre for Environmental Research, RWTH Aachen University, Aachen University, Goethe University)

publication · 2 years ago

Simple Alcohols with the Lowest Normal Boiling Point Using Topological Indices

by Mikhail Goubko, Oleg Miloserdov (Russian Academy of Sciences)

publication · 2 years ago

Withdraw a resource for withdrawn and discontinued drugs

by Robert Preissner, Bjoern-Oliver Gohlke, Vishal B. Siramshetty, Janette Nickel, Christian Omieczynski, Malgorzata N. Drwal (Charite University Clinics, Freie Universität Berlin, University Medicine Berlin, German Cancer Consortium (DKTK))

publication · 2 years ago

Discovery and Characterization of Novel Selective Inhibitors of Carbonic Anhydrase IX

publication · 2 years ago

Toward a Benchmarking Data Set Able to Evaluate Ligand- and Structure-based Virtual Screening Using Public HTS Data

by Peter Brandt, Martin Lindh, Fredrik Svensson, Wesley Schaal, Jin Zhang, Christian Sköld, Anders Karlén (Uppsala University)

publication · 2 years ago

Identification of Novel Serotonin Transporter Compounds by Virtual Screening

by Mari Gabrielsen, Rafał Kurczab, Agata Siwek, Małgorzata Wolak, Aina W. Ravna, Kurt Kristiansen, Irina Kufareva, Ruben Abagyan, Gabriel Nowak, Zdzisław Chilmonczyk, Ingebrigt Sylte, Andrzej J. Bojarski (The Arctic University of Norway)

publication · 2 years ago

Total Synthesis of Thiaplakortone A: Derivatives as Metabolically Stable Leads for the Treatment of Malaria

by Susan A. Charman, Rohan A. Davis, Ronald J. Quinn, Tina Snoj, Brett D. Schwartz, Mark J. Coster, Katherine T. Andrews, Rebecca H. Pouwer, Sophie M. Deydier, Phuc Van Le, Nicole C. Franken, Michael D. Edstein, Skinner-Adams, Ian D. Jenkins (Griffith University, Monash University, Australian Army Malaria Institute)

publication · 2 years ago

Head-to-Head Comparison of Anti- Inflammatory Performance of Known Natural Products In Vitro

by Iris E. Allijn, Stefan F. C. Vaessen, Linda C. Quarles van Ufford, Kees J. Beukelman, Menno P. J. de Winther, Gert Storm, Raymond M. Schiffelers (University of Applied Sciences, University of Twente, Academic Medical Center, PhytoGeniX BV, Bunnik, The Netherlands)

publication · 2 years ago

A Grand Challenge: Unbiased Phenotypic Function of Metabolites from Jaspis splendens against Parkinson's Disease

by Ronald J. Quinn, Dongdong Wang, Yunjiang Feng, Mariyam Murtaza, Stephen Wood, George Mellick, John N. A. Hooper (Griffith University, Queensland Museum)

presentation · 2 years ago

ChemAxon Prodcut Portfolio

by Ákos Tarcsay (ChemAxon)

presentation · 2 years ago

Instant JChem vs. Plexus Suite

by Roland Knispel, Karla Jarkovská (ChemAxon)

presentation · 2 years ago

Migrating a legacy platform from the "DOS age" - Is ChemLocator the next level?

by Brian Kreiser (Niels Clauson-Kaas)

presentation · 2 years ago

Instant JChem & Plexus Suite

by Roland Knispel, Karla Jarkovská (ChemAxon)

presentation · 2 years ago

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

by Stephen Swanson (ChemAxon, GlaxoSmithKline)

presentation · 2 years ago

Software tools in the academic HTS workflow

by David Sedlák (Institute of Molecular Genomics)

presentation · 2 years ago

How to use Instant JChem as a lab notebook?

by Ákos Tarcsay, Péter Ábrányi-Balogh (ChemAxon, Hungarian Academy of Sciences)

news · 2 years ago

ChemAxon US User Meeting, San Francisco, April 10-11, 2017

by Wendy Warr (Wendy Warr & Associates)

meeting report

presentation · 2 years ago

Increasing Value of Analytical Data by Adding Chemical Information

by Patrick Boba (BSSN Software)

Partner

presentation · 2 years ago

Development of Compounds Targeting Resistant Cancer - Experiences with Plexus Connect in an Academic Setting

by Judit Sessler, Veronika Pape (Hungarian Academy of Sciences)

presentation · 2 years ago

Instant JChem and Plexus Connect

by Karla Jarkovská (ChemAxon)

presentation · 2 years ago

Plexus Suite and Instant JChem

by Karla Jarkovská (ChemAxon)

presentation · 2 years ago

ChemAxon Portfolio Walk Through

by Aurora Costache (ChemAxon)

news · 3 years ago

ChemAxon European User Meeting, Budapest, May 9-11, 2017

by Wendy Warr (Wendy Warr & Associates)

meeting report

presentation · 4 years ago

AMRI Leverages Instant JChem for Compound Libraries

by Michelle DelleFave (AMRI)

presentation · 4 years ago

Challenges in Updating an Enterprise Environment: Progress Toward Updating the ChemAxon Tools at GlaxoSmithKline

by Lee Schaller (GlaxoSmithKline)

presentation · 4 years ago

Instant JChem and Plexus Suite

by Max Šauer (ChemAxon)

presentation · 4 years ago

Small Molecules in Big Data: Proceed with Caution!

by Tanya Kelley (University of Miami)

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