ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by Instant JChem: 225

publication · 8 hours 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 · 3 weeks 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 · 4 weeks 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 month 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 month 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 month 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 · 2 months 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 · 2 months 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 · 2 months 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 · 7 months 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 · 8 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 · 8 months ago

Selective Small Molecule Recognition of RNA Base Pairs

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

publication · 9 months 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 · 9 months 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 · 10 months 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 · 10 months 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 · 10 months 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 · 10 months ago

Simple Alcohols with the Lowest Normal Boiling Point Using Topological Indices

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

publication · 10 months 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 · 10 months ago

Discovery and Characterization of Novel Selective Inhibitors of Carbonic Anhydrase IX

publication · 10 months 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 · 10 months 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 · 10 months 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 · 10 months 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 · 10 months 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 · 11 months ago

ChemAxon Prodcut Portfolio

by Ákos Tarcsay (ChemAxon)

presentation · 11 months ago

Instant JChem vs. Plexus Suite

by Roland Knispel, Karla Jarkovská (ChemAxon)

presentation · 1 year ago

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

by Brian Kreiser (Niels Clauson-Kaas)

presentation · 1 year ago

Instant JChem & Plexus Suite

by Roland Knispel, Karla Jarkovská (ChemAxon)

presentation · 1 year ago

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

by Stephen Swanson (ChemAxon, GlaxoSmithKline)

presentation · 1 year ago

Software tools in the academic HTS workflow

by David Sedlák (Institute of Molecular Genomics)

presentation · 1 year ago

How to use Instant JChem as a lab notebook?

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

news · 1 year ago

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

by Wendy Warr (Wendy Warr & Associates)

meeting report

presentation · 1 year ago

Increasing Value of Analytical Data by Adding Chemical Information

by Patrick Boba (BSSN Software)

Partner

presentation · 1 year 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 · 1 year ago

Instant JChem and Plexus Connect

by Karla Jarkovská (ChemAxon)

presentation · 1 year ago

Plexus Suite and Instant JChem

by Karla Jarkovská (ChemAxon)

presentation · 1 year ago

ChemAxon Portfolio Walk Through

by Aurora Costache (ChemAxon)

news · 1 year ago

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

by Wendy Warr (Wendy Warr & Associates)

meeting report

presentation · 2 years ago

AMRI Leverages Instant JChem for Compound Libraries

by Michelle DelleFave (AMRI)

presentation · 2 years ago

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

by Lee Schaller (GlaxoSmithKline)

presentation · 2 years ago

Instant JChem and Plexus Suite

by Max Šauer (ChemAxon)

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 · 3 years ago

Instant JChem in virtual high throughput screening and commercial compounds selection

by Elzbieta Plesnar (Selvita)

presentation · 3 years ago

Instant JChem as a basis to construct a customized database to store biological activity data

by Stefano Crosignani (iTeos Therapheutics)

presentation · 3 years ago

Instant JChem & Plexus Connect

by Max Šauer (ChemAxon)

publication · 3 years ago

A Fragment-Based Method of Creating Small-Molecule Libraries to Target the Aggregation of Intrinsically Disordered Proteins

by Priyanka Joshi, Sean Chia, Johnny Habchi, Tuomas Knowles, Christopher Dobson, Michele Vendruscolo (University of Cambridge)

publication · 3 years ago

Expansion of chemical space for collaborative lead generation and drug discovery: the European Lead Factory Perspective

by Anna Karawajczyk, Tuomo Kalliokoski, Fabrizio Giordanetto, Jorg Benningshof, Daniel Hamza, Kees Pouwer, Remy Morgentin, Adam Nelson, Gerhard Müller, Alexander Piechot, Dimitrios Tzalis (University of Leeds, Taros Chemicals, Lead Discovery Center GmbH, Mercachem, Sygnature Discovery, Edelris)

poster · 3 years ago

Combinatorial Library Optimization Process In The European Lead Factory Project

by Tuomo Kalliokoski (Lead Discovery Center GmbH)

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)

presentation · 3 years ago

Instant JChem

by Max Šauer (ChemAxon)

post · 3 years ago

Seamless chemical data management for small biotech

by Ákos Tarcsay (ChemAxon)

publication · 3 years ago

2P2Ichem: Focused Chemical Libraries Dedicated to Orthosteric Modulation of Protein-Protein Interactions

by Véronique Hamon, Jean Michel Brunel, Sébastien Combes, Marie Jeanne Basse, Philippe Roche, Xavier Morelli (Universite Paul Cezanne Aix-Marseille III, Institut National de la Santé et de la Recherche Médicale (INSERM))

publication · 3 years ago

Maximum Common Substructure-Based Data Fusion in Similarity Searching

by Peter Willett, Edmund Duesbury, John Holliday (University of Sheffield)

presentation · 3 years ago

Integrating Plexus Suite at GlaxoSmithKline

by Lee Schaller (GlaxoSmithKline)

presentation · 3 years ago

Managing analytical data in a chemical context with Instant JChem and the AnIML data standard

by Burkhard Schaefer (BSSN Software)

presentation · 3 years ago

Building a Symbiotic Informatics Platform to Support Drug Discovery

by Matthew Pustelnik (Global Blood Therapeutics)

presentation · 3 years ago

The design of an interactive compound reporting web application

by Yingyao Zhou (Novartis)

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