ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by JChem: 89

presentation · 1 year ago

Migration from JChem Oracle Cartridge to JChem PostgreSQL Cartridge or Choral

publication · 1 year ago

Enhancing Molecular Promiscuity Evaluation Through Assay Profiles

by Sorin Avram, Alina Bora, Ramona Curpan, Cristian Neanu, Liliana Halip (Institute of Chemistry of the Romanian Academy Timisoara)

publication · 1 year 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)

presentation · 1 year ago

JChem Application in Medicinal Chemistry: Prediction & Data Sorting

by Li Zhengtao (Hengrui Pharma)

publication · 1 year 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 · 2 years ago

Enrichment of Analytical Data by Adding Chemical Information

by Patrick Boba (BSSN Software)

presentation · 2 years ago

ChemAxon and SciBite Use Case

by Neal Dunkinson (SciBite)

presentation · 2 years ago

ChemAxon and MolPort Use Case

by Andrii Lozoniuk (Molport)

presentation · 2 years ago

ChemAxon & KNIME integrations

by Mihály Medzihradszky (KNIME)

presentation · 2 years ago

IDBS and ChemAxon Use Case

by Ian Peirson (IDBS)

presentation · 2 years ago

ChemAxon and Enamine Use Case

by Andrii Buvailo (Enamine)

presentation · 2 years ago

Shrinking the Haystack

by Iván Solt (ChemAxon)

presentation · 2 years ago

ChemAxon and Certara Use Case

by Nina Hofle (ChemAxon, Certara)

presentation · 2 years ago

JChem Focus: Choral, Micro Services

by András Volford (ChemAxon)

presentation · 2 years ago

How fast is ChemAxon RDBMS Search?

by Ákos Tarcsay (ChemAxon)

presentation · 2 years ago

Egis 5 years with ChemAxon

by András Dancsó (ChemAxon, Egis Pharmaceuticals)

presentation · 2 years ago

JChem for Office Lite

by Ákos Papp (ChemAxon)

presentation · 2 years ago

Certara and ChemAxon Use Case

by Aaron Hohos (Certara)

presentation · 2 years ago

Supported Java flavors

by Tamas Papp (ChemAxon)

presentation · 2 years ago

Novel Similarity Graphs with Neo4j Cartridge

by Dragos Stefanescu (ChemAxon, Sanofi, Tom Sawyer Software)

publication · 2 years 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 · 2 years 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 · 2 years ago

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

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

presentation · 2 years ago

ChemAxon Portfolio

by Dávid Malatinszky (ChemAxon)

poster · 2 years ago

Design hub for early phase drug discovery

by Ákos Tarcsay, Iván Solt, András Strácz (ChemAxon)

presentation · 2 years ago

Tom Sawyer and ChemAxon - Use Case

by Brendan Madden (Tom Sawyer Software)

publication · 2 years ago

Intracellular Drug Bioavailability: Effect of Neutral Lipids and Phospholipids

by Per Artursson, André Mateus, Pär Matsson, Andrea Treyer, Jacek R Wisniewski, Hinnerk Boriss (Uppsala University, Max Planck Institute of Biochemistry, Sovicell GmbH, Science for Life Laboratory Drug Discovery and Development Platform)

publication · 2 years 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 · 2 years ago

ClusterCAD: a computational platform for type I modular polyketide synthase design

by Pierre Baldi, Clara H. Eng, Tyler W.H. Backman, Constance B. Bailey, Christophe Magnan, Hector Garcia Martin, Leonard Katz, Jay D. Keasling (Technical University of Denmark, University of California, Joint BioEnergy Institute, Lawrence Berkeley National Laboratory, Agile BioFoundry)

publication · 2 years 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 · 2 years ago

Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis

by Alexandre Varnek, Timur Gimadiev, Timur Madzhidov, Igor Tetko, Ramil Nugmanov, Iury Casciuc, Olga Klimchuk, Andrey Bodrov, Pavel Polishchuk, Igor Antipin (Helmholtz Zentrum München, Kazan Federal University, University of Strasbourg, German Research Center for Environmental Health (GmbH), Palacky University)

publication · 2 years 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 · 2 years ago

How fast is ChemAxon RDBMS search? - An Application Study

by Ákos Tarcsay (ChemAxon)

presentation · 2 years ago

ChemAxon Product Portfolio

by Dávid Malatinszky (ChemAxon)

publication · 2 years 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 · 2 years 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 · 2 years 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 · 2 years 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)

publication · 2 years ago

Machine Learning Methods in Precision Medicine Targeting Epigenetics Diseases

by Shijie Fan, Yu Chen, Cheng Luo, Fanwang Meng (Chinese Academy of Sciences, McMaster University)

publication · 2 years 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 · 2 years ago

A Computer-Driven Approach to Discover Natural Product Leads for Methicillin-Resistant Staphylococcus aureus Infection Therapy

by Florbela Pereira, Susana P. Gaudêncio, Tiago Dias (NOVA University of Lisbon)

publication · 2 years ago

Machine learning for the prediction of molecular dipole moments obtained by density functional theory

by Florbela Pereira, Joao Aires‐de‐Sousa (NOVA University of Lisbon)

publication · 2 years ago

In Silico HCT116 Human Colon Cancer Cell-Based Models En Route to the Discovery of Lead-Like Anticancer Drugs

by Florbela Pereira, Sara Cruz, Sofia E. Gomes, Pedro M. Borralho, Cecilia M. P. Rodrigues, Susana P. Gaudêncio (University of Lisbon, NOVA University of Lisbon)

publication · 2 years ago

A Ligand-Based Approach to the Discovery of Lead-Like Potassium Channel KV1.3 Inhibitors

by Florbela Pereira, Gilberto Pereira, Beatriz Szwarc, Miguel A. Mondragao, Pedro A. Lima (University of Lisbon, Lima NOVA Medical School)

publication · 2 years ago

Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach

by Dragos Horvath, Alexandre Varnek, Christophe Muller, Sébastien Combes, Philippe Roche, Xavier Morelli, Laurent Hoffer, Yuliia V. Voitovich, Brigitt Raux, Aleksey Y. Fedorov, Carine Derviaux, Agnes Amouric, Stephane Betzi, Yves Collette, Kendall Carrasco (Centre National pour la Recherche Scientifique (CNRS), Aix-Marseille University, Lobachevsky State University of Nizhni Novgorod)

publication · 2 years 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 · 2 years ago

Far-Red and Near-Infrared Seminaphthofluorophores for Targeted Pancreatic Cancer Imaging

by Lei Wang, Connor W. Barth, Martha Sibrian-Vazquez, Jorge O. Escobedo, Mark Lowry, John Muschler, Haiyan Li, Summer L. Gibbs, Robert M. Strongin (Oregon Health & Science University, Portland State University, Knight Cancer Institute)

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

Ranking docking poses by graph matching of protein–ligand interactions: lessons learned from the D3R Grand Challenge 2

by Guillaume Bret, Didier Rognan, Priscila da Silva Figueiredo Celestino Gomes, Franck Da Silva (Universidade Federal do Rio de Janeiro, Centre National pour la Recherche Scientifique (CNRS), University of Strasbourg)

publication · 2 years ago

Integrated In Silico Fragment-Based Drug Design: Case Study with Allosteric Modulators on Metabotropic Glutamate Receptor 5

by Xiang-Qun Xie, Yuemin Bian, Zhiwei Feng, Peng Yang (University of Pittsburgh)

publication · 2 years 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 · 2 years ago

Chemometric-assisted method development in hydrophilic interaction liquid chromatography: A review

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 · 2 years 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

The Catch-22 of Predicting hERG Blockade Using Publicly Accessible Bioactivity Data

by Robert Preissner, Vishal B. Siramshetty, Qiaofeng Chen, Prashanth Devarakonda (Freie Universität Berlin, University Medicine Berlin, berlin)

event · 3 years ago

ChemAxon TechTalk in San Francisco, CA

publication · 3 years ago

BioAssay Ontology Annotations Facilitate Cross-Analysis of Diverse High-Throughput Screening Data Sets

by Stephan C. Schürer, Robin Smith, Uma Vempati, Mark Southern, Vance Lemmon (The Scripps Research Institute, University of Miami)

poster · 3 years ago

Compound Design Process - To A Better Start

by Gábor Imre, Ákos Tarcsay, Iván Solt, András Strácz, Anna Tomin, Aurora Costache (ChemAxon)

publication · 3 years ago

Molecular cartography in acute Chlamydia pneumoniae infections—a non-targeted metabolomics approach

by Philippe Schmitt-Kopplin, Constanze Muller, Inga Dietz, Dimitrios Tziotis, Franco Moritz, Jan Rupp (Helmholtz Zentrum München, University of Lübeck, University Hospital of Schleswig-Holstein, Technical University of Munich)

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