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Total posts by JChem: 89
presentation
·
1 year ago
Migration from JChem Oracle Cartridge to JChem PostgreSQL Cartridge or Choral
publication
·
2 years 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
·
2 years 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
·
2 years ago
JChem Application in Medicinal Chemistry: Prediction & Data Sorting
by
Li Zhengtao
(
Hengrui Pharma
)
publication
·
2 years 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
·
3 years ago
Novel Similarity Graphs with Neo4j Cartridge
by
Dragos Stefanescu
(
ChemAxon
,
Sanofi
,
Tom Sawyer Software
)
publication
·
3 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
·
3 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
·
3 years ago
EDCs DataBank: 3D-Structure database of endocrine disrupting chemicals
by
Diana Montes-Grajales
,
Jesus Olivero-Verbel
(
University of Cartagena
)
presentation
·
3 years ago
ChemAxon Portfolio
by
Dávid Malatinszky
(
ChemAxon
)
poster
·
3 years ago
Design hub for early phase drug discovery
by
Ákos Tarcsay
,
Iván Solt
,
András Strácz
(
ChemAxon
)
presentation
·
3 years ago
Tom Sawyer and ChemAxon - Use Case
by
Brendan Madden
(
Tom Sawyer Software
)
publication
·
3 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
·
3 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
·
3 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
·
3 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
·
3 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
·
3 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
·
3 years ago
How fast is ChemAxon RDBMS search? - An Application Study
by
Ákos Tarcsay
(
ChemAxon
)
presentation
·
3 years ago
ChemAxon Product Portfolio
by
Dávid Malatinszky
(
ChemAxon
)
publication
·
3 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
·
3 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
by
Niall M. Hamilton
,
Emma E. Fairweather
,
Nicola S. Hamilton
,
James R. Hitchin
,
Dominic I. James
,
Allan M. Jordan
,
Helen F. Small
,
Ian D. Waddell
,
Donald J. Ogilvie
,
Alison E. McGonagle
,
Daniel P. Mould
,
Kate M. Smith
,
Bohdan Waszkowycz
,
Louise A. Griffiths
,
Colin P. Hutton
,
Stuart Jones
,
Alexandra I. J. Stowell
,
Ben Acton
,
Clifford D. Jones
,
Julie A. Tucker
(
The University of Manchester
)
publication
·
3 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
·
3 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
·
3 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
·
3 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
·
3 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
·
3 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
·
3 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
·
3 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
·
3 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
·
3 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
·
3 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
·
3 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
·
3 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
·
3 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
·
3 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
·
3 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
·
3 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
·
3 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
·
3 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
·
3 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
·
4 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
·
4 years ago
Compound Design Process - To A Better Start
by
Gábor Imre
,
Ákos Tarcsay
,
Iván Solt
,
András Strácz
,
Anna Tomin
,
Aurora Costache
(
ChemAxon
)
publication
·
4 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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