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Total posts by Instant JChem: 228
presentation
·
5 months ago
Small Molecule Data Management - Cheminfo Stories APAC 2020
by
Surojit Sadhu
presentation
·
8 months ago
A shared Instant JChem database to improve the drug discovery workflow
by
Mel Manalo
,
Kevin Sayo
news
·
8 months ago
Wendy Warr's Report: Cheminfo Stories 2020
by
Wendy Warr
publication
·
1 year 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
·
1 year 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
·
1 year 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
·
1 year 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
·
1 year 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
·
1 year 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
·
1 year 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
·
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
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
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 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
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 years 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
·
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
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
by
Virginija Dudutiene
,
Jurgita Matuliene
,
Alexey Smirnov
,
David D. Timm
,
Asta Zubriene
,
Lina Baranauskiene
,
Vaida Morkuunaite
,
Joana Smirnoviene
,
Vilma Michailoviene
,
Vaida Juozapaitiene
,
Aurelija Mickeviciuute
,
Justina Kazokaite
,
Sandra Baksyte
,
Aiste Kasiliauskaite
,
Jelena Jachno
,
Jurgita Revuckiene
,
Migle Kisonaite
,
Vilma Pilipuityte
,
Egle Ivanauskaite
,
Goda Milinaviciuute
,
Vytautas Smirnovas
,
Vilma Petrikaite
,
Visvaldas Kairys
,
Vytautas Petrauskas
,
Povilas Norvaisas
,
Darius Linge
,
Paulius Gibieza
,
Edita Cakauskaite
,
Audrius Zaksauskas
,
Egidijus Kazlauskas
,
Elena Manakova
,
Saulius Grazulis
,
John E. Ladbury
,
Daumantas Matulis
(
University of Texas
,
Vilnius University
,
Lithuanian University of Health Sciences
)
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
·
3 years ago
ChemAxon US User Meeting, San Francisco, April 10-11, 2017
by
Wendy Warr
(
Wendy Warr & Associates
)
meeting report
presentation
·
3 years ago
Increasing Value of Analytical Data by Adding Chemical Information
by
Patrick Boba
(
BSSN Software
)
Partner
presentation
·
3 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
·
3 years ago
Instant JChem and Plexus Connect
by
Karla Jarkovská
(
ChemAxon
)
presentation
·
3 years ago
Plexus Suite and Instant JChem
by
Karla Jarkovská
(
ChemAxon
)
presentation
·
3 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
)
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