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Total posts by Calculator Plugins (logP logD pKa etc...): 422
presentation
·
6 days ago
Automation of building reliable models
by
Ákos Tarcsay
(
ChemAxon
)
presentation
presentation
·
1 month ago
Prediction driven design of hERG liability free compounds - webcast
by
Ákos Tarcsay
,
András Strácz
(
ChemAxon
)
presentation
·
1 month ago
Prediction driven design of hERG liability free compounds - webcast
by
Ákos Tarcsay
,
András Strácz
(
ChemAxon
)
news
·
1 month ago
Prediction driven design of hERG liability free compounds
by
Ákos Tarcsay
,
András Strácz
(
ChemAxon
)
event
·
1 month ago
Prediction driven design of hERG liability free compounds - APAC
(
ChemAxon
)
event
·
2 months ago
Prediction driven design of hERG liability free compounds
(
ChemAxon
)
news
·
8 months ago
Wendy Warr's Report: Cheminfo Stories 2020
by
Wendy Warr
presentation
·
9 months ago
Trainable models
by
Ákos Tarcsay
presentation
·
10 months ago
Portfolio Presentation
by
Dávid Malatinszky
,
Jan Christopherson
(
ChemAxon
)
publication
·
10 months ago
How do predicted pKa and solubility values compare to reality?
by
Ákos Tarcsay
publication
·
1 year ago
Theoretical exploration of 2,20-bipyridines as electro-active compounds in flow batteries
by
Carlos Amador-Bedolla
,
Mariano Sanchez-Castellanos
,
Martha M. Flores-Leonar
,
Zaahel Mata-Pinzon
,
Humberto G. Laguna
,
Karl M. Garcia-Ruiz
,
Sergio S. Rozenel
,
Victor M. Ugalde-Saldivar
,
Rafael Moreno-Esparza
,
Joep J. H. Pijpers
publication
·
1 year ago
Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs
by
Norma Flores-Holguín
,
Juan Frau
,
Daniel Glossman-Mitnik
(
Universitat de les Illes Balears
)
publication
·
1 year ago
Sorption and Desorption Mechanisms of Cationic and Zwitterionic Per- and Polyfluoroalkyl Substances in Natural Soils: Thermodynamics and Hysteresis
by
Feng Xiao
,
Bosen Jin
,
Svetlana A. Golovko
,
Mikhail Y. Golovko
,
Baoshan Xing
(
University of Massachusetts
,
University of North Dakota
)
publication
·
1 year ago
Estimating metabolic equilibrium constants: 2 Progress and future challenges
by
Bin Du
,
Bernhard O. Palsson
,
Daniel C. Zielinski
(
Technical University of Denmark
,
University of California
)
publication
·
1 year ago
Prediction and Interpretable Visualization of Retrosynthetic Reactions using Graph Convolutional Networks
by
Yasushi Okuno
,
Shoichi Ishida
,
Kei Terayama
,
Ryosuke Kojima
,
Kiyosei Takasu
(
Kyoto University
)
publication
·
1 year ago
Codrug Approach for the Potential Treatment of EML4-ALK Positive Lung Cancer
by
Aimie E. Garces
,
Mohammed Al-Hayali
,
Jong Bong Lee
,
Jiaxin Li
,
Pavel Gershkovich
,
Tracey D. Bradshaw
,
Michael J. Stocks
(
University Park Nottingham
)
poster
·
1 year ago
Shrinking the haystack: an overarching search in chemical databases
by
András Volford
,
Iván Solt
,
András Strácz
,
Norbert Sas
,
Levente Hosszú
(
ChemAxon
)
presentation
·
1 year ago
JChem Application in Medicinal Chemistry: Prediction & Data Sorting
by
Li Zhengtao
(
Hengrui Pharma
)
publication
·
1 year ago
New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS
by
Juliane Hollender
,
Heinz Singer
,
Karin Kiefer
,
Adrian Muller
(
Swiss Federal Institute of Aquatic Science and Technology
,
Institute of Biogeochemistry and Pollutant Dynamics (IBP)
)
publication
·
1 year ago
Synthesis, Pharmacology, and Molecular Docking Studies on 6-Desoxo-N-methylmorphinans as Potent Opioid Receptor Agonists
by
Maria Dumitrascuta
,
Tanila Ben Haddou
,
Elena Guerrieri
,
Stefan M. Noha
,
Lea Schlafer
,
Helmut Schmidhammer
,
Mariana Spetea
(
University of Innsbruck
)
publication
·
1 year ago
Analysis of the Ligand Efficiency of 4-Thiazolidinone Derivatives with Antitumor Activity
by
Patricia Santos Barbosa
,
Jose Gildo De Lima
(
Federal University of Pernambuco
)
publication
·
1 year ago
Vacuum-assisted evaporative concentration combined with LC-HRMS/MS for ultra-trace-level screening of organic micropollutants in environmental water samples
by
Philipp Longree
,
Jonas Mechelke
(
Eawag
,
ETH Zurich
)
presentation
·
1 year ago
ChemAxon Portfolio
by
Dávid Malatinszky
(
ChemAxon
)
publication
·
1 year ago
A novel cluster of C5-curcuminoids: design, synthesis, in vitro antiproliferative activity and DNA binding of bis(arylidene)-4-cyclanone derivatives based on 4-hydroxycyclohexanone scaffold
by
Péter Horváth
,
Imre Huber
,
István Zupkó
,
András Gyovai
,
Eszter Kiss
,
Gergely Gulyás‑Fekete
,
János Schmidt
,
Pál Perjési
(
Semmelweis University
,
University of Szeged
,
University of Pécs
)
publication
·
1 year ago
Functionalised bicyclic tetramates derived from cysteine as antibacterial agents
by
Tharindi D. Panduwawala
,
Sarosh Iqbal
,
Amber L. Thompson
,
Miroslav Genov
,
Alexander Pretsch
,
Dagmar Pretsch
,
Shuang Liu
,
Richard H. Ebright
,
Alison Howells
,
Anthony Maxwell
,
Mark G. Moloney
(
University of Oxford
,
Norwich Research Park
,
The Oxford Science Park
,
Rutgers University
)
publication
·
1 year ago
Characterization of the Penetration of the Blood–Brain Barrier by High-Performance Liquid Chromatography (HPLC) Using a Stationary Phase with an Immobilized Artificial Membrane
by
Rafael Dolezal
,
Kamil Kuca
,
Ondrej Soukup
,
Natalie Karaskova
,
Karel Musil
,
Martin Novak
,
Nadezhda V. Maltsevskaya
,
David Malinak
,
Karel Kolar
,
Jana Zdarova Karasova
(
University of Hradec Kralove
,
Charles University
,
University of Defense Hradec Kralove
)
publication
·
1 year ago
Organoarsenicals in poultry litter: Detection, fate, and toxicity
by
Kiranmayi P. Mangalgiri
,
Asok Adak
,
Lee Blaney
(
University of Maryland
,
Indian Institute of Chemical Technology
)
publication
·
1 year ago
Conjugates of methylene blue with y-carboline derivatives as new multifunctional agents for the treatment of neurodegenerative diseases
by
Rudy J. Richardson
,
Galina F. Makhaeva
,
Sofya V. Lushchekina
,
Natalia P. Boltneva
,
Vladimir B. Sokolov
,
Gjumrakch Aliev
,
Sergey O. Bachurin
,
Elena F. Shevtsova
,
Nadezhda V. Kovaleva
,
Elena V. Rudakova
,
Ludmila G. Dubova
,
Vladimir P. Fisenko
,
Daria V. Vinogradova
,
Alexey Yu. Aksinenko
(
Russian Academy of Sciences
,
University of Michigan
,
GALLY International Biomedical Research Consulting LLC
,
University of Atlanta
)
publication
·
1 year ago
Synthesis, molecular docking and biological evaluation of N,N-disubstituted 2-aminothiazolines as a new class of butyrylcholinesterase and carboxylesterase inhibitors
by
Rudy J. Richardson
,
Galina F. Makhaeva
,
Sofya V. Lushchekina
,
Natalia P. Boltneva
,
Olga G. Serebryakova
,
Sergey O. Bachurin
,
Tatyana S. Stupina
,
Alexey A. Terentiev
,
Igor V. Serkov
,
Alexey N. Proshin
(
Russian Academy of Sciences
,
University of Michigan
)
publication
·
1 year ago
2‐Phenylquinoline S. aureus NorA Efflux Pump Inhibitors: Evaluation of the Importance of Methoxy Group Introduction
by
Katarzyna Kiec-Kononowicz
,
Gniewomir Latacz
,
Tommaso Felicetti
,
Rolando Cannalire
,
Donatella Pietrella
,
Annamaria Lubelska
,
Giuseppe Manfroni
,
Maria Letizia Barreca
,
Serena Massari
,
Oriana Tabarrini
,
Bryan D. Schindler
,
Glenn W. Kaatz
,
Violetta Cecchetti
,
Stefano Sabatini
(
Jagiellonian University Medical College
,
University of Perugia
,
Wayne State University
)
publication
·
1 year ago
A novel codrug made of the combination of ethionamide and its potentiating booster: synthesis, self-assembly into nanoparticles and antimycobacterial evaluation
by
Didier Desmaële
,
Alexandra Pastor
,
Arnaud Machelart
,
Xue Li
,
Nicolas Willand
,
Alain Baulard
,
Priscille Brodin
,
Ruxandra Gref
(
Université Paris-Sud
,
Centre National pour la Recherche Scientifique (CNRS)
,
Université de Lille
)
publication
·
1 year ago
Potent 3-Hydroxy-2-Pyridine Aldoxime Reactivators of Organophosphate-Inhibited Cholinesterases with Predicted Blood–Brain Barrier Penetration
by
Tamara Zorbaz
,
Anissa Braiki
,
Nikola Marakovic
,
Julien Renou
,
Eugenio de la Mora
,
Nikolina Macek Hrvat
,
Maja Katalinic
,
Israel Silman
,
Joel L. Sussman
,
Guillaume Mercey
,
Catherine Gomez
,
Romain Mougeot
,
Beln Prez
,
Rachid Baati
,
Florian Nachon
,
Martin Weik
,
Ludovic Jean
,
Zrinka Kovarik
,
Pierre-Yves Renard
(
Weizmann Institute of Science
,
Centre National pour la Recherche Scientifique (CNRS)
,
University of Barcelona
,
Grenoble Alps University
,
Institute for Medical Research and Occupational Health Zagreb
)
publication
·
1 year ago
Temperature-Dependent Estimation of Gibbs Energies Using an Updated Group-Contribution Method
by
Bin Du
,
Zhen Zhang
,
Sharon Grubner
,
James T. Yurkovich
,
Bernhard O. Palsson
,
Daniel C. Zielinski
(
University of California San Diego
)
publication
·
1 year ago
ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries
by
Ryan S. Renslow
,
Sean M. Colby
,
Dennis G. Thomas
,
Jamie R. Nunez
,
Douglas J. Baxter
,
Kurt R. Glaesemann
,
Joseph M. Brown
,
Meg A Pirrung
,
Niranjan Govind
,
Justin G. Teeguarden
,
Thomas O. Metz
(
Pacific Northwest National Laboratory
,
Oregon State University
)
publication
·
1 year ago
The Tetrazole Analogue of the Auxin Indole-3-acetic Acid Binds Preferentially to TIR1 and Not AFB5
by
Mussa Quareshy
,
Justyna Prusinska
,
Martin Kieffer
,
Kosuke Fukui
,
Alonso J. Pardal
,
Silke Lehmann
,
Patrick Schafer
,
Charo I. del Genio
,
Stefan Kepinski
,
Kenichiro Hayashi
,
Andrew Marsh
,
Richard M. Napier
(
University of Leeds
,
University of Warwick
,
Okayama University of Science
)
publication
·
1 year ago
Analysis of the Frequency and Diversity of 1,3-Dialkylimidazolium Ionic Liquids Appearing in the Literature
by
Vincent F. Scalfani
,
Ali Al Alshaikh
,
Jason E. Bara
(
University of Alabama
)
publication
·
1 year ago
Evaluation of an Artificial Neural Network Retention Index Model for Chemical Structure Identification in Nontargeted Metabolomics
by
L. Mark Hall
,
Dennis W. Hill
,
David F. Grant
,
Milinda A. Samaraweera
(
University of Connecticut
,
Hall Associates Consulting
)
presentation
·
1 year ago
ChemAxon Product Portfolio
by
Dávid Malatinszky
(
ChemAxon
)
publication
·
1 year ago
Human Recombinant VEGFR2D4 Biochemical Characterization to Investigate Novel Anti VEGFR2D4 Antibodies for Allosteric Targeting of VEGFR2
by
Donatella Diana
,
Roberto Fattorusso
,
Rossella Di Stasi
,
Lucia De Rosa
,
Luca D. D’Andrea
(
National Research Council (CNR)
,
Biostructures and Bioimaging (IBB)
,
University in Caserta
)
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
Indolizine-Based Scaffolds as Efficient and Versatile Tools: Application to the Synthesis of Biotin-Tagged Antiangiogenic Drugs
by
Marie Arvin-Berod
,
Agnes Desroches-Castan
,
Simon Bonte
,
Sabine Brugiere
,
Yohann Coute
,
́Laurent Guyon
,
Jean-Jacques Feige
,
Isabelle Baussanne
,
Martine Demeunynck
(
Grenoble Alps University
)
publication
·
2 years ago
Rapid membrane permeabilization of Listeria monocytogenes and Escherichia coli induced by antibacterial prenylated phenolic compounds from legumes
by
Carla Araya-Cloutier
,
Harry Gruppen
,
Jean-Paul Vincken
,
Roan van Ederen
,
Heidy M.W. den Besten
(
Wageningen University
)
publication
·
2 years ago
Passive Permeability of Planar Lipid Bilayers to Organic Anions
by
Andrea Ebert
,
Christof Hannesschlaeger
,
Kai-Uwe Goss
,
Peter Pohl
(
Helmholtz Centre for Environmental Research
,
Johannes Kepler University Linz
,
Martin Luther University
)
publication
·
2 years ago
nAPOLI: a graph-based strategy to detect and visualize conserved protein-ligand interactions in large-scale
by
Rafaela S. Ferreira
,
Alexandre V. Fassio
,
Lucianna H. Santos
,
Sabrina A. Silveira
,
Raquel C. de Melo-Minardi
(
Federal University of Minas Gerais
,
University of California
,
Federal University of Vicosa
)
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
A2B Adenosine Receptor Antagonists with Picomolar Potency
by
Christa E. Müller
,
Jie Jiang
,
Catharina Seel
,
Ahmed Temirak
,
Vigneshwaran Namasivayam
,
Antonella Arridu
,
Jakub Schabikowski
,
Younis Baqi
,
Sonja Hinz
,
Jorg Hockemeyer
(
University of Bonn
,
Jagiellonian University Medical College
,
Sultan Qaboos University
,
Shandong University
)
publication
·
2 years ago
Occurrence of emerging persistent and mobile organic contaminants in European water samples
by
Thorsten Reemtsma
,
Stefanie Schulze
,
Daniel Zahn
,
Rosa Montes
,
Rosario Rodil
,
Jose Benito Quintana
,
Thomas P. Knepper
,
Urs Berger
(
Helmholtz Centre for Environmental Research
,
Hochschule Fresenius University of Applied Sciences
,
University of Santiago
,
University of Leipzig
)
publication
·
2 years ago
Antibacterial prenylated stilbenoids from peanut (Arachis hypogaea)
by
Wouter J.C. de Bruijn
,
Carla Araya-Cloutier
,
Judith Bijlsma
,
Anne de Swart
,
Mark G. Sanders
,
Pieter de Waard
,
Harry Gruppen
,
Jean-Paul Vincken
(
Wageningen University
)
publication
·
2 years ago
Vacuum-assisted evaporative concentration combined with LC-HRMS/MS for ultra-trace-level screening of organic micropollutants in environmental water samples
by
Philipp Longree
,
Juliane Hollender
,
Heinz Singer
,
Jonas Mechelke
(
Eawag
,
Swiss Federal Institute of Aquatic Science and Technology
,
ETH Zurich
)
publication
·
2 years ago
Internal Concentrations in Gammarids Reveal Increased Risk of Organic Micropollutants in Wastewater-Impacted Streams
by
Juliane Hollender
,
Nicole A. Munz
,
Qiuguo Fu
,
Christian Stamm
(
Eawag
,
Swiss Federal Institute of Aquatic Science and Technology
,
ETH Zurich
)
publication
·
2 years ago
Multicomponent crystals of nitrofurazone – when more is less
by
Nikoletta B. Báthori
,
Kudzaishe N. Sharara
,
Kudzanai Nyamayaro
,
Merrill M. Wicht
,
Gerhard A. Venter
(
Cape Peninsula University of Technology
,
University of Cape Town
)
publication
·
2 years ago
Acemetacin–phosphatidylcholine interactions are determined by the drug ionization state
by
Catarina Pereira-Leite
,
Claudia Nunes
,
Debora Grahl
,
Jose C. Bozelli Jr.
,
Shirley Schreier
,
Christina S. Kamma-Lorger
,
Iolanda M. Cuccovia
,
Salette Reis
(
University of Porto
,
University of Sao Paulo
,
McMaster University
)
publication
·
2 years ago
Foodinformatics: Quantitative Structure-Property Relationship Modeling of Volatile Organic Compounds in Peppers
by
Cristian Rojas
,
Pablo R. Duchowicz
,
Eduardo A. Castro
(
The Institute of Theoretical and Applied Physicochemical Research (INIFTA)
,
University of Azuay
)
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
Synthesis of glyceryl glycosides related to A-type prymnesin toxins
by
Edward S. Hems
,
Sergey A. Nepogodiev
,
Martin Rejzek
,
Robert A. Field
(
John Innes Centre
,
Norwich Research Park
)
publication
·
2 years ago
QSARs to predict adsorption affinity of organic micropollutants for activated carbon and b-cyclodextrin polymer adsorbents
by
Max J.Klemes
,
Scott Steinschneider
,
William R.Dichtel
,
Damian E.Helbling
,
Yuhan Ling
(
Northwestern University
,
Cornell University
)
publication
·
2 years ago
Quantum chemistry reveals thermodynamic principles of redox biochemistry
by
Alán Aspuru-Guzik
,
Elad Noor
,
Arren Bar-Even
,
Avi Flamholz
,
Adrian Jinich
,
Haniu Ren
,
Sung-Jin Kim
,
Benjamin Sanchez-Lengeling
,
Charles A. R. Cotton
(
Weill Cornell Medical College
,
Harvard University
,
Massachusetts General Hospital
,
ETH Zurich
,
University of Toronto
,
University of California
,
Worcester Polytechnic Institute
,
Vector Institute
,
Canadian Institute for Advanced Research (CIFAR)
)
publication
·
2 years ago
Identification of a selective inhibitor of human monocarboxylate transporter 4
by
Yuya Futagi
,
Masaki Kobayashi
,
Katsuya Narumi
,
Ayako Furugen
,
Ken Iseki
(
Hokkaido University
,
Japan Society for the Promotion of Science (JSPS)
)
publication
·
2 years ago
The flexible cytoplasmic loop 3 contributes to the substrate affinity of human monocarboxylate transporters
by
Yuya Futagi
,
Shotaro Sasaki
,
Masaki Kobayashi
,
Katsuya Narumi
,
Ayako Furugen
,
Ken Iseki
(
Hokkaido University
)
publication
·
2 years ago
Synthesis, molecular modelling studies and biological evaluation of new oxoeicosanoid receptor 1 agonists
by
Tomasz Maciej Stepniewski
,
Mariona Torrens-Fontanals
,
Ismael Rodriguez-Espigares
,
Toni Giorgino
,
Karoline G. Primdahl
,
Anders Vik
,
Yngve Stenstrøm
,
Jana Selent
,
Trond Vidar Hansen
(
University of Oslo
,
Pompeu Fabra University
,
Hospital del Mar Medical Research Institute
,
Norwegian University of Life Science
)
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