ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by Calculator Plugins (logP logD pKa etc...): 416

news · 1 week ago

Wendy Warr's Report: Cheminfo Stories 2020

by Wendy Warr

presentation · 1 month ago

Trainable models

by Ákos Tarcsay

presentation · 1 month ago

Portfolio Presentation

by Dávid Malatinszky, Jan Christopherson (ChemAxon)

publication · 2 months ago

How do predicted pKa and solubility values compare to reality?

by Ákos Tarcsay

publication · 5 months 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 · 6 months 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 · 8 months 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 · 8 months 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 · 8 months 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 · 8 months 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 · 9 months ago

Shrinking the haystack: an overarching search in chemical databases

by András Volford, Iván Solt, András Strácz, Norbert Sas, Levente Hosszú (ChemAxon)

presentation · 9 months ago

JChem Application in Medicinal Chemistry: Prediction & Data Sorting

by Li Zhengtao (Hengrui Pharma)

publication · 9 months 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 · 10 months 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

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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 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, Juliane Hollender, Heinz Singer, Jonas Mechelke (Eawag, Swiss Federal Institute of Aquatic Science and Technology, ETH Zurich)

publication · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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)

publication · 1 year 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 · 1 year ago

Small Molecule Efflux Pump Inhibitors in Mycobacterium tuberculosis: A Rational Drug Design Perspective

by Erika Kapp, Sarel F. Malan, Jacques Joubert, Samantha L. Sampson (University of the Western Cape, University of Stellenbosh)

publication · 1 year ago

LigQ: A Webserver to Select and Prepare Ligands for Virtual 2 Screening

by Xavier Barril, Marcelo A. Marti, Adrian G. Turjanski, Leandro Radusky, Sergio Ruiz-Carmona, Carlos Modenutti (University of Buenos Aires, University of Barcelona, Catalan Institution for Research and Advanced Studies (ICREA))

publication · 1 year ago

In Silico Fragment-Based Design Identifies Subfamily B1 Metallo-B- lactamase Inhibitors

by Christopher J. Schofield, Colin W. G. Fishwick, Ricky Cain, Jurgen Brem, David Zollman, Michael A. McDonough, Rachel M. Johnson, James Spencer, Anne Makena, Martine I. Abboud, Samuel Cahill, Sook Y. Lee, Peter J. McHugh (University of Leeds, University of Oxford, University of Bristol, John Radcliffe Hospital)

publication · 1 year ago

PSMA-targeted contrast agents for intraoperative imaging of prostate cancer

by Jeong Heon Lee, Kai Bao, Georges El Fakhri, Hak Soo Choi, Homan Kang, Kate Park (Harvard Medical School, Massachusetts General Hospital, Shenyang Pharmaceutical University)

publication · 1 year ago

Site-Specific In Vivo Bioorthogonal Ligation via Chemical Modulation

by Heebeom Koo, Jeong Heon Lee, Kai Bao, Yunshan Wu, Georges El Fakhri, Maged Henary, Seok Hyun Yun, Hak Soo Choi (Harvard Medical School, Massachusetts General Hospital, The Catholic University of Korea, Georgia State University, Gordon Center for Medical Imaging, Wellman Center for Photomedicine)

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