ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by Calculator Plugins (logP logD pKa etc...): 430

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)

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

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

publication · 2 years ago

Structure Property Relationships of Carboxylic Acid Isosteres

by Craig J. Thomas, Pierrik Lassalas, Bryant Gay, Caroline Lasfargeas, Michael J. James, Van Tran, Krishna G. Vijayendran, Kurt R. Brunden, Marisa C. Kozlowski, Amos B. Smith, Donna M. Huryn Carlo Ballatore (University of Pennsylvania, National Institutes of Health (NIH))

publication · 2 years ago

Synthesis by Click Reactions and Antiplasmodial Activity of Lupeol 1,2,3-Triazole Derivatives

by Tatiane F. Borgati, Guilherme R. Pereira, Geraldo C. Brandao, Juliana O. Santos, Dayane Aparecida M. Fernandes, Renata C. de Paula, Maria Fernanda A. do Nascimento, Luciana F. Soares, Julio César D. Lopes, Jose D. de Souza Filhoe, Alaide B. de Oliveira (Federal University of Minas Gerais, Federal University of Uberlandia)

publication · 2 years ago

Biological activities of extracts from Aspidosperma subincanum Mart. and in silico prediction for inhibition of acetylcholinesterase

by Julio Cesar Dias Lopes, Marina Pereira Rocha, Priscilla Rodrigues Valadares Campana, Denise de Oliveira Scoaris, Vera Lucia de Almeida, Andreia Fonseca Silva, Luc Pieters, Claudia Gontijo Silva (University of Antwerp, Federal University of Minas Gerais)

publication · 2 years ago

ISiCLE: A molecular collision cross section calculation pipeline for establishing large in silico reference libraries for compound identification

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 · 2 years ago

Optimization of a 1,3,4-oxadiazole series for inhibition of Ca2þ/ calmodulin-stimulated activity of adenylyl cyclases 1 and 8 for the treatment of chronic pain

by Jatinder Kaur, Monica Soto-Velasquez, Zhong Ding, Ahmadreza Ghanbarpour, Markus A. Lill, Richard M. van Rijn, Val J. Watts, Daniel P. Flaherty (Purdue University)

publication · 2 years ago

Novel medium-throughput technique for investigating drug-cyclodextrin complexation by pH-metric titration using the partition coefficient method

by György T. Balogh, Lajos Szentee, Gergo Dargo, Krisztina Boros, Laszlo Peter, Milo Malanga, Tamas Sohajda (Richter Gedeon, Hungarian Academy of Sciences, Budapest University of Technology and Economics, Cyclolab Cyclodextrin Research and Development Ltd)

publication · 3 years ago

Low-basicity 5-HT7 Receptor Agonists Synthesized Using the van Leusen Multicomponent Protocol

by Katarzyna Kiec-Kononowicz, Rafał Kurczab, Andrzej J. Bojarski, Jakub Staron, Grzegorz Satala, Ryszard Bugno, Adam S. Hogendorf, Agata Hogendorf, Tomasz Lenda, Maria Walczak, Gniewomir Latacz, Jadwiga Handzlik, Joanna M. Wieronska, Monika Wozniak, Paulina Cieslik (Jagiellonian University Medical College, Polish Academy of Sciences)

publication · 3 years ago

Removal of polar organic micropollutants by pilot-scale reverse osmosis drinking water treatment

by Vittorio Albergamo, Bastiaan Blankert, Emile R. Cornelissen, Bas Hofs, Willem-Jan Knibbe, Walter van der Meer, Pim de Voogt (Ghent University, Nanyang Technological University, University of Twente, University of Amsterdam, Oasen Drinking Water Company, KWR Watercycle Research Institute)

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

A Homodimer Model Can Resolve the Conundrum as to How Cytochrome P450 Oxidoreductase and Cytochrome b5 Compete for the Same Binding Site on Cytochrome P450c17

by Michael W. Parker, Jessica K. Holien, Alan J. Conley, C. Jo Corbin, Raymond J. Rodgers, Lisandra L. Martin (Monash University, University of California Davis, University of Melbourne, University of Adelaide, St. Vincent's Institute of Medical Research)

publication · 3 years ago

In Silico Identification of JMJD3 Demethylase Inhibitors

by C. Esposito, L. Wiedmer, A. Caflisch (University of Zurich)

publication · 3 years ago

P-Type Low-Molecular-Weight Hydrogelators

by Emily R. Draper, Bart Dietrich, Christopher Brasnett, Stephen Sproules, Tom O. McDonald, Annela M. Seddon, and Dave J. Adams (University of Liverpool, University of Glasgow, University of Bristol)

publication · 3 years ago

Potential of marine natural products against drug-resistant fungal, viral, and parasitic infections

by Ronald J. Quinn, Usama Ramadan Abdelmohsen, Srikkanth Balasubramanian, Tobias A Oelschlaeger, Tanja Grkovic, Ngoc B Pham, Ute Hentschel (University of Würzburg, Griffith University, Minia University, Christian Albrechts University)

publication · 3 years ago

Highly Potent, Stable, and Selective Dimeric Hetarylpropylguanidine-Type Histamine H2 Receptor Agonists

by Steffen Pockes, David Wifling, Max Keller, Armin Buschauer, Sigurd Elz (University of Regensburg)

publication · 3 years ago

Atom-by-atom tuning of the electrostatic potassiumchannel modulator dehydroabietic acid

by Nina E. Ottosson, Malin Silverå Ejneby, Xiongyu Wu, Peter Konradsson, Fredrik Elinder, E. Peter Munger, Ingemar Lundstrom (Linköping University)

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

Minimalist Approach to Design of ComplexityEnriched Bioactive Small Molecules: Discovery of Phenanthrenoid Mimics as Antiproliferative Agents

by Fernando Alonso, Maria Josefina Quezada, Gabriel F. Gola, Victoria Richmond, Gabriela M. Cabrera, Andrea A. Barquero, Javier A. Ramirez (University of Buenos Aires)

news · 3 years ago

Rapid chemical intelligence for your web

by Eufrozina Hoffmann, Árpád Figyelmesi (ChemAxon)

blog

publication · 3 years ago

Synthesis, Docking Simulation, Biological Evaluations and 3D-QSAR Study of 1,4-Dihydropyridines as Calcium Channel Blockers

by Tarek Fathy El-Moselhy, Peter Ayoub Sidhom, Eman Ahmed Esmat, Nageh Ahmed El-Mahdyb (Tanta University)

publication · 3 years ago

Toward More Drug Like Inhibitors of Trypanosome Alternative Oxidase

by Simon E. Ward, Ryan A. West, Thomas Cunningham, Lewis E. Pennicott, Srinivasa P. S. Rao (University of Sussex, Cardiff University, Novartis Institutes for Tropical Diseases)

publication · 3 years ago

Microwave-assisted diastereoselective two-step three-component synthesis for rapid access to drug-like libraries of substituted 3-amino-b-lactams

by Guido V. Janssen, Joyce A.C. van den Heuvel, Rik P. Megens, Jorg C.J. Benningshof, Huib Ovaa (Leiden University Medical Center, Netherlands Cancer Institute)

publication · 3 years ago

Synthesis of a Fluorescent Analogue of Paclitaxel that Selectively Binds Microtubules and Sensitively Detects Efflux by P-Glycoprotein

by Molly M. Lee, Zhe Gao, Blake R. Peterson (The University of Kansas)

publication · 3 years ago

Towards the systematic crystallisation of molecular ionic cocrystals: insights from computed crystal form landscapes

by Sharmarke Mohamed, Ahmad A. Alwan, Tomislav Friščić, Andrew J. Morris, Mihails Arhangelskis (Khalifa University of Science and Technology, McGill University, University of Birmingham)

publication · 3 years ago

Optimization of 2-Anilino 4-Amino Substituted Quinazolines into Potent Antimalarial Agents with Oral in Vivo Activity

presentation · 3 years ago

Evaluation of different algorithms in QSRR to filter false positive annotations in LC-MS based metabolomics

by Michael Witting (Helmholtz Zentrum München)

publication · 3 years ago

Solid-phase extraction as sample preparation of water samples for cell-based and other in vitro bioassays

by Martin Krauss, Juliane Hollender, Tobias Schulze, Werner Brack, Wibke Busch, Beate I. Escher, Peta A. Neale, Selim Aıt-Aıssa, Emmanuelle Maillot-Marechal, Nicole A. Munz, Rita Schlichting, Bernadette Vogler (Swiss Federal Institute of Aquatic Science and Technology, Griffith University, ETH Zurich, Aachen University)

publication · 3 years ago

Identification of Two Phosphate Starvation-induced Wall Teichoic Acid Hydrolases Provides First Insights into the Degradative Pathway of a Key Bacterial Cell Wall Component

by Cullen L. Myers, Franco K. K. Li, Byoung-Mo Koo, Omar M. El-Halfawy, Shawn French, Carol A. Gross, Natalie C. J. Strynadka, Eric D. Brown (University of British Columbia, McMaster University, University of California at San Francisco)

publication · 3 years ago

Ligand-Binding Pocket Shape Differences between Sphingosine 1-Phosphate (S1P) Receptors S1P1 and S1P3 Determine Efficiency of Chemical Probe Identification by Ultrahigh-Throughput Screening

by Pedro J. Gonzalez-Cabrera, Marie-Therese Schaeffer, Jacqueline Chapman, Euijung Jo, Peter Chase, Tim Spicer, Peter Hodder, Hugh Rosen, Stephan C. Schürer, Steven J. Brown (The Scripps Research Institute)

publication · 3 years ago

Effect-directed analysis (EDA) of Danube River water sample receiving untreated municipal wastewater from Novi Sad, Serbia

by Martin Krauss, Werner Brack, Muhammad Arslan Kamal Hashmi, Beate I. Escher, Ivana Teodorovic (Helmholtz Centre for Environmental Research, University Tübingen, University of Novi Sad)

publication · 3 years ago

Identification of Mutagenic Aromatic Amines in River Samples with Industrial Wastewater Impact

by Martin Krauss, Werner Brack, Melis Muz, Janek Paul Dann, Felix Jager (Helmholtz Centre for Environmental Research, Aachen University)

publication · 3 years ago

Toward More Drug Like Inhibitors of Trypanosome Alternative Oxidase

by Simon E. Ward, Ryan A. West, Thomas Cunningham, Lewis E. Pennicott, Srinivasa P. S. Rao (University of Sussex, Cardiff University)

publication · 3 years ago

Rational evaluation of the therapeutic effect and dosimetry of auger electrons for radionuclide therapy in a cell culture model

by Ayaka Shinohara, Hirofumi Hanaoka, Tetsuya Sakashita, Tatsuhiko Sato, Aiko Yamaguchi, Noriko S. Ishioka, Yoshito Tsushima (Gunma University, National Institutes for Quantum and Radiological Science and Technology, Japan Atomic Energy Agency)

publication · 3 years ago

Conformation-switchable helical polypeptide eliciting selective pro-apoptotic activity for cancer therapy

by DaeYong Leea, Soo-Hwan Leeb, Youjin Nab, Ilkoo Noha, JongHoon Haa, Jisang Yooa, Hyun Bae Banga, Jong Hyun Parka, Ki Jun Jeonga, Chae-Ok Yunb, Yeu-Chun Kima (Korea Advanced Institute of Science and Technology, Hanyang University)

publication · 3 years ago

Discovery and Characterization of a Peptoid with Antifungal Activity against Cryptococcus neoformans

by Ashley E. Corson, Scott A. Armstrong, Matthew E. Wright, Erin E. McClelland, Kevin L. Bicker (Middle Tennessee State University)

publication · 3 years ago

Development of a Reverse Phase HPLC Retention Index Model for Nontargeted Metabolomics Using Synthetic Compounds.

by L. Mark Hall, Dennis W. Hill, Kelly Bugden, Shannon Cawley, Lowell H. Hall, Ming-Hui Chen, David F. Grant (University of Connecticut)

publication · 3 years ago

A sediment extraction and cleanup method for wide-scope multitarget screening by liquid chromatography-high-resolution mass spectrometry

by Martin Krauss, Tobias Schulze, Werner Brack, Liza-Marie Beckers, Riccardo Massei, Harry Byers (Helmholtz Centre for Environmental Research, Aachen University, Lund University)

poster · 3 years ago

Partitioning kinetics of polar organic contaminants to Oasis HLB® as a function of pH and ionic strength for optimisation of passive sampling and solid phase extraction approaches

by Yoonah Jeong, Kilian E.C. Smith, Andreas Schäffer (Korea Institute of Science and Technology, Aachen University)

poster · 3 years ago

LigQ: An open-access protein & ligand structural similarity based tool for the enrichment of Virtual Screening compound sets

by Leandro G. Radusky, Javier Luque, Xavier Barril, Marcelo A. Marti, Adrian G. Turjanski (University of Barcelona University of Barcelona, University of Buenos Aires University of Buenos Aires)

publication · 3 years ago

Sorption behavior of 20 wastewater originated micropollutants in groundwater — Column experiments with pharmaceutical residues and industrial agents

by Victoria Burke, Svantje Treumann, Uwe Duennbier, Janek Greskowiak, Gudrun Massmann (Universität Oldenburg)

publication · 3 years ago

Hydrolysis of the phosphoanhydride linkage of cyclic ADP-ribose by the Mn2+-dependent ADP-ribose/CDP-alcohol pyrophosphatase

by Jose Canales, Ascension Fernandez, Alicia Cabezas, Joaquim Rui Rodrigues, Jose Carlos Cameselle, Maria Jesus Costas, Rui Ferreira, Joao Meireles Ribeiro (Universidad de Extremadura, Universidade de Évora)

publication · 3 years ago

The non-specific binding of tyrosine kinase inhibitors to human liver microsomes

by John O. Miners, Pramod C. Nair, Kushari Burns, Andrew Rowland, Peter I Mackenzie, Kathleen M Knights (Flinders University)

publication · 3 years ago

227 Views of RNA: Is RNA Unique in Its Chemical Isomer Space?

by Markus Meringer, H. James Cleaves II, Jay Goodwin (Tokyo Institute of Technology, Princeton University, Blue Marble Space Institute of Science, Georgia Institute of Technology, Earth Observation Center (EOC), Emory University)

publication · 3 years ago

Antivirulent and Antibiofilm Salicylidene Acylhydrazide Complexes in Solution and at Interfaces

by Shoghik Hakobyan (Umeå University)

publication · 3 years ago

Discovery of high affinity inhibitors of Leishmania donovani N-myristoyltransferase

by Mark D. Rackham, Zhiyong Yu, James A. Brannigan, William P. Heal, Daniel Paape, Victoria Barker, Anthony J. Wilkinson, Deborah F. Smith, Robin J. Leatherbarrow, Edward W. Tate (University of York, University College London)

publication · 3 years ago

Consistent Estimation of Gibbs Energy Using Component Contributions

by Hulda S. Haraldsdóttir, Ronan M. T. Fleming, Ron Milo, Elad Noor1 (University of Iceland, Weizmann Institute of Science, University of Luxembourg)

publication · 3 years ago

Scaffold hopping approach on the route to selective tankyrase inhibitors

by Antonio Macchiarulo, Paride Liscio, Andrea Carotti, Stefania Asciutti, Martina Ferri, Maira M. Pires, Sara Valloscuro, Jacob Ziff, Neil R. Clark, Stuart A. Aaronson, Roberto Pellicciari, Emidio Camaioni (University of Perugia, Icahn School of Medicine at Mount Sinai)

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