ChemAxon - Software Solutions and Services for Chemistry & Biology

Total publications: 760

publication · 1 week 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 · 1 week ago

On the Mechanism of Action of Anti-Inflammatory Activity of Hypericin: An In Silico Study Pointing to the Relevance of Janus Kinases Inhibition

by Gabriele Cruciani, Luca Dellafiora, Gianni Galaverna, Chiara Dall’Asta, Renato Bruni (University of Perugia, University of Parma)

publication · 3 weeks 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 weeks ago

Orthologue chemical space and its influence on target prediction

by Andreas Bender, Fredrik Svensson, Lewis H. Mervin, Avid M. Afzal, Ola Engkvist, Krishna C. Bulusu, Leen Kalash, Mike A. Firth, Ian Barrett (AstraZeneca, University of Cambridge, AstraZeneca R&D Gothenburg)

publication · 4 weeks 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 · 4 weeks ago

Design, Modeling, Synthesis and in Vitro Evaluation of New DPP-IV Inhibitors

by Ahmed S. Mehanna, Rachit M. Shah, Moataz A. Hendawy (University of Minnesota, MCPHS University)

publication · 1 month ago

A Structure- and Ligand-Based Virtual Screening of a Database of “Small” Marine Natural Products for the Identification of “Blue” Sigma-2 Receptor Ligands

by Giuseppe Floresta, Emanuele Amata, Carla Barbaraci, Davide Gentile, Rita Turnaturi, Agostino Marrazzo, Antonio Rescifina (University of Catania)

publication · 1 month ago

In Silico Identification of JMJD3 Demethylase Inhibitors

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

publication · 1 month 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 · 1 month 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 · 1 month 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 · 1 month 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 · 1 month 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 · 1 month 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 · 1 month 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 · 1 month 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 · 1 month ago

Use of dual-filtering to create training sets leading to improved accuracy in quantitative structure-retention relationships modelling for hydrophilic interaction liquid chromatographic systems

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 · 1 month ago

Interpretable correlation descriptors for quantitative structure-activity relationships

by Benson M Spowage, Craig L Bruce, Jonathan D Hirst (AstraZeneca, University of Nottingham)

publication · 1 month ago

Updates in Rhea: SPARQLing biochemical reaction data

by Anne Morgat, Elisabeth Coudert, Alan Bridge, Ioannis Xenarios, Thierry Lombardot, Kristina B Axelsen, Lucila Aimo, Nevila Hyka-Nouspikel, Anne Niknejad, Alex Ignatchenko, Nicole Redaschi (SIB Swiss Institute of Bioinformatics, EMBL-EBI, University of Geneva)

publication · 2 months ago

Bisphosphonate-Linked TrkB Agonist: Cochlea-Targeted Delivery of a Neurotrophic Agent as a Strategy for the Treatment of Hearing Loss

by Judith S. Kempfle, Kim Nguyen, Christine Hamadani, Nicholas Koen, Albert S. Edge, Boris A. Kashemirov, David H. Jung, Charles E. McKenna (Harvard Medical School, University of Tübingen Medical Center, University of Southern California)

publication · 2 months ago

Bar adsorptive microextraction (BAE) coated with mixed sorbent phases—Enhanced selectivity for the determination of non-steroidal anti-inflammatory drugs in real matrices in combination with capillary electrophoresis

by S.M. Ahmad, C. Almeida, N.R. Neng, J.M.F. Nogueira (Universidade de Lisboa)

publication · 2 months ago

Comparative Evaluation of Covalent Docking Tools

by György M. Keserű, ́György G. Ferenczy, Andrea Scarpino (Hungarian Academy of Sciences)

publication · 2 months 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)

publication · 2 months 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 · 2 months 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 months ago

Site of metabolism prediction for oxidation reactions mediated by oxidoreductases based on chemical bond

by Shuaibing He, Manman Li, Hongyu Wang, Wenkang Yu, Wenjing He, Yun Wang, Yanjiang Qiao (Beijing University, Xinjiang Medical University Institute of TCM)

publication · 2 months ago

Platinum(II)-thiosemicarbazone drugs override the cell resistance due to glutathione; assessment of their activity against human adenocarcinoma cells

by M. Poyraz, S. Demirayak, C. N. Banti, M. J. Manos, N. Kourkoumelis, S. K. Hadjikakou (Afyon Kocatepe University, University of Ioannina, Medipol University)

publication · 2 months 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)

publication · 2 months ago

Design, Synthesis and Anti-inflammatory Activity of Derivatives 10-R-3-Aryl-6,7-dihydro-2H-[1,2,4] triazino[2,3-c]quinazolin-2-ones of Spiro-fused Cyclic Frameworks

by Oleksandra Kolomoets, Оleksii Voskoboynik, Oleksii Antypenko, Galyna Berest, Inna Nosulenko, Vitaliy Palchikov, Olexandr Karpenko, Sergiy Kovalenko (Zaporizhzhya State Medical University, Oles Honchar Dnipropetrovsk National University)

publication · 2 months ago

Screening of Pesticide and Biocide Patterns As Risk Drivers in Sediments of Major European River Mouths: Ubiquitous or River Basin-Specific Contamination?

by Martin Krauss, Tobias Schulze, Werner Brack, Wibke Busch, Riccardo Massei, Lena Schinkel, Hendrik Wolschke, Maike Bitsch (Helmholtz Centre for Environmental Research, Aachen University)

publication · 2 months ago

Hybrid Pharmacophore Design, Molecular Docking, Synthesis, and Biological Evaluation of Novel Aldimine-Type Schiff Base Derivatives as Tubulin Polymerization Inhibitor

by Alieh Ameri, Ghadamali Khodarahmi, Farshid Hassanzadeh, Hamid Forootanfar, GholamHosein Hakimelahi (Kerman University of Medical Sciences)

publication · 2 months ago

Fluorescence detection and removal of copper from water using a biobased and biodegradable 2D soft material

by Meng Li, Zhijiang Liu, Shuwen Wang, David G. Calatayud, Wei-Hong Zhu, Tony D. James, Lidong Wang, Boyang Mao, Hui-Ning Xiao (East China University of Science and Technology, University of Manchester, North China Electric Power University, University of Bath)

publication · 2 months ago

A comparison of equilibrium and kinetic passive sampling for monitoring of aquatic organic contaminants in German rivers

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

publication · 2 months ago

Antiparasitic activity of new gibbilimbol analogues and SAR analysis through efficiency and statistical methods

by Marina T. Varela, Maiara M. Romaneli, Marta L. Lima, Samanta E.T. Borborema, Andre G. Tempone, João P.S. Fernandes (University of Sao Paulo, Instituto Adolfo Lutz)

publication · 3 months ago

A drug pocket at the lipid bilayer–potassium channel interface

by Erik Lindahl, Nina E. Ottosson, Malin Silverå Ejneby, Xiongyu Wu, Samira Yazdi, Peter Konradsson, Fredrik Elinder (Stockholm University, Linköping University)

publication · 3 months ago

Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2‑AminopyridineBased Scaffolds with a Fluorobenzene Linker

by Ha T. Do, Heng-Yen Wang, Huiying Li, Georges Chreifi, Thomas L. Poulos, Richard B. Silverman (University of California, Northwestern University)

publication · 3 months 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 months 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 months 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 · 3 months ago

LC-UV-HRMS dereplication of secondary metabolites from Brazilian Vernonieae (Asteraceae) species supported through in-house database

by Marilia Elias Gallon, Olakunle Adeboye Jaiyesimi, Leonardo Gobbo-Neto (University of Sao Paulo)

publication · 3 months 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 months 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 months ago

Selective Small Molecule Recognition of RNA Base Pairs

by Hafeez S. Haniff, Amanda Graves, Matthew D. Disney (The Scripps Research Institute)

publication · 3 months ago

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

publication · 3 months ago

In silico and In vivo Toxicological Evaluation of Cissampelos Sympodialis Secondary Metabolites in Rattus Norvegicus

by Francisco Jaime Bezerra Mendonça Júnior, José Maria Barbosa Filho, Luciana Scotti, Marcus Tullius Scotti, Mateus F. Alves, Sócrates G. dos Santos, Margareth de F. F. M. Diniz, Josean Fechine Tavares, Mayara B. Felix, Hamilton M. Ishiki, Cinthia Rodrigues Melo, Frederico F. Ribeiro, Kardilândia M. de Oliveira, Andrea F. R. de Paula, Alexandre R. da Paz (Federal University of Paraiba, State University of Paraiba, Universit of Western São Paulo, Federal University of Pernambuco)

publication · 3 months ago

Structure- and Ligand-Based Approaches to Evaluate Aporphynic Alkaloids from Annonaceae as Multi-Target Agent Against Leishmania donovani

by Vitor Prates Lorenzo, José Maria Barbosa Filho, Luciana Scotti, Marcus Tullius Scotti, Ana Silvia Suassuna Carneiro Lúcio, Josean Fechine Tavares, Tatjana Keesen de Souza Lima, Juliana da Câmara Rocha (Federal University of Paraiba, Federal Institute of Sertao Pernambucano)

publication · 3 months ago

Secondary Metabolites from Cissampelos, A Possible Source for New Leads with Anti-Inflammatory Activity

by Francisco Jaime Bezerra Mendonça Júnior, José Maria Barbosa Filho, Luciana Scotti, Marcus Tullius Scotti, Mateus F. Alves, Sílvia A. L. de Melo, Sócrates G. dos Santos, Margareth de F. F. M. Diniz (Federal University of Paraiba, State University of Paraiba)

publication · 3 months ago

Characterization and risk assessment of seasonal and weather dynamics in organic pollutant mixtures from discharge of a separate sewer system.

by Martin Krauss, Tobias Schulze, Werner Brack, Wibke Busch, Liza-Marie Beckers (Helmholtz Centre for Environmental Research, Aachen University)

publication · 4 months ago

BioAssay Research Database (BARD): chemical biology and probe-development enabled by structured metadata and result types

publication · 4 months ago

Vessel-Specific Reintroduction of CINNAMOYL-COA REDUCTASE1 (CCR1) in Dwarfed ccr1 Mutants Restores Vessel and Xylary Fiber Integrity and Increases Biomass

by Barbara De Meester, Lisanne de Vries, Merve Özparpucu, Notburga Gierlinger, Sander Corneillie, Andreas Pallidis, Geert Goeminne, Kris Morreel, Michiel De Bruyne, Riet De Rycke, Ruben Vanholme, Wout Boerjan (Ghent University, University of Natural Resources and Life Sciences Vienna, Swiss Federal Institute of Technology, Swiss Federal Laboratories of Materials Science and Technology)

publication · 4 months ago

DD-01. Ligand and Structure-Based Virtual Screening to Discover Polypharmacological Dual EGFR and BRD4 Inhibitors

by Stephan Schurer, Saurabh Mehta, Nagi Ayad, Bryce Allen (University of Miami)

publication · 4 months ago

Design, preparation and application of a Pirkle-type chiral stationary phase for enantioseparation of some racemic organic acids and molecular dynamics studies

by Reşit Çakmak, Selami Ercan, Murat Sünkür, Hayrullah Yılmaz, Giray Topal (Batman University, Dicle University)

publication · 4 months 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)

publication · 4 months ago

Emerging investigators series: occurrence and fate of emerging organic contaminants in wastewater treatment plants with an enhanced nitrification step

by Yue Xing, Yaochun Yu, Yujie Men (University of Illinois)

publication · 4 months 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 · 4 months ago

Synthesis and biological evaluation of lipophilic teicoplanin pseudoaglycon derivatives containing a substituted triazole function

by Zsolt Szűcs, Magdolna Csávás, Erzsébet Rőth, Anikó Borbás, Gyula Batta, Florent Perret, Eszter Ostorházi, Réka Szatmári, Evelien Vanderlinden, Lieve Naesens, Pál Herczegh (Semmelweis University, KU Leuven, University of Debrecen, Université Lyon)

publication · 4 months ago

Discovery of LRE1 as a specific and allosteric inhibitor of soluble adenylyl cyclase

publication · 4 months ago

Thermal Diffusion of Nucleotides

by Zilin Wang, Hartmut Kriegs, Simone Wiegand (Forschungszentrum Jülich GmbH)

publication · 4 months 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 · 4 months 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)

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