ChemAxon - Software Solutions and Services for Chemistry & Biology

Total publications: 661

publication · 12 hours ago

A Heteroaromatically Functionalized Hexamolybdate

by Merinda R. Healey, Stephen P. Best, Lars Goerigk, Chris Ritchie (University of Melbourne)

publication · 13 hours ago

Antivirulent and Antibiofilm Salicylidene Acylhydrazide Complexes in Solution and at Interfaces

by Shoghik Hakobyan (Umeå University)

publication · 13 hours 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Withdraw a resource for withdrawn and discontinued drugs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 · 1 day ago

The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands

publication · 1 day ago

Synthesis and Cytotoxic Activity of Self-Assembling Squalene Conjugates of 3-[(Pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one Anticancer Agents

by Eric Buchy, Sabrina Valetti, Simona Mura, Julie Mougin, Claire Troufflard, Patrick Couvreur, Didier Desmaële

publication · 1 day ago

Efficient biotransformation of non-steroid anti-inflammatory drugs by endophytic and epiphytic fungi from dried leaves of a medicinal plant, Plantago lanceolata L.

by Sándor Gonda, AttilaKiss-Szikszai, Zsolt Szűcs, Borbála Balla, Gábor Vasas (University of Debrecen)

publication · 1 day ago

Anilinoquinazoline inhibitors of the RET kinase domain—Elaboration of the 7-position

by Niall M. Hamilton, Allan M. Jordan, Amanda J. Lyons, Helen F. Small, Ian D. Waddell, Donald J. Ogilvie, Gemma V. Hopkins, Bohdan Waszkowycz, Habiba Begum, Emma Fairweather, Samantha Fritzl, Kristin Goldberg, H. Nikki March, Rebecca Newton, Swamy Vishwanath, Amanda J. Watso (University of Manchester)

publication · 1 day ago

Poly(ethylene oxide)-based block copolymers with very high molecular weights for biomimetic calcium phosphate mineralization

by Tobias Mai, Susanne Boye, Jiayin Yuan, Antje Volkel, Marlies Grawert, Christina Gunter, Albena Ledererb, Andreas Taubert (University of Potsdam)

publication · 1 day 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 · 4 days ago

Discovery and Characterization of Novel Selective Inhibitors of Carbonic Anhydrase IX

publication · 4 days ago

Predicting acute contact toxicity of pesticides in honeybees (Apis mellifera) through a k-nearest neighbor model

by F. Como, E. Carnesecchi, S. Volani, J.L. Dorne, J. Richardson, A. Bassan, M. Pavan, E. Benfenati (IRCSS Istituto di Ricerche Farmacologiche Mario Negri, European Food Safety Authority)

publication · 4 days ago

Promiscuity and selectivity of bitter molecules and their receptors

by Masha Y. Niv, Antonella Di Pizio (The Hebrew University of Jerusalem)

publication · 4 days ago

Amorphous drug dispersions with mono- and diacyl lecithin: On molecular categorization of their feasibility and UV dissolution imaging

by Nicolas Gautschia, Peter Van Hoogevestb, Martin Kuentza (University of Applied Sciences, Phospholipid Research Center)

publication · 4 days 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 · 4 days ago

Target prediction utilising negative bioactivity data covering large chemical space

by Andreas Bender, Richard Lewis, Lewis H. Mervin, Avid M. Afzal, Georgios Drakakis, Ola Engkvist (University of Cambridge)

publication · 4 days ago

Exploring 5-nitrofuran derivatives against nosocomial pathogens: Synthesis, antimicrobial activity and chemometric analysis

by Rodrigo Rocha Zorzi, Salomão Dória Jorge, Fanny Palace-Berl, Kerly Fernanda Mesquita Pasqualoto, Leandro de Sá Bortolozzo, André Murillo de Castro Siqueira, Leoberto Costa Tavares (Universidade de São Paulo)

publication · 4 days ago

Application of the Docking Program SOL for CSAR Benchmark

by Alexey V. Sulimov, Danil C. Kutov, Igor V. Oferkin, Ekaterina V. Katkova, Vladimir B. Sulimov (Moscow State University)

publication · 4 days ago

Formation Principles for Vanadium Selenites: The Role of pH on Product Composition

by Jacob H. Olshansky, Karina J. Wiener, Matthew D. Smith, Anahita Nourmahnad, Max J. Charles, Matthias Zeller, Joshua Schrier, Alexander J. Norquist (Haverford College, Youngstown State University)

publication · 4 days ago

Molecular Docking Screening Using Agonist-Bound GPCR Structures: Probing the A2A Adenosine Receptor

by David Rodriguez, Jens Carlsson, Zhang-Guo Gao, Steven M. Moss, Kenneth A. Jacobson (National Institutes of Health, Stockholm University, Swedish e-Science Research Center)

publication · 4 days ago

Structural characterization of form I of anhydrous rifampicin

by Amanda Laura Ibiapino, Rafael Cardoso Seiceira, Altivo Pitaluga Jr., Antonio Carlos Trindaded, Fabio Furlan Ferreira (Federal University of ABC (UFABC), Laboratory of Solid State Studies (LEES), Federal University of Rio de Janeiro (UFRJ), Federal Institute of São Paulo)

publication · 4 days 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 · 4 days 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 · 4 days ago

Structural Characterization of Alkylsilane and Fluoroalkylsilane Self- Assembled Monolayers on SiO2 by Molecular Dynamics Simulations

by Otello Maria Roscioni, Luca Muccioli, Alexander Mityashin, Jeró ̂me Cornil, Claudio Zannoni (Université de Bordeaux, Università di Bologna, Université de Mons)

publication · 4 days 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)

publication · 4 days ago

Phenylpropiophenone derivatives as potential anticancer agents: Synthesis, biological evaluation and quantitative structureeactivity relationship study

by Sote M. Vladimirov, Branka M. Ivkovic, Katarina Nikolic, Zeljko S. Zizak, Radmila B. Novakovic, Olivera A. Cudina, Bojana B. Ilic (University of Belgrade, Institute of Oncology and Radiology of Serbia)

publication · 4 days ago

TarPred: a web application for predicting therapeutic and side ef- fect targets of chemical compounds

by Faten Alchab, Laurent Ettouati, Zouhair Bouaziz, Andre Bollacke, Jean-Guy Delcros, Christoph G.W. Gertzen, Holger Gohlke, Noel Pinaud, Mathieu Marchivie, Jean Guillon, Bernard Fenet, Joachim Jose, Marc Le Borgne (Shanghai Institute of Materia Medica, East China University of Science and Technology, University of Washington)

publication · 4 days ago

A new water-soluble ligand for efficient copper-catalyzed Huisgen cycloaddition of aliphatic azides and alkynes

by Przemysław W. Szafranski, Patryk Kasza, Marek T. Cegła (Jagiellonian University Medical College)

publication · 4 days ago

Theoretical Study of Phosphoethanolamine: A Synthetic Anticancer Agent with Broad Antitumor Activity

by Vitor Prates Lorenzo, Francisco Jaime Bezerra Mendonça Júnior, José Maria Barbosa Filho, Luciana Scotti, Marcus Tullius Scotti (Federal University of Paraiba, Federal Institute of Sertao Pernambucano, State University of Paraiba)

publication · 5 days ago

Aromatic glycosyl disulfide derivatives: Evaluation of their inhibitory activities against Trypanosoma cruzi

by Bessy Gutiérrez, Christian Muñoz, Luis Osorio, Krisztina Fehér, Tünde-Zita Illyés, Zsuzsa Papp, Ambati Ashok Kumar, Katalin E. Kövér, Hernán Sagua, Jorge E. Araya, Patricio Morales, László Szilágyi, Jorge González (University of Antofagasta, University of Debrecen, University of Ghent)

publication · 5 days 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 · 5 days ago

Micropollutants in European Rivers: A Mode of Action Survey to Support the Development of Effect-Based Tools for Water Monitoring

by Martin Krauss, Tobias Schulze, Wibke Busch, Susanne Schmidt, Ralph Kuhne, Rolf Altenburger (UFZ-Helmholtz Centre for Environmental Research)

publication · 5 days ago

High-resolution MS and MSn investigation of ozone oxidation products from phenazone-type pharmaceuticals and metabolites

by Maxime Favier, Raf Dewil, Kwinten Van Eyck, Ann Van Schepdael, Deirdre Cabooter (KU Leuven)

publication · 5 days ago

Identification and characterization of small compound inhibitors of human FATP2

by Angel Sandoval, Aalap Chokshi, Elliot D. Jesch, Paul N. Black, Concetta C. DiRusso (University of Nebraska-Lincoln, Albany Medical College)

publication · 5 days ago

Novel Aldimine-Type Schiff Bases of 4-Amino-5-[(3,4,5- trimethoxyphenyl)methyl]-1,2,4-triazole-3-thione/thiol: Docking Study, Synthesis, Biological Evaluation, and Anti-Tubulin Activity

by Alieh Ameri, Ghadamali Khodarahmi, Farshid Hassanzadeh, Hamid Forootanfar, Gholam-Hosein Hakimelahi (Academia Sinica, Isfahan University of Medical Sciences, Kerman University of Medical Sciences)

publication · 5 days ago

Binding Free Energy Calculations of Nine FDA- approved Protease Inhibitors Against HIV-1 Subtype C I36T↑T Containing 100 Amino Acids Per Monomer

by Husain A. Lockhat, Jose R. A. Silva, Claudio N. Alves, Thavendran Govender, Jeronimo Lameira, Glenn E. M. Maguire, Yasien Sayed, Hendrik G. Kruger (University of KwaZulu-Natal Durban, Universidade Federal do Pará, University of the Witwatersrand)

publication · 5 days ago

First Enantiospecific Syntheses of Marine Merosesquiterpenes Neopetrosiquinones A and B: Evaluation of Biological Activity

by Ikram Chayboun, Ettahir Boulifa, Ahmed Ibn Mansour, Fernando Rodriguez-Serrano, Esther Carrasco, Pablo Juan Alvarez, Rachid Chahboun, Enrique Alvarez-Manzaneda (Université Abdelmalek Essaâdi)

publication · 6 days ago

First-in-Class Chemical Probes against Poly(ADP-ribose) Glycohydrolase (PARG) Inhibit DNA Repair with Differential Pharmacology to Olaparib

by Emma E. Fairweather, Nicola S. Hamilton, James R. Hitchin, Dominic I. James, Allan M. Jordan, Ian D. Waddell, Donald J. Ogilvie, Alison E. McGonagle, Kate M. Smith, Bohdan Waszkowycz, Louise A. Griffiths, Colin P. Hutton, Stuart Jones, Paul Kelly, Helen Small, Alexandra I. J. Stowell, Julie Tucker (AstraZeneca, University of Manchester)

publication · 6 days ago

Bespoke affinity ligands for the purification of therapeutic proteins

by Graziella El Khoury, Christopher R. Lowe, Basmah Khogeer, Chen Chen, Kheng T Ng, Shaleem I Jacob (University of Cambridge)

publication · 6 days ago

Discovery of potent and selective nonplanar tankyrase inhibiting nicotinamide mimics

by Lari Lehtiö, Perumal Yogeeswari, Yves Nkizinkiko, B. V. S. Suneel Kumar, Variam Ullas Jeankumar, Teemu Haikarainen, Jarkko Koivunen, Chanduri Madhuri, Harikanth Venkannagari, Ezeogo Obaji, Taina Pihlajaniemi, Dharmarajan Sriram (Birla Institute of Technology and Science-Pilani Hyderabad campus, University of Oulu)

publication · 6 days ago

Human Metabolite Lamotrigine‐N2 ‐glucuronide Is the Principal Source of Lamotrigine-Derived Compounds in Wastewater Treatment Plants and Surface Water

by Bozo Zonja, Sandra Perez, DamiàBarceló (Tecnològic de la Universitat de Girona, Institute of Environmental Assessment and Water Research)

publication · 6 days ago

Quantitative Structure–Retention Relationship Models To Support Nontarget High-Resolution Mass Spectrometric Screening of Emerging Contaminants in Environmental Samples

by Reza Aalizadeh, Nikolaos S. Thomaidis, Anna A. Bletsou, Pablo Gago-Ferrero (University of Athens)

publication · 6 days ago

Transition State Mimetics of the Plasmodium Export Element Are Potent Inhibitors of Plasmepsin V from P. falciparum and P. vivax

by Brad E. Sleebs, Michelle Gazdik, Matthew T. O’Neill, Pravin Rajasekaran, Sash Lopaticki, Kurt Lackovic, Kym Lowes, Brian J. Smith, Alan F. Cowman, Justin A. Boddey (The Walter and Eliza Hall Institute of Medical Research, The University of Melbourne)

publication · 6 days ago

Synthesis of dihydropyrimidine a,g-diketobutanoic acid derivatives targeting HIV integrase

by Luigi A. Agrofoglio, Ozkan Sari, Vincent Roy, Mathieu Metifiot, Christophe Marchand, Yves Pommier, Stephane Bourg, Pascal Bonnet, Raymond F. Schinazi (Centre National pour la Recherche Scientifique (CNRS), Emory University School of Medicine)

publication · 6 days ago

Toward the computer-aided discovery of FabH inhibitors. Do predictive QSAR models ensure high quality virtual screening performance?

by Yunierkis Pérez-Castillo, Maykel Cruz-Monteagudo, Cosmin Lazar, Jonatan Taminau, Mathy Froeyen, Miguel Ángel Cabrera-Pérez, Ann Nowé (Vrije Universiteit Brussel)

publication · 6 days ago

Bismuth(III) complexes with 2-acetylpyridine- and 2-benzoylpyridine-derived hydrazones: Antimicrobial and cytotoxic activities and effects on the clonogenic survival of human solid tumor cells

by Elisa D. L. Piló, Angel A. Recio-Despaigne, Jeferson G. Da Silva, Jonas P. Ramos, Lucas B. Marques, Pedro H. D. M. Prazeres, Jacqueline A. Takahashi, Isabella P. Ferreira, Elaine M. Souza-Fagundes, Willian Rocha, Heloisa Beraldo (Federal University of Minas Gerais, Universidade Federal de Juiz de Fora, Universidade Federal de Viçosa)

publication · 6 days ago

Synthesis and Antiplasmodial Evaluation of Analogues Based on the Tricyclic Core of Thiaplakortones A–D

by Rohan A. Davis, Brett D. Schwartz, Mark J. Coster, Tina S. Skinner-Adams, Katherine T. Andrews, Jonathan M. White (Griffith University, University of Melbourne)

publication · 6 days ago

2D and 3D similarity landscape analysis identifies PARP as a novel off-target for the drug Vatalanib

by Robert Preissner, Bjoern-Oliver Gohlke, Tim Overkamp, Anja Richter, Antje Richter, Peter T. Daniel, Bernd Gillissen (Humboldt Universität zu Berlin, German Cancer Research Center)

publication · 6 days ago

Molecular mechanisms behind the antimicrobial activity of hop iso-α-acids in Lactobacillus brevis

by Benjamin C. Schurr, Hannes Hahne, Bernhard Kuster, Jürgen Behr, Rudi F. Vogel (Technische Universität München)

publication · 1 week ago

Predicting persistence in the sediment compartment with a new automatic software based on the k-Nearest Neighbor (k-NN) algorithm

by Fabiola Pizzo, Anna Lombardo, Alberto Manganaro, Alberto Pogliaghi, Emilio Benfenatia (IRCCS Laboratory of Environmental Chemistry and Toxicology)

publication · 1 week ago

Development of a Peptidomimetic Antagonist of Neuropeptide FF Receptors for the Prevention of Opioid-Induced Hyperalgesia

by Jean-Paul Humbert, Severine Schneider, Isabelle Bertin, Patrick Wagner, Martine Schmitt, Emilie Laboureyras, Benoît Petit-Demouliere, Elodie Schneider, Catherine Mollereau, Guy Simonnet, Jean-Jacques Bourguignon, Fredéric Bihel (University of Strasbourg, University of Bordeaux, University of Toulouse)

publication · 1 week ago

Conjugates of γ-Carbolines & Phenothiazine as new selective inhibitors of butyrylcholinesterase and blockers of NMDA receptors for Alzheimer Disease

by Galina F. Makhaeva, Sofya V. Lushchekina, Natalia P. Boltneva, Vladimir B. Sokolov, Vladimir V. Grigoriev, Olga G. Serebryakova, Ekaterina A. Vikhareva, AlexeyYu. Aksinenko, George E. Barreto, Gjumrakch Aliev, Sergey O. Bachurin (Russian Academy of Sciences, Pontifical Xavierian University, Autonomous University of Chile, GALLY International Biomedical Research Consulting LLC, University of Atlanta)

publication · 1 week 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 · 1 week ago

Quantitative estimation of pesticide-likeness for agrochemical discovery

by Sorel Muresan, Simona Funar-Timofei, Ana Borota, Sorin Avram, Sridhar Rao Chennamaneni, Anil Kumar Manchala (Banat’s University of Agricultural Sciences and Veterinary Medicine)

publication · 1 week ago

Triggered-release nanocapsules for drug delivery to the lungs

by Jasminder Chana, Ben Forbes, Stuart A. Jones (King’s College London)

publication · 1 week ago

Identification of Specific Inhibitors of Trypanosoma cruzi Malic Enzyme Isoforms by Target-Based HTS

by Americo T. Ranzani, Cristina Nowicki, Shane R. Wilkinson, Artur T. Cordeiro (Brazilian Center for Research in Energy and Materials, University of Campinas, University of Buenos Aires, Queen Mary University of London)

publication · 1 week ago

Synthesis, biological evaluation and molecular docking of novel chalconeecoumarin hybrids as anticancer and antimalarial agents

by Chanin Nantasenamat, Virapong Prachayasittikul, Prasit Mandi, Supaluk Prachayasittikul, Ratchanok Pingaew, Amporn Saekee, Somsak Ruchirawat (Mahidol University, Srinakharinwirot University, Chulabhorn Research Institute, Center of Excellence on Environmental Health and Toxicology (EHT))

publication · 1 week ago

Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR Fragments

by László Kovács, Róbert Kiss, György M. Keserű, Zsolt Lőrincz, Beáta Flachner, Ádam A. Kelemen, ́György G. Ferenczy (Hungarian Academy of Sciences, Infarmatik Inc., TargetEx Kft.)

publication · 1 week ago

Property-based characterization of kinase-like ligand space for library design and virtual screening

by György M. Keserű, Dávid Bajusz, György G. Ferenczya (Hungarian Academy of Sciences)

publication · 1 week ago

Prediction and interpretation of the lipophilicity of small peptides

by Alessia Visconti, Giuseppe Ermondi, Giulia Caron, Roberto Esposito (Imperial College London)

publication · 1 week ago

Acid–base crystalline complexes and the pKa rule

by Aurora J. Cruz-Cabeza (University of Amsterdam, ams)

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