ChemAxon - Software Solutions and Services for Chemistry & Biology

Total publications: 839

publication · 1 day ago

Fourfold Filtered Statistical/Computational Approach for the Identification of Imidazole Compounds as HO-1 Inhibitors from Natural Products

by Valeria Pittalà, Loredana Salerno, Giuseppe Romeo, Giuseppe Floresta, Emanuele Amata, Davide Gentile, Agostino Marrazzo, Antonio Rescifina (University of Catania, University of Bari Aldo Moro)

publication · 1 day ago

Data Visualization, Regression, Applicability Domains and Inverse Analysis Based on Generative Topographic Mapping

by Hiromasa Kaneko (Meiji University)

publication · 1 day 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)

publication · 3 weeks ago

3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction

by Maksim Misin, Maxim V. Fedorov, David S. Palmer, Sergey Sosnin (University of Tartu, University of Strathclyde, Skolkovo Institute of Science and Technology)

publication · 3 weeks ago

Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides

publication · 3 weeks ago

Discovery of small molecule inhibitors of adenovirus by disrupting E3-19K/ HLA-A2 interactions

by Michael E. Johnson, Hyun Lee, Jinhong Ren, Nikita R. Dsouza, Hui Deng, Marlene Bouvier (University of Illinois at Chicago)

publication · 3 weeks ago

Identification of novel small molecule inhibitors against NS2B/NS3 serine protease from Zika virus

by Michael E. Johnson, Amy J. Rice, Hyun Lee, Jinhong Ren, Salvatore Nocadello, Isabel Ojeda, Samuel Light, George Minasov, Jason Vargas, Dhanapalan Nagarathnam, Wayne F. Anderson (University of Illinois at Chicago, Northwestern University)

publication · 3 weeks ago

Amphiphilic-DNA Platform for the Design of Crystalline Frameworks with Programmable Structure and Functionality

by Ryan A. Brady, Nicholas J. Brooks, Vito Fodera, Pietro Cicuta, Lorenzo Di Michele (University of Cambridge, Imperial College London)

publication · 1 month 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 month ago

Machine Learning Methods in Precision Medicine Targeting Epigenetics Diseases

by Shijie Fan, Yu Chen, Cheng Luo, Fanwang Meng (Chinese Academy of Sciences, McMaster University)

publication · 1 month ago

Antibacterial Evaluation and Virtual Screening of New Thiazolyl-Triazole Schiff Bases as Potential DNA-Gyrase Inhibitors

by Cristina Nastasa, Radu Tamaian, Ovidiu Oniga, Brindus Tiperciuc, Dan C. Vodnar, Ioana Ionut, Anca Stana, Daniela Benedec (Iuliu Hatieganu University of Medicine and Pharmacy, SC Biotech Corp SRL, University of Agricultural Sciences and Veterinary Medicine of Cluj-Napoca, National Institute for Research and Development for Cryogenic and Isotopic Technologies)

publication · 1 month ago

5-Arylidene(chromenyl-methylene)-thiazolidinediones: Potential New Agents against Mutant Oncoproteins K-Ras, N-Ras and B-Raf in Colorectal Cancer and Melanoma

by Cristina Nastasa, Radu Tamaian, Ovidiu Oniga, Brindus Tiperciuc (Iuliu Hatieganu University of Medicine and Pharmacy, National Research and Development Institute for Cryogenics and Isotopic Technologies, SC Biotech Corp SRL)

publication · 1 month ago

Computational exploration of molecular receptive fields in the olfactory bulb reveals a glomerulus-centric chemical map

by Jan Soelter, Michael Schmuker, Jan Schumacher, Hartwig Spors (Free University of Berlin, Max-Planck-Institute for Biophysics, University of Hertfordshire, Max-Liebig-University)

publication · 1 month 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 month 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 month 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 month ago

Outlining migrainous through dihydroergotamine–serotonin receptor interactions using quantum biochemistry

by Jose X. Lima Neto, Vanessa P. Soares-Rachetti, Eudenilson L. Albuquerque, Vinicius Manzoni, Umberto L. Fulco (Federal University of Rio Grande do Norte (UFRN))

publication · 1 month ago

Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers

by Aymeric Dolbois, Laurent Batiste, Lars Wiedmer, Jing Dong, Manuela Brutsch, Danzhi Huang, Nicholas M. Deerain, Ivan Cheng Sanchez, Cristina Nevado, Pawel Sledz, Amedeo Caflisch (University of Zurich)

publication · 1 month ago

Design and Synthesis of Small Molecule Agonists of EphA2 Receptor

by Aaron Petty, Nethrie Idippily, Viharika Bobba, Werner J. Geldenhuysc, Bo Zhong, Bin Sub, Bingcheng Wang (Case Western Reserve University School of Medicine, Cleveland State University, West Virginia University)

publication · 1 month ago

A Computer-Driven Approach to Discover Natural Product Leads for Methicillin-Resistant Staphylococcus aureus Infection Therapy

by Florbela Pereira, Susana P. Gaudêncio, Tiago Dias (NOVA University of Lisbon)

publication · 1 month 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 month ago

In Silico HCT116 Human Colon Cancer Cell-Based Models En Route to the Discovery of Lead-Like Anticancer Drugs

by Florbela Pereira, Sara Cruz, Sofia E. Gomes, Pedro M. Borralho, Cecilia M. P. Rodrigues, Susana P. Gaudêncio (University of Lisbon, NOVA University of Lisbon)

publication · 1 month ago

A Ligand-Based Approach to the Discovery of Lead-Like Potassium Channel KV1.3 Inhibitors

by Florbela Pereira, Gilberto Pereira, Beatriz Szwarc, Miguel A. Mondragao, Pedro A. Lima (University of Lisbon, Lima NOVA Medical School)

publication · 1 month 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 month 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 month ago

Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach

by Dragos Horvath, Alexandre Varnek, Christophe Muller, Sébastien Combes, Philippe Roche, Xavier Morelli, Laurent Hoffer, Yuliia V. Voitovich, Brigitt Raux, Aleksey Y. Fedorov, Carine Derviaux, Agnes Amouric, Stephane Betzi, Yves Collette, Kendall Carrasco (Centre National pour la Recherche Scientifique (CNRS), Aix-Marseille University, Lobachevsky State University of Nizhni Novgorod)

publication · 1 month ago

QSAR Modeling of Tox21 Challenge Stress Response and Nuclear Receptor Signaling Toxicity Assays

by Alexander Tropsha, Stephen J. Capuzzi, Regina Politi, Olexandr Isayev, Sherif Farag (University of North Carolina)

publication · 1 month 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 month ago

Tandem Mass Spectrometry and Ion Mobility Reveals Structural Insight into Eicosanoid Product Ion Formation

by James P. Di Giovanni, Robert M. Barkley, David N. M. Jones, Joseph A. Hankin, Robert C. Murphy (University of Colorado Denver)

publication · 1 month ago

Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers

by Aymeric Dolbois, Laurent Batiste, Lars Wiedmer, Jing Dong, Manuela Brutsch, Danzhi Huang, Nicholas M. Deerain, Ivan Cheng Sanchez, Cristina Nevado, Pawel Sledz, Amedeo Caflisch (University of Zurich)

publication · 1 month 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 month 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 month ago

Revealing the Conformational Preferences of Proteinogenic Glutamic Acid Derivatives in Solution by 1 H NMR Spectroscopy and Theoretical Calculations

by Weslley G. D. P. Silva, Claudio F. Tormena, Roberto Rittner (University of Campinas, University of Manitoba)

publication · 1 month 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 month 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 month ago

QSAR Development for Plasma Protein Binding: Influence of the Ionization State

by Alessandra Roncaglioni, Emilio Benfenati, Domenico Gadaleta, Cosimo Toma, Andrey Toropov, Alla Toropova, Marco Marzo (Istituto di Ricerche Farmacologiche Mario Negri IRCCS)

publication · 1 month 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 month 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 month 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 month ago

Discovery of potent and selective inhibitors of the Escherichia coli M1- aminopeptidase via multicomponent solid-phase synthesis of tetrazole-peptidomimetics

publication · 1 month ago

Combined Ligand and Fragment-based Drug Design of Selective Histone Deacetylase – 6 Inhibitors

by Danica Agbaba, Katarina Nikolic, Dusan Ruzic, Milos Petkovic, A. Ganesan (University of Belgrade, University of East Anglia)

publication · 1 month 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 month ago

Transport of N‐Nitrosamines through a Reverse Osmosis Membrane: Role of Molecular Size & Nitrogen Atoms

by Takahiro Fujioka, Hitoshi Kodamatani, Long D. Nghiem, Takuji Shintani (Nagasaki University, Kagoshima University, University of Technology Ultimo, Kobe University)

publication · 1 month ago

Designing High-Refractive Index Polymers Using Materials Informatics

by Vishwesh Venkatraman, Bjorn Kare Alsberg (Norwegian University of Life Science)

publication · 1 month 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 month 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 month 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 month 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 month ago

Inhibitory effects of arylcoumarin derivatives on Bacteroides fragilis D-lactate dehydrogenase

by Ozal Mutlu, Ozkan Danis, Basak Yuce-Dursun, Erennur Ugurel, Cihan Gunduz, Dilek Turgut-Balik (Marmara University, Yıldız Technical University, Manhattan College)

publication · 1 month 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 months 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 months ago

Purified NADH-cytochrome b5 reductase is a novel superoxide anion source inhibited by apocynin: sensitivity to nitric oxide and peroxynitrite

by Alejandro K. Samhan-Arias, Carlos Gutierrez-Merino (University of Extremadura)

publication · 2 months ago

Chemical characterization and ecotoxicity of three soil foaming agents used in mechanized tunneling

by Emilio Benfenati, Alberto Pogliaghi, Diego Baderna, Eleonora Lomazzi, Alice Passoni, Maria Ifigeneia Petoumenou, Renzo Bagnati, Marco Lodi, Aldo Viarengo, Susanna Sforzini, Roberto Fanelli (IRCCS Laboratory of Environmental Chemistry and Toxicology, University of Piemonte Orientale “A. Avogadro”)

publication · 2 months ago

Aquatic toxicity of several textile dye formulations: Acute and chronic assays with Daphnia magna and Raphidocelis subcapitata

by Emilio Benfenati, Anna Lombardo, Roberta Croce, Filippo Cina, Gregory Crispeyn, Claudia Ileana Cappelli, Matteo Vian, Simone Maiorana, Diego Baderna (IRCCS Laboratory of Environmental Chemistry and Toxicology)

publication · 2 months ago

Privileged substructures for anti-sickling activity via cheminformatic analysis

by Chanin Nantasenamat, Watshara Shoombuatong, Veda Prachayasittikul, Nuttapat Anuwongcharoen, Chuleeporn Phanus-umporn (Mahidol University)

publication · 2 months 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 months 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 months 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 months 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 months ago

Structural insights into serotonin receptor ligands polypharmacology

by Andrzej J. Bojarski, Grzegorz Satala, Sabina Podlewska, Rafał Kafel, Enza Lacivita, Albert J. Kooistra, Márton Vass, Chris de Graaf, Marcello Leopoldo, Stefan Mordalski (Università degli Studi di Bari, Polish Academy of Sciences, VU University Amsterdam, Amsterdam Institute for Molecules)

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