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Total posts by Marvin: 116

publication · 5 months 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 months 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 months 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 months 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 · 5 months 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 · 5 months 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 · 5 months 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 · 5 months 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 · 5 months 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 · 5 months 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 · 5 months 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 · 5 months 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 · 5 months ago
Triggered-release nanocapsules for drug delivery to the lungs
by Jasminder Chana, Ben Forbes, Stuart A. Jones (King’s College London)
publication · 5 months ago
A k-NN Algorithm for Predicting Oral Sub-Chronic Toxicity in the Rat
by Emilio Benfenati, Domenico Gadaleta, Fabiola Pizzo, Anna Lombardo, Angelo Carotti, Sylvia E. Escher, Orazio Nicolotti (Università degli Studi di Bari)
publication · 5 months ago
Mastering tricyclic ring systems for desirable functional cannabinoid activity
by Philippe Diaz, Ravil R. Petrov, Lindsay Knight, Shao-Rui Chen, Jim Wager-Miller, Steven W. McDaniel, Fanny Diaz, Francis Barth, Hui-Lin Pan, Ken Mackie, Claudio N. Cavasotto (University of Montana)
publication · 5 months ago
An Evolutionary Algorithm for de Novo Optimization of Functional Transition Metal Compounds
by Yunhan Chu, Wouter Heyndrickx, Giovanni Occhipinti, Vidar R. Jensen, Bjørn K. Alsberg (University of Bergen, University of Science and Technology)
publication · 5 months ago
Extracting Conformational Ensembles of Small Molecules from Molecular Dynamics Simulations: Ampicillin as a Test Case
by Giuliano Malloci, Giovanni Serra, Andrea Bosin, Attilio Vittorio Vargiu (Cittadella Universitaria, University of Cagliari)
publication · 5 months ago
Novel ligands of Choline Acetyltransferase designed by in silico molecular docking, hologram QSAR and lead optimization
by Rajnish Kumar, Bengt Långström, Taher Darreh-Shori (Uppsala University, Karolinska Institute)
publication · 5 months ago
Analysis of non-peptidic compounds as potential malarial inhibitors against Plasmodial cysteine proteases via integrated virtual screening workflow
by Thommas M. Musyoka, Aquillah M. Kanzi, Kevin A. Lobb, Özlem Tastan Bishop (University of Pretoria, University of Rhodes)
publication · 5 months ago
The role of human CYP2C8 in the metabolizing of montelukast-like compounds: a computational study
by Rahim Ghadari (University of Tabriz)
publication · 5 months 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 · 5 months ago
Hexylacrylate-based mixed-mode monolith, a stationary phase for the nano-HPLC separation of structurally related enkephalins
by Ayat Abbood, Christine Herrenknecht, Gaëlle Proczek, Stéphanie Descroix, Jordi Rodrigo, Myriam Taverna, Claire Smadja (Université Paris-Sud, Centre National pour la Recherche Scientifique (CNRS))
publication · 5 months ago
MitoBlue: A Nontoxic and Photostable Blue-Emitting Dye That Selectively Labels Functional Mitochondria
by Mateo I. Sánchez, José Martínez-Costas, José L. Mascareñas, M. Eugenio Vázquez (Universidade de Santiago de Compostela)
publication · 5 months ago
Comprehensive structural analysis of the open and closed conformations of Theileria annulata enolase by molecular modelling and docking
by Ozal Mutlu, Sinem Yakarsonmez, Emrah Sariyer, Ozkan Danis, Basak Yuce-Dursun, Murat Topuzogullari, Ekrem Akbulut, Direk Turgut-Balik (Marmara University, Yıldız Technical University, Tunceli University)
publication · 5 months ago
One hydrogen bond does not a separation make, or does it? Resolution of amines by diacetoneketogulonic acid
by Nikoletta B. Báthori, Luigi R. Nassimbeni, Jacco van de Streek (University of Copenhagen, Cape Peninsula University of Technology)
publication · 5 months ago
Chemical Compounds and Biological Activity of an Extract from Bougainvillea X Buttiana (Var. Rose) Holttum and Stand
by RIGOBERTO VILLANUEVA GUERRERO, RODOLFO ABARCA-VARGAS, VERA L. PETRICEVICH (UAEM)
publication · 5 months ago
Combined In Situ and In Silico Studies of Guest Intercalation into the Layered Double Hydroxide [LiAl2(OH)6]X·yH2O
by Abdessamad Kaassis, Si-Min Xu, David G. Evans, Gareth R. Williams, Min Wei, Xue Duan (University College London, Beijing University)
publication · 5 months ago
A Comparative Study of 2D UMI and 3D Zernike Shape Descriptor for ATS Drugs Identification
by Satrya Fajri Pratama, Azah Kamilah Muda, Yun-Huoy Choo, Ajith Abraham (Technical University of Malaysia Malacca)
publication · 5 months ago
Prediction of human volume of distribution values for drugs using linear and nonlinear quantitative structure pharmacokinetic relationship models
by Vijay K. Agrawal, Bruno Louis (Sultan Qaboos University Hospital)
presentation · 6 months ago
ChemAxon Prodcut Portfolio
by Ákos Tarcsay (ChemAxon)
presentation · 6 months ago
Travelling in Time with ChemAxon
by Daniel Bonniot de Ruisselet (ChemAxon)
presentation · 6 months ago
Advances in Structure Search in Reaxys with Marvin JS
by Jim Rinker (ChemAxon, Elsevier)
Partner
presentation · 7 months ago
Software tools in the academic HTS workflow
by David Sedlák (Institute of Molecular Genomics)
news · 7 months ago
ChemAxon European User Meeting, Budapest, March 20-22, 2018
by Wendy Warr (ChemAxon, Wendy Warr & Associates)
Wendy Warr
presentation · 7 months ago
Marvin Live End User View
by Iván Solt, Alexander Schmalz (ChemAxon, Boehringer Ingelheim)
presentation · 7 months ago
Cheminformatics Solutions Portfolio
by Ákos Tarcsay (ChemAxon)
news · 1 year ago
ChemAxon US User Meeting, San Francisco, April 10-11, 2017
by Wendy Warr (Wendy Warr & Associates)
meeting report
presentation · 1 year ago
Finland's national matriculation exams go electronic
by Matti Lattu (Matriculation Exam Board of Finland)
presentation · 1 year ago
Closing the gap between organic synthesis and bioactive chemical space
by Gergely Makara (ChemPass)
Partner
presentation · 1 year ago
ChemAxon at Merck
by Elke Hofmann, Michael Hofmann (Merck)
presentation · 1 year ago
ChemAxon Portfolio Walk Through
by Ákos Tarcsay (ChemAxon)
presentation · 1 year ago
ChemAxon Marvin JS sketcher integration in Discngine Decision
by Sandra Plumas (Discngine)
presentation · 1 year ago
ChemAxon Portfolio Walk Through
by Aurora Costache (ChemAxon)
webinar · 1 year ago
IDBS & ChemAxon's Webinar: Showcasing the Best of Cheminformatics & Biologics in Data Management
by Anna Tomin, Ian Peirson (ChemAxon, IDBS)
presentation · 3 years ago
MarvinSketch
by Eufrozina Hoffmann (ChemAxon)
publication · 3 years ago
Do adsorbed drugs to P-glycoprotein influence its efflux capability?
by Ricardo J Ferreira, Daniel J. V. A. dos Santos, Maria-Jose U. Ferreira (Universidade de Lisboa)
publication · 3 years ago
Theoretical insight into the antioxidant properties of melatonin and derivatives
by Jeffrey R. Johns, James A. Platts (Khon Kaen University)
publication · 3 years ago
Metabolite profiling and beyond: approaches for the rapid processing and annotation of human blood serum mass spectrometry data
by Steffen Neumann, Jan Stanstrup, Michael Gerlich, Lars Ove Dragsted (University of Copenhagen)
publication · 3 years ago
LipidBlast Templates As Flexible Tools for Creating New in-Silico Tandem Mass Spectral Libraries
by Tobias Kind, Oliver Fiehn, Yozo Okazaki, Kazuki Saito (University of California Davis, Chiba University)
publication · 6 years ago
The SuBliMinaL Toolbox: automating steps in the reconstruction of metabolic networks
by Neil Swainston, Kieran Smallbone, Pedro Mendes, Douglas B Kell, Norman W Paton (University of Manchester, Virginia Bioinformatics Institute)
publication · 6 years ago
Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties
by Martin Krauss, Tobias Schulze, Werner Brack, Emma L. Schymanski, Christine M. J. Gallampois, Markus Meringer, Steffen Neumann, Sebastian Wolf (Swiss Federal Institute of Aquatic Science and Technology, Linköping University, DLR – German Aerospace Centre - Remote Sensing Technology Institute, IPB – Leibniz Institute of Plant Biochemistry, Helmholtz Centre for Environmental Research)
publication · 6 years ago
Use of factorial design for the multivariate optimization of polypropylene membranes for the cleanup of environmental samples using the accelerated membrane-assisted cleanup approach
by Tobias Schulze, René Magerl, Georg Streck, Werner Brack (University of Applied Sciences, Helmholtz Centre for Environmental Research)
publication · 6 years ago
A Whole-Cell Computational Model Predicts Phenotype from Genotype
by Jonathan R. Karr, Jayodita C. Sanghvi, Derek N. Macklin, Miriam V. Gutschow, Jared M. Jacobs, Benjamin Bolival Jr., Nacyra Assad-Garcia, John I. Glass, Markus W. Covert (Stanford University, J. Craig Venter Institute)
presentation · 6 years ago
Chemical Structure Registration in a Diverse Chemical Company:  Unique, Complex, and ChemAxon.
by Becci Ruyts, Jim Engler (The Dow Chemical Company)
presentation · 6 years ago
Re-imagining Marvin
by Eufrozina Hoffmann (ChemAxon)
publication · 6 years ago
Future-proofing Cheminformatics Platforms
by Ian Berry, ChemAxon team, Becci Ruyts (ChemAxon, Evotec, The Dow Chemical Company)