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Total publications: 936

publication · 4 months ago
How do predicted pKa and solubility values compare to reality?
by Ákos Tarcsay
publication · 5 months ago
Markush Editor Brochure
publication · 7 months ago
N-haloacetyl phenothiazines and derivatives: Preparation, characterization and structure-activity relationship for antifungal activity
by Gabriela P. Sarmiento, M. Florencia Martini, Roxana G. Vitale, Lucas E. Fabian, Javier Afeltra, Daniel Vega, Graciela Y. Moltrasio, Albertina G. Moglioni (University of Buenos Aires CONICET)
publication · 8 months ago
Theoretical exploration of 2,20-bipyridines as electro-active compounds in flow batteries
by Carlos Amador-Bedolla, Mariano Sanchez-Castellanos, Martha M. Flores-Leonar, Zaahel Mata-Pinzon, Humberto G. Laguna, Karl M. Garcia-Ruiz, Sergio S. Rozenel, Victor M. Ugalde-Saldivar, Rafael Moreno-Esparza, Joep J. H. Pijpers
publication · 8 months ago
Visualizing complex compounds in lab research - matching ELN with hosted Marvin JS for digitization
publication · 8 months ago
Enhancing Molecular Promiscuity Evaluation Through Assay Profiles
by Sorin Avram, Alina Bora, Ramona Curpan, Cristian Neanu, Liliana Halip (Institute of Chemistry of the Romanian Academy Timisoara)
publication · 8 months ago
Discovery of an antivirulence compound that reverses β-lactam resistance in MRSA
by Omar M. El-Halfawy, Eric D. Brown, Tomasz L. Czarny, Ronald S. Flannagan, Jonathan Day, José Carlos Bozelli Jr., Robert C. Kuiack, Ahmed Salim, Philip Eckert, Richard M. Epand, Martin J. McGavin, Michael G. Organ, David E. Heinrichs (University of Ottawa, McMaster University, Alexandria University, University of Western Ontario, York University)
publication · 8 months ago
Construction of histidine-containing hydrocarbon stapled cell penetrating peptides for in vitro and in vivo delivery of siRNAs
by Soonsil Hyun, Yoonhwa Choi, Ha Neul Lee, Changki Lee, Donghoon Oh, Dong-Ki Lee, Changjin Lee, Yan Lee, Jaehoon Yu (Vanderbilt University Medical Center, Seoul National University)
publication · 8 months ago
Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT
by Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik (Universitat de les Illes Balears)
publication · 8 months ago
Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs
by Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik (Universitat de les Illes Balears)
publication · 8 months ago
Assessment of river sediment toxicity: Combining empirical zebrafish embryotoxicity testing with in silico toxicity characterization
by Sanja Babić, Josip Barišić, Draženka Stipaničev, Siniša Repec, Mario Lovrić, Olga Malev, Dalma Martinović-Weigelt, Rozelindra Čož-Rakovac, Göran Klobučar (University of St Thomas, University of Zagreb)
publication · 8 months ago
Adsorption of perfluoroalkyl substances (PFAS) in groundwater by granular activated carbons: Roles of hydrophobicity of PFAS and carbon characteristics
by Minkyu Park, Shimin Wu, Israel J. Lopez, Joseph Y. Chang, Tanju Karanfil, Shane A. Snyder (Nanyang Technological University, University of Arizona, Clemson University)
publication · 8 months ago
Evaluation of commercially available styrene-co-maleic acid polymers for the extraction of membrane proteins from spinach chloroplast thylakoids
by Olena Korotych, Jyotirmoy Mondal, Kerim M. Gattás-Asfura, Jessica Hendricks, Barry D. Bruce (University of Florida, University of Tennessee at Knoxville)
publication · 10 months ago
Development of QSAR machine learning-based models to forecast the effect of substances on malignant melanoma cells
by Robert Ancuceanu, Mihaela Dinu, Iana Neaga, Fekete Gyula Laszlo, Daniel Boda (Carol Davila University of Medicine and Pharmacy, University of Medicine and Pharmacy of Targu Mureş)
publication · 10 months ago
Picogram per liter quantification of pyrethroid and organophosphate insecticides in surface waters: a result of large enrichment with liquid–liquid extraction and gas chromatography coupled to mass spectrometry using atmospheric pressure chemical ionization
by Juliane Hollender, Heinz Singer, Andrea Rösch, Birgit Beck (Eawag, Swiss Federal Institute of Aquatic Science and Technology, ETH Zurich)
publication · 10 months ago
Sorption and Desorption Mechanisms of Cationic and Zwitterionic Per- and Polyfluoroalkyl Substances in Natural Soils: Thermodynamics and Hysteresis
by Feng Xiao, Bosen Jin, Svetlana A. Golovko, Mikhail Y. Golovko, Baoshan Xing (University of Massachusetts, University of North Dakota)
publication · 10 months ago
Estimating metabolic equilibrium constants: 2 Progress and future challenges
by Bin Du, Bernhard O. Palsson, Daniel C. Zielinski (Technical University of Denmark, University of California)
publication · 10 months ago
Current computational methods for predicting protein interactions of natural products
by Aurelien F. A. Moumbock, Stefan Günther, Jianyu Li, Pankaj Mishra, Mingjie Gao (Albert-Ludwigs-University Freiburg)
publication · 10 months ago
Neonicotinoid insecticide design: molecular docking, multiple chemometric approaches, and toxicity relationship with Cowpea aphids
by Simona Funar-Timofei, Takahiro Suzuki, Alina Bora (Toyo University, Institute of Chemistry Timisoara of the Romanian Academy)
publication · 10 months ago
Prediction and Interpretable Visualization of Retrosynthetic Reactions using Graph Convolutional Networks
by Yasushi Okuno, Shoichi Ishida, Kei Terayama, Ryosuke Kojima, Kiyosei Takasu (Kyoto University)
publication · 10 months ago
Ligand-Based Virtual Screening Using Tailored Ensembles: A Prioritization Tool for Dual A2A Adenosine Receptor Antagonists / Monoamine Oxidase B Inhibitors
by Yunierkis Pérez-Castillo, Maykel Cruz-Monteagudo, Aliuska Morales Helguera, M. Natalia D.S. Cordeiroc, Eduardo Tejerad, Cesar Paz-y-Minod, Aminael Sanchez-Rodriguez, Marta Teijeira Bautista, Evys Ancede-Gallardo, Fernando Cagide, Fernanda Borges (Central University of Las Villas, University of Porto)
publication · 10 months ago
Following the oxidation state of organosulfur compounds with NMR: Experimental data versus DFT calculations and database-powered NMR prediction
by P.W. Szafranski, M. E. Trybula, P.Kasza, M. T. Cegla (Jagiellonian University Medical College, Polish Academy of Sciences, Royal Institute of Technology)
publication · 10 months ago
Codrug Approach for the Potential Treatment of EML4-ALK Positive Lung Cancer
by Aimie E. Garces, Mohammed Al-Hayali, Jong Bong Lee, Jiaxin Li, Pavel Gershkovich, Tracey D. Bradshaw, Michael J. Stocks (University Park Nottingham)
publication · 10 months ago
In silico study of 4- phosphorylated derivatives of 1,3-oxazole as inhibitors of Candida albicans fructose-1,6- bisphosphate aldolase II
by Ivan V. Semenyuta, Oleksandr L. Kobzar, Diana M. Hodyna, Volodymyr S. Brovarets, Larysa O. Metelytsia (National Academy of Sciences of Ukraine)
publication · 11 months ago
Identifying new topoisomerase II poison scafolds by combining publicly available toxicity data and 2D/3D-based virtual screening
by Adrián Kalászi, Petra Heffeter, Dániel Szisz, Anna Lovrics, Csaba Magyar, Gergely Szakács, Veronika F. S. Pape (ChemAxon, University of Vienna)
publication · 1 year ago
BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identifcation
by David S. Wishart, Yannick Djoumbou-Feunang, Jarlei Fiamoncini, Alberto Gil-de-la-Fuente, Russell Greiner, Claudine Manach (University of Alberta)
publication · 1 year ago
Allamanda cathartica: A Review of the Phytochemistry, Pharmacology, Toxicology, and Biotechnology
by RODOLFO ABARCA-VARGAS, VERA L. PETRICEVICH (UAEM, University in Cuernavaca)
publication · 1 year ago
Bougainvillea Genus: A Review on Phytochemistry, Pharmacology, and Toxicology
by RODOLFO ABARCA-VARGAS, VERA L. PETRICEVICH (UAEM, University in Cuernavaca)
publication · 1 year ago
High-performance virtual screening by targeting a high-resolution RNA dynamic ensemble
by Laura R. Ganser, Janghyun Lee, Atul Rangadurai, Dawn K. Merriman, Megan L. Kelly, Aman D. Kansal, Bharathwaj Sathyamoorthy, Hashim M. Al-Hashimi (University of Michigan, Duke University)
publication · 1 year ago
Nuclear Receptors Database Including Negative Data (NR-DBIND): A Database Dedicated to Nuclear Receptors Binding Data Including Negative Data and Pharmacological Profile
by Manon Reau, Nathalie Lagarde, Jean-Francois Zagury, Matthieu Montes (Université Paris Diderot (Paris 7))
publication · 1 year ago
C-H Functionalizations by Palladium Carboxylates: The Acid Effect
by Jiri Van, Jan Bartacek, Jana Roithova, Jiri Hanusek, Milos Sedlak (University of Pardubice, Radboud University)
publication · 1 year ago
Anandamide targets aromatase: A breakthrough on human decidualization
by Marta Almada, Ana Oliveira, Cristina Amaral, Pedro Alexandrino Fernandes, Maria João Ramos, Bruno Fonseca, Georgina Correia-da-Silva, Natercia Teixeira (University of Porto)
publication · 1 year ago
Salt-assisted pyrolysis of covalent organic frameworks to porous heteroatom-doped carbons for supercapacitive energy storage
by Dongwan Yan, Yang Wu, Ryo Kitaura, Kunio Awaga (Nagoya University)
publication · 1 year ago
Terpenoids from Euphorbia pedroi as Multidrug-Resistance Reversers
by Ricardo J Ferreira, Daniel J. V. A. dos Santos, Annamaria Kincses, Mario ́Gajdacs, Gabriella Spengler, Joseph Molnar, ́ Maria-Jose. Ferreira (University of Lisbon, University of Porto, University of Szeged)
publication · 1 year ago
Optimization of Physicochemical Properties for 4‐Anilinoquinoline Inhibitors of Plasmodium falciparum Proliferation
by Naimee Mehta, Lori Ferrins, Susan E. Leed, Richard J. Sciotti, Michael P. Pollastri (Northeastern University, Walter Reed Army Institute for Research)
publication · 1 year ago
Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators
by Andrew J. Morris, Willem-Jan Keune, Frances Potjewyd, Tatjana Heidebrecht, Fernando Salgado-Polo, Simon J. F. Macdonald, Lakshman Chelvarajan, Ahmed Abdel Latif, Sony Soman, Allan J. B. Watson, Craig Jamieson, Anastassis Perrakis (University of Strathclyde, Lexington Veterans Affairs Medical Center, GlaxoSmithKline R&D, The Netherlands Cancer Institute)
publication · 1 year ago
New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS
by Juliane Hollender, Heinz Singer, Karin Kiefer, Adrian Muller (Swiss Federal Institute of Aquatic Science and Technology, Institute of Biogeochemistry and Pollutant Dynamics (IBP))
publication · 1 year ago
5-HT2C Receptor Structures Reveal the Structural Basis of GPCR Polypharmacology
by Bryan L. Roth, Yao Peng, John D. McCorvy, Kasper Harpsoe, Raymond C. Stevens, Zhi-Jie Liu (Chinese Academy of Sciences, Shanghai University, University of North Carolina, University of Copenhagen, University of Southern California, Kunming Medical University)
publication · 1 year ago
Cellular Uptake of the Atypical Antipsychotic Clozapine Is a Carrier- Mediated Process
by Anne T. Nies, Elke Schaeffeler, Matthias Schwab, David Dickens, Steffen Radisch, George N. Chiduza, Athina Giannoudis, Michael J. Cross, Hassan Malik, Rowena L. Sison-Young, Emma L. Wilkinson, Christopher E. Goldring, Munir Pirmohamed (University of Liverpool, University Tübingen, University Hospital Tübingen, Dr. Margarete Fischer-Bosch Institute of Clinical Pharmacology)
publication · 1 year ago
Combined Ligand- and Receptor-Based Virtual Screening Methodology to Identify Structurally Diverse Protein Tyrosine Phosphatase 1B Inhibitors
by Aleix Gimeno, Andrea Ardid‐Ruiz, Maria Jose Ojeda‐Montes, Sarah Tomás‐Hernandez, Adria Cereto‐Massague, Raul Beltran‐Debon, Miquel Mulero, Cristina Valls, Gerard Aragones, Manuel Suarez, Gerard Pujadas, Santiago Garcia‐Vallve (Rovira i Virgili University)
publication · 1 year ago
Synthesis, structural, spectroscopic and DFT study on a palladium(II)- N-heterocyclic carbene complex
by Rukiye Firinci, M. Emin Gunay, Namık Ozdemir, Muharrem Dincer (Adnan Menderes University, Ondokuz Mayıs University)
publication · 1 year ago
Pharmacophore-based screening and drug repurposing exemplified on glycogen synthase kinase-3 inhibitors
by Sorin Avram, Luminita Crisan, Liliana Pacureanu (Institute of Chemistry of the Romanian Academy Timisoara)
publication · 1 year ago
Combined molecular docking and QSAR study of fused heterocyclic herbicide inhibitors of D1 protein in photosystem II of plants
by Simona Funar-Timofei, Ana Borota, Luminita Crisan (Institute of Chemistry of the Romanian Academy Timisoara)
publication · 1 year ago
Removal of amoxicillin from simulated hospital effluents by adsorption using activated carbons prepared from capsules of cashew of Para
by Eder C.Lima, Silvio L.P.Dias, Cibele S. Umpierres, Diana Ramos Lima, Pascal Silas Thue, Ghadir A. El-Chaghaby, Raphaelle Sanches da Silva, Flavio A. Pavan, Camille Biron (Federal University of Rio Grande do Sul (UFRGS), Federal University of Pampa, RCFF-Agricultural Research Center)
publication · 1 year ago
Microwave-activated carbons from tucuma (Astrocaryum aculeatum) seed for efficient removal of 2-nitrophenol from aqueous solutions
by Pascal S.Thue, Eder C.Lima, Silvio L.P.Dias, Cibele S. Umpierres, Glaydson S. dos Reis, Irineu A. S. de Brum, Wagner S. de Alencar, Guilherme L. Dotto (Federal University of Rio Grande do Sul (UFRGS), Federal University of Santa Maria (UFSM), Federal University of South and Southeast of Para (UNIFESSPA))
publication · 1 year ago
Synthesis and in silico evaluation of 1N-methyl-1S-methyl-2- nitroethylene (NMSM) derivatives against Alzheimer disease: to understand their interacting mechanism with acetylcholinesterase
by M. Kannan, P. Manivel, K. Geetha, J. Muthukumaran, H. Surya Prakash Rao, R. Krishna (Pondicherry University)
publication · 1 year ago
Low-molecular-mass nitrophenol-based compounds suitable for the effective tracking of pH gradient in isoelectric focusing
by Filip Dusa, Dana Moravcova, Karel Slais (Czech Academy of Sciences)
publication · 1 year ago
Discovery of small molecule inhibitors of adenovirus by disrupting E3-19K/ HLA-A2 interactions
by Jinhong Rena, Nikita R. Dsouzab, Hui Dengc, Hyun Leea, Marlene Bouvierc, Michael E. Johnsona (University of Illinois)
publication · 1 year ago
Synthesis, Pharmacology, and Molecular Docking Studies on 6-Desoxo-N-methylmorphinans as Potent Opioid Receptor Agonists
by Maria Dumitrascuta, Tanila Ben Haddou, Elena Guerrieri, Stefan M. Noha, Lea Schlafer, Helmut Schmidhammer, Mariana Spetea (University of Innsbruck)
publication · 1 year ago
Sensitive Analysis of Sialic Acid and Related Compound by Hydrophilic Interaction Liquid Chromatography Using Fluorescence Detection after Derivatization with DBD-PZ
by Akane Kawaski, Makoto Yasuda, Ken-ichi Mawatari, Tomoko Fukuuchi, Noriko Yamaoka, Kiyoko Kaneko, Ryosuke Iijimo, Satoru Yui, Motonobu Satoh, Kazuya Nakagomi (Teikyo University)
publication · 1 year ago
Analysis of the Ligand Efficiency of 4-Thiazolidinone Derivatives with Antitumor Activity
by Patricia Santos Barbosa, Jose Gildo De Lima (Federal University of Pernambuco)
publication · 1 year 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, Jonas Mechelke (Eawag, ETH Zurich)
publication · 1 year ago
Synthesis of Benzannulated Medium-ring Lactams via a Tandem Oxidative Dearomatization-Ring Expansion Reaction
by Derek S. Tan, Tezcan Guney, Todd A. Wenderski, Matthew W. Boudreau (Sloan Kettering Institute)
publication · 1 year ago
Potential of marine natural products against drug-resistant bacterial infections
by Ronald J. Quinn, Usama Ramadan Abdelmohsen, Tobias A Oelschlaeger, Miaomiao Liu, Ebaa M El-Hossary, Mohamed S Donia (University of Würzburg, Griffith University, Princeton University, Minia University, Egyptian Atomic Energy Authority)
publication · 1 year ago
EDCs DataBank: 3D-Structure database of endocrine disrupting chemicals
by Diana Montes-Grajales, Jesus Olivero-Verbel (University of Cartagena)
publication · 1 year ago
Exploring Modifications of an HIV-1 Capsid Inhibitor: Design, Synthesis, and Mechanism of Action
by Li-Zhuang Xu, Ashwanth C. Francis, Megan E. Meuser, Marie Mankowski, Roger G. Ptak, Adel A. Rashad, Gregory B. Melikyan, Simon Cocklin (Drexel University College of Medicine, Southern Research Institute, Emory University)
publication · 1 year ago
Enhanced antimalarial activity of plasmepsin V inhibitors by modification of the P2 position of PEXEL peptidomimetics
by Brad E. Sleebs, Matthew T. O’Neill, Alan F. Cowman, Justin A. Boddey, Kate E. Jarman, William Nguyen, Anthony N. Hodder, Richard Bestel de Lezongard, Peter E. Czabotar, Jennifer K. Thompson, Helene Jousset Sabroux (The University of Melbourne)
publication · 1 year ago
A novel cluster of C5-curcuminoids: design, synthesis, in vitro antiproliferative activity and DNA binding of bis(arylidene)-4-cyclanone derivatives based on 4-hydroxycyclohexanone scaffold
by Péter Horváth, Imre Huber, István Zupkó, András Gyovai, Eszter Kiss, Gergely Gulyás‑Fekete, János Schmidt, Pál Perjési (Semmelweis University, University of Szeged, University of Pécs)
publication · 1 year ago
Identification of Unknown Antiandrogenic Compounds in Surface Waters by Effect-Directed Analysis (EDA) Using a Parallel Fractionation Approach
by Martin Krauss, Werner Brack, Matthias Muschket, Carolina Di Paolo, Andrew J. Tindall, Gerald Touak, Audrey Phan, Kristina Kirchner, Thomas-Benjamin Seiler, Henner Hollert (Helmholtz Centre for Environmental Research, RWTH Aachen University)
publication · 1 year ago
Design, Synthesis, and Biological Evaluation of a New Series of Carvedilol Derivatives That Protect Sensory Hair Cells from Aminoglycoside-Induced Damage by Blocking the Mechanoelectrical Transducer Channel
by Simon E. Ward, Molly O’Reilly, Nerissa K. Kirkwood, Emma J. Kenyon, Rosemary Huckvale, Daire M. Cantillon, Simon J. Waddell, Guy P. Richardson, Corne J. Kros, Marco Derudas (University of Sussex, Cardiff University)