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Total posts by Calculator Plugins (logP logD pKa etc...): 430

publication · 3 years 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 · 3 years 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 · 3 years 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 · 3 years 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 · 3 years ago
Prediction and interpretation of the lipophilicity of small peptides
by Alessia Visconti, Giuseppe Ermondi, Giulia Caron, Roberto Esposito (Imperial College London)
publication · 3 years ago
Acid-base crystalline complexes and the pKa rule
by Aurora J. Cruz-Cabeza (University of Amsterdam, ams)
publication · 3 years ago
An atom-efficient and convergent approach to the preparation of NS5A inhibitors by C-H activation
by Thomas O. Moore, Michael Paradowski, Simon E. Ward (University of Sussex)
publication · 3 years 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 · 3 years ago
Physicochemical properties of medicinal compounds in the World Health Organisation's anatomical therapeutic chemical classification
by Francesca Pace, Frederick Lia, Claude Farrugia (University of Malta)
publication · 3 years 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 · 3 years 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 · 3 years ago
The role of human CYP2C8 in the metabolizing of montelukast-like compounds: a computational study
by Rahim Ghadari (University of Tabriz)
publication · 3 years ago
Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK)
by Chih-Hsiang Tu, Wen-Hsing Lin, Yi-Hui Peng, Tsu Hsu, Jian-Sung Wu, Chun-Yu Chang, Cheng-Tai Lu, Ping-Chiang Lyu, Chuan Shih, Weir-Torn Jiaang, Su-Ying Wu (National Tsing Hua University, National Health Research Institutes)
publication · 3 years ago
Structure and function of multidrug and toxin extrusion proteins (MATEs) and their relevance to drug therapy and personalized medicine
by Anne T. Nies, Katja Damme, Stephan Kruck, Elke Schaeffeler, Matthias Schwab (University of Tübingen, Dr. Margarete Fischer-Bosch Institute of Clinical Pharmacology (IKP))
publication · 3 years ago
Synthesis, characterisation and in vitro investigation of photodynamic activity of 5-(4-octadecanamidophenyl)-10,15,20-tris(N- methylpyridinium-3-yl)porphyrin trichloride on HeLa cells using low light fluence rate
by Nela Malatesti, Anja Harej, Sandra Kraljevic Pavelica, Martin Loncaric, Hrvoje Zorc, Karlo Wittine, Uros Andjelkovic, Djuro Josic (University of Rijeka, Boskovic Radmile Institute)
publication · 3 years ago
Structure-based discovery of selective serotonin 5-HT(1B) receptor ligands
by David Rodriguez, Jose Brea, Maria Isabel Loza, Jens Carlsson (Universidade de Santiago de Compostela, Stockholm University)
publication · 3 years 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 · 3 years ago
Cationic porphyrins are tunable gatekeepers of the 20S proteasome
by Anna M. Santoro, Alessandra Cunsolo, Alessandro d'Urso, Diego Sbardella, Grazia R. Tundo, Chiara Ciaccio, Massimiliano Coletta, Donatella Diana, Roberto Fattorusso, Marco Persico, Antonio di Dato, Caterina Fattorusso, Danilo Milardi, Roberto Purrello (Università degli Studi di Napoli Federico II, CNR UOS di Catania, Università di Catania, Università di Roma Tor Vergata, Seconda Università degli Studi Napoli)
publication · 3 years ago
Use of Extensive Cross-Validation and Bootstrap Application (ExCVBA) for Molecular Modeling of Some Pharmacokinetics Properties
by Fabio Mendes dos Santos, Hans de Winter, Koen Augustyns, Julio Cesar Dias Lopes (University of Antwerp, Federal University of Minas Gerais)
publication · 3 years ago
Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR Fragments
by László Kovács, Róbert Kiss, György M. Keserű, Zsolt Lőrincz, Ádám Andor Kelemen, György Ferenczy, Beáta Flachner (Hungarian Academy of Sciences)
presentation · 3 years ago
Project Haystack: Universal Access to Corporate Research History
by András Volford, Iván Solt, András Strácz (ChemAxon)
presentation · 3 years ago
ChemAxon and Arxspan
by Jim Martin (Arxspan)
presentation · 3 years ago
ChemAxon Prodcut Portfolio
by Ákos Tarcsay (ChemAxon)
news · 3 years ago
ChemAxon European User Meeting, Budapest, March 20-22, 2018
by Wendy Warr (ChemAxon, Wendy Warr & Associates)
Wendy Warr
news · 4 years ago
ChemAxon and Simmaren Form Strategic Partnership to Accelerate the Development of New Software for the Prediction of Human Drug Metabolism
(ChemAxon, Simmaren)
ChemAxon press release PR Simmaren
news · 4 years ago
ChemAxon US User Meeting, San Francisco, April 10-11, 2017
by Wendy Warr (Wendy Warr & Associates)
meeting report
presentation · 4 years ago
Closing the gap between organic synthesis and bioactive chemical space
by Gergely Makara (ChemPass)
Partner
presentation · 4 years ago
European Lead Factory Web Portal
by Tim Dudgeon (Informatics Matters)
presentation · 4 years ago
An Online Integrated Testing Strategy Development for Skin Sensation Assessment
by Barry Hard (Douglas Connect)
presentation · 4 years ago
Chemicalize Business - Pricing and Security Aspects
by Árpád Figyelmesi (ChemAxon)
webinar · 4 years ago
Chemicalize Webinar - Instant Legal Support for Your Research
by Árpád Figyelmesi (ChemAxon)
webinar · 4 years ago
Chemicalize Webinar - Why Google Isn't Enough for Chemists
by Árpád Figyelmesi (ChemAxon)
webinar · 4 years ago
Chemicalize Webinar - Calculations Property Predictions for All Chemists
by Árpád Figyelmesi (ChemAxon)
presentation · 4 years ago
Arxspan partnering ChemAxon
by James Martin (Arxspan)
Partner
news · 4 years ago
ChemAxon European User Meeting, Budapest, May 9-11, 2017
by Wendy Warr (Wendy Warr & Associates)
meeting report
presentation · 5 years ago
Chemicalize
by Árpád Figyelmesi (ChemAxon)
presentation · 5 years ago
Marvin Live at Vertex Pharmaceuticals Incorporated
by Carlos Faerman (Vertex Pharmaceuticals)
presentation · 5 years ago
Small Molecules in Big Data: Proceed with Caution!
by Tanya Kelley (University of Miami)
news · 5 years ago
ChemAxon European Annual Meeting (UGM), Budapest, May 24-26, 2016
by Wendy Warr (Wendy Warr & Associates)
meeting report
presentation · 5 years ago
Roaming through natural products space with JChem & KNIME
by Jasna Klicic Badoux (Nestlé)
presentation · 5 years ago
Calculations & Predictors in ChemAxon's Discovery Tools
by Dániel Szisz (ChemAxon)
presentation · 6 years ago
DeltaSoft and ChemAxon
by Diana Soto (DeltaSoft)
Partner
publication · 6 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 · 6 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)
presentation · 6 years ago
Building a Symbiotic Informatics Platform to Support Drug Discovery
by Matthew Pustelnik (Global Blood Therapeutics)
presentation · 6 years ago
ChemAxon solutions in Japan
by Fumiaki Aruga (Patcore)
presentation · 6 years ago
Calculations and Discovery Tools
by Dániel Szisz (ChemAxon)
presentation · 6 years ago
Mcule: Cloud computing, Instant Quote & Delivery
by Róbert Kiss (MCULE)
Partner
presentation · 6 years ago
ChemAxon and IDBS - A brief history
by Anthony Barnardo (IDBS)
Partner
presentation · 6 years ago
SureChEMBL: An Open Patent Chemistry Resource
by George Papadatos (EMBL-EBI)
presentation · 6 years ago
Towards an expert system for predicting reaction conditions: the Michael reaction case
by Alexandre Varnek (Université de Strasbourg)
presentation · 6 years ago
Increase compound collection value and diversity through collaborations, partnerships, and open-innovation
by Thierry Kogej (AstraZeneca)
presentation · 6 years ago
Development of web-based Chemistry Design Tools at GlaxoSmithKline
by Stephen Pickett (GlaxoSmithKline)
presentation · 6 years ago
Two sides of a migration process
by Gábor Pőcze, András Dancsó (ComCix, Egis Pharmaceuticals)
publication · 7 years ago
Agonists for the Adenosine A1 Receptor with Tunable Residence Time. A Case for Nonribose 4-Amino-6-aryl-5-cyano-2- thiopyrimidines
by Adriaan P. IJzerman, Julien Louvel, Johannes Brussee, Dong Guo, Marta Agliardi, Tamara A. M. Mocking, Roland Kars, Tan Phát Pham, Lizi Xia, Henk de Vries, Laura H. Heitman (Leiden University)
publication · 7 years ago
Introduction of Aromatic Ring-Containing Substituents in Cyclic Nucleotides Is Associated with Inhibition of Toxin Uptake by the Hepatocyte Transporters OATP 1B1 and 1B3
by Lars Herfindal, Frank Schwede, Stein Ove Døskeland, Camilla Krakstad, Lene Myhren, Hanne Hagland, Reidun Kopperud, Knut Teigen, Rune Kleppe (University of Bergen, Haukeland University Hospital, BIOLOG Life Science institute)
publication · 7 years ago
Strategies To Reduce hERG K+ Channel Blockade. Exploring Heteroaromaticity and Rigidity in Novel Pyridine Analogues of Dofetilide
by Adriaan P. IJzerman, João F. S. Carvalho, Julien Louvel, Maarten L. J. Doornbos, Elisabeth Klaasse, Zhiyi Yu, Johannes Brussee (Leiden University)
publication · 7 years ago
Development of Decision Tree Models for Substrates, Inhibitors, and Inducers of P-Glycoprotein
by Felix Hammann, Heike Gutmann, Christoph Helma, Jürgen Drewe, Ursula Jecklin, Andreas Maunz (University of Basel, Albert-Ludwigs-University Freiburg)
publication · 7 years ago
Prediction of Adverse Drug Reactions Using Decision Tree Modeling
by Felix Hammann, N. Vogt, Heike Gutmann, Christoph Helma, Jürgen Drewe (University of Basel, Novartis Institutes for Biomedical Research, Albert-Ludwigs-University Freiburg)
presentation · 7 years ago
Development of the Chemalytics Platform for Drug Discovery
by Gerald Wyckoff (Chemalytics)