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Total posts by Calculator Plugins (logP logD pKa etc...): 416

publication · 6 years ago
Reconciliation of metabolites and biochemical reactions for metabolic networks
by Anne Morgat, Alan Bridge, Thomas Bernard, Sébastien Moretti, Ioannis Xenarios, Marco Pagni (SIB Swiss Institute of Bioinformatics, University of Lausanne)
cheminformatics data integration data interoperability metabolic resources metabolic networks
publication · 6 years ago
Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules
by Pierre Baldi, Alessandro Lusci, Gianluca Pollastri (University of California Irvine, University College Dublin)
presentation · 6 years ago
JChem Extensions for KNIME: Building applications from workflows
by Aaron Hart (KNIME)
Partner
presentation · 6 years ago
Discovery in a Box: Integrated Suite of Applications Supporting the Discovery Process
by Yvonne Shimshock (DeltaSoft)
Partner
presentation · 7 years ago
Machine Learning Applications with JChem
by Steven J. Wilkens (Takeda)
presentation · 7 years ago
A Chemical Library Design Tool
by Tim Parrott (Dart Neuroscience)
publication · 7 years ago
Expanding molecular modeling and design tools to non-natural sidechains
by Vincent Zoete, Olivier Michielin, David Gfeller (SIB Swiss Institute of Bioinformatics)
poster · 7 years ago
Clustering of Small Molecules Based on Similarity Scores From Flexible 3D Alignment
by Adrián Kalászi, Gábor Imre, Tímea Polgár, Krisztián Niesz, Miklós Szabó (ChemAxon)
poster · 7 years ago
Prediction of distribution of microspecies as function of the pH and its application for modeling of gallium complexing behaviour
by József Szegezdi, Ferenc Csizmadia, Alexander Fedin (ChemAxon, ISIC Westa)
presentation · 7 years ago
mcule.com: Drug Discovery Online
by Márk Sándor (MCULE)
Partner
presentation · 7 years ago
[email protected]
by Jonathan Davies (IDBS)
Partner
presentation · 7 years ago
Molecular scaffold analysis using OCHEM
by Ahmed Abdelaziz (eAdmet)
Partner
presentation · 7 years ago
ChemCart Integration with ChemAxon
by Diana Soto (DeltaSoft)
Partner
webinar · 7 years ago
Calculation Integration - How to integrate custom calculations to ChemAxon products, and access web services from MarvinSketch, cxcalc and Instant JChem - Developer Training
by István Rábel (ChemAxon)
webinar · 7 years ago
Prediction of physico-chemical properties during early drug discovery
by Anna Tomin (ChemAxon)
presentation · 7 years ago
Dealing with 'exotic' similarity metrics - live on the Web
by Dragos Horvath (Université de Strasbourg, Centre National pour la Recherche Scientifique (CNRS))
presentation · 7 years ago
Conformation search via cool dynamics
by Ödön Farkas (Eötvös Loránd University)
presentation · 7 years ago
3D visualization for medicinal chemists
by Tímea Polgár, Miklós Szabó (ChemAxon)
webinar · 7 years ago
Prediction of physico-chemical properties during early drug discovery
by Anna Tomin
publication · 7 years ago
Synthesis, Anti-HIV Activity Studies, and in silico Rationalization of Cyclobutane-Fused Nucleosides
by Antoni Figueras, Rosa Miralles-Lluma, Albert Rustullet, Ramon Flores, Marta Figueredo, Félix Busqué, Josep Font, Ramon Alibés, Jean-Didier Maréchal (Universitat Autònoma de Barcelona)
presentation · 7 years ago
CRAIS Applications for drug discovery organizations
by Yoshiko Matsumoto (Patcore)
Partner
presentation · 7 years ago
Discovery in a Box: Integrated Suite of Applications Supporting the Discovery Process
by Yvonne Shimshock (DeltaSoft)
Partner
presentation · 7 years ago
Collaborative ELN and Reg Solutions using ChemAxon Tools
by Jeff Carter (Arxspan)
Partner
presentation · 7 years ago
PharmaMiner - A New Suite of Tools for Pharmacophore Analysis
by Christian Lang (Acelot)
Partner
publication · 8 years ago
Modeling of NMR spectra and signal assignment using real
by Valentin P. Ananikov, Pavel A. Belaykov (Russian Academy of Sciences)
publication · 8 years ago
Ester prodrugs of ciprofloxacin as DNA-gyrase inhibitors: synthesis, antiparasitic evaluation and docking studies
by Bruno Pradines, Christophe Biot, Faustine Dubar, René Wintjens, Rossiane C. Vommaro, Érica S. Martins-Duarte, Wanderley de Souza, Daniel Dive, Christine Pierrot, Alexandre Wohlkonig, Jamal Khalife (Vrije Universiteit Brussel, Universidade Federal do Rio de Janeiro, Institut de Recherche Biomédical des Armées, Université de Lille)
publication · 8 years ago
Simple thermodynamic model of unassisted proton shuttle uncoupling and prediction of activity from calculated speciation, lipophilicity, and molecular geometry
by Louis C. Martineau (Université de Montréal)
publication · 8 years ago
Large enhancement of skeletal muscle cell glucose uptake and suppression of hepatocyte glucose-6-phosphatase activity by weak uncouplers of oxidative phosphorylation
by Louis C. Martineau (Université de Montréal)
publication · 8 years ago
Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics
by Roberto Olivares-Amaya, Johannes Hachmann, Sule Atahan-Evrenk, Carlos Amador-Bedolla, Roel S. Sánchez-Carrera, Leslie Vogt, Alán Aspuru-Guzik (Harvard University, Universidad Nacional Autónoma de México)
publication · 8 years ago
Estimation of Mayr Electrophilicity with a Quantitative Structure- Property Relationship Approach Using Empirical and DFT Descriptors
by Diogo A. R. S. Latino, João Aires-de-Sousa, Florbela Pereira (Universidade Nova de Lisboa, Universidade de Lisboa)
publication · 8 years ago
Ribonuclease-Activated Cancer Prodrug
by Gregory A. Ellis, Nicholas A. McGrath, Michael J. Palte, Ronald T. Raines (University of Wisconsin)
publication · 8 years ago
Enhancement of HIV-1 Infectivity by Simple, Self-Assembling Modular Peptides
by David Easterhoff, John T. M. DiMaio, Todd M. Doran, Stephen Dewhurst, Bradley L. Nilsson (University of Rochester)
publication · 8 years ago
Rhea—a manually curated resource of biochemical reactions
by Rafael Alcantara, Marcus Ennis, Steve Turner, Christoph Steinbeck, Eugeni Belda, Anne Morgat, Elisabeth Coudert, Alan Bridge, Paula de Matos, Hong Cao, Gareth Owen, Lydie Bougueleret, Ioanis Xenarios, Kristian B. Axelsen (European Bioinformatics Institute, SIB Swiss Institute of Bioinformatics, INRIA Grenoble Rhone-Alpes, Genoscope—LABGeM)
publication · 8 years ago
Support Vector Machine Based Classification Model for Screening Plasmodium falciparum Proliferation Inhibitors and Non-Inhibitors
by Sangeetha Subramaniam, Monica Mehrotra, Dinesh Gupta (International Centre for Genetic Engineering and Biotechnology (ICGEB), Jamia Millia Islamia)
publication · 8 years ago
An integrated open framework for thermodynamics of reactions that combines accuracy and coverage
by Elad Noor, Arren Bar-Even, Avi Flamholz, Yaniv Lubling, Dan Davidi, Ron Milo (Weizmann Institute of Science)
publication · 8 years ago
Structural Enrichment of HTS Compounds from Available Commercial Libraries
by Alexander Chuprina, Tetyana Petrova, Raman Parkesh, Alexei Pushechnikov (The Scripps Research Institute, National Taras Shevchenko University Kyiv)
publication · 8 years ago
Toward Global Metabolomics Analysis with Hydrophilic Interaction Liquid ChromatographyMass Spectrometry: Improved Metabolite Identification by Retention Time Prediction
by Darren J. Creek, Andris Jankevics, Rainer Breitling, David G. Watson, Michael P. Barrett, Karl E. V. Burgess (University of Glasgow, University of Melbourne, University of Groningen, University of Strathclyde)
publication · 8 years ago
Predicting the Metabolic Pathways of Small Molecules Based on Their Physicochemical Properties
by Chun-Rong Peng, Wen-Cong Lu, Bing Niu, Min-Jie Li, Xiao-YanYang, Mi-Lin Wu (Shanghai University)
publication · 8 years ago
Stereoselective formation of tertiary and quaternary carbon centers via inverse conjugate addition of carbonucleophiles to allenic esters
by Paulo E. Abreu, Ana Lúcia Cardoso, Ana Matos Beja, Manuela Ramos Silva, Jesús M. de los Santos, Francisco Palacios, Alberto A.C.C. Pais, Teresa M. V. D. Pinho e Melo (University of Coimbra, University of the Basque Country)
publication · 8 years ago
An enantio-selective chromatographic stationary phase for S-ibuprofen prepared by stoichiometric molecular imprinting
by Panagiotis Manesiotis, Qendresa Osmani, Peter McLoughlin (Waterford Institute of Technology)
publication · 8 years ago
pKa based protonation states and microspecies for protein-ligand docking
by Tim ten Brink, Thomas E. Exner (University of Konstanz)
publication · 8 years ago
Identification of Selective Inhibitors of the Potassium Channel Kv1.1-1.2(3) by High-Throughput Virtual Screening and Automated Patch Clamp
by Peter Johnson, Sören J. Wacker, Wiktor Jurkowski, Katie J. Simmons, Colin W. G. Fishwick, David Madge, Erik Lindahl, Jean-Fracois Rolland, Bert L. de Groot (University of Leeds, Stockholm University, Max Planck Institute for Biophysical Chemistry, Xention)
publication · 8 years ago
Support Vector Machine Based Prediction of P. falciparum Proteasome Inhibitors and Development of Focused Library by Molecular Docking
by Sangeetha Subramaniam, Monica Mehrotra, Dinesh Gupta (International Centre for Genetic Engineering and Biotechnology (ICGEB), Jamia Millia Islamia)
publication · 8 years ago
Biphenyl Sulfonylamino Methyl Bisphosphonic Acids as Inhibitors of Matrix Metalloproteinases and Bone Resorption
by Maria Teresa Rubino, Mariangela Agamennone, Cristina Campestre, Pietro Campiglia, Viviana Cremasco, Roberta Faccio, Antonio Laghezza, Fulvio Loiodice, Dariana Maggi, Emilia Panza, Armando Rossello, Paolo Tortorella (Università degli Studi Aldo Moro, Università G. d'Annunzio Chieti, Università degli Studi di Salerno, Università degli Studi di Pisa)
publication · 8 years ago
A study on retention "projection" as a supplementary means for compound identification by liquid chromatography-mass spectrometry capable of predicting retention with different gradients, flow rates, and instruments
by Jonathan R. Schellenberg, Paul G. Boswell, Jerry D. Cohen, Peter W. Carr, Adrian D. Hegeman (University of Minnesota)
publication · 8 years ago
Quantitative Assignment of Reaction Directionality in a Multicompartmental Human Metabolic Reconstruction
by Hulda S. Haraldsdóttir, Ronan M. T. Fleming, Ines Thiele (University of Iceland)
publication · 8 years ago
Structural constraints and the importance of lipophilicity for the mitochondrial uncoupling activity of naturally occurring caffeic acid esters with potential for the treatment of insulin resistance
by Hoda M. Eid, Diane Vallerand, Asim Muhammad, Tony Durst, Pierre S. Haddad, Louis C. Martineau (Université de Montréal, University of Ottawa)
publication · 8 years ago
Drug Efficiency Indices for Improvement of Molecular Docking Scoring Functions
by Csaba Hetényi, Uko Maran, Alfonso T. García-Sosa (University of Tartu)
publication · 8 years ago
Benzoquinazoline derivatives as new agents affecting DNA processing
by Giovanni Marzaro, Lisa dalla Via, Antonio Toninello, Adriano Guiotto, Adriana Chilin (Università degli Studi di Padova)
publication · 8 years ago
Identification of transformation products of organic contaminants in natural waters by computer-aided prediction and high-resolution mass spectrometry
by Juliane Hollender, Kathrin Fenner, Susanne Kern, Heinz Singer, René P. Schwarzenbach (Eawag, ETH Zurich)
publication · 8 years ago
Useful Molecular Editor for Pharmaceutical Education
by Yoshihiro Uesawa (Meiji Pharmaceutical University)
publication · 8 years ago
Antioxidant mechanisms of Quercetin and Myricetin in the gas phase and in solution - a comparison and validation of semi-empirical methods
by Gonçalo C. Justino, Abel J. S. C. Vieira (Universidade Nova de Lisboa)
publication · 8 years ago
Ligand-Binding Pocket Shape Differences between Sphingosine 1-Phosphate (S1P) Receptors S1P1 and S1P3 Determine Efficiency of Chemical Probe Identification by Ultrahigh-Throughput Screening
by Stephen J. Brown, Pedro J. Gonzalez-Cabrera, Marie-Therese Schaeffer, Jacqueline Chapman, Euijung Jo, Peter Chase, Tim Spicer, Peter Hodder, Hugh Rosen, Stephan C. Schürer (The Scripps Research Institute)
publication · 8 years ago
Nε-(thiaprolyl)-lysine as a handle for site-specific protein conjugation
by Pieter Van de Vijver, Dennis Suylen, Anouk Dirksen, Philip E. Dawson, Tilman M. Hackeng (The Scripps Research Institute, University Maastricht)
publication · 8 years ago
Docking Studies and Anti-inflammatory Activity of β-Hydroxy-β-arylpropanoic Acids
by Sanda P. Dilber, Silva Lj. Dobric, Zorica D. Juranic, Bojan D. Markovic, Sote M. Vladimirov, Ivan O. Juranic (University of Belgrade, Institute for Oncology and Radiology of Serbia)
publication · 8 years ago
Synthesis of aryl-heteroaryl ureas (AHUs) based on 4-aminoquinoline and their evaluation against the insulin-like growth factor receptor (IGF-1R)
by William Engen, Terrence E. O’Brien, Brendan Kelly, Jacinda Do, Lance K. Stapleton, Liezel Rillera, Jack F. Youngren, Marc O. Anderson (University of California San Francisco, San Francisco State University)
publication · 8 years ago
Polymethacrylate Networks as Substrates for Cell Culture
by Stephen Rimmer, Claire Johnson, Paul Wyman, Nigel J. Fullwood, Sheila MacNeil, R. Haigh, S. A. Hopkins, James Ebdon, Yun Sun, Juanita Maughan (University of Sheffield, Lancaster University)
publication · 8 years ago
Advances in structure elucidation of small molecules using mass spectrometry
by Tobias Kind, Oliver Fiehn (University of California Davis)
publication · 8 years ago
Development and Comparison of hERG Blocker Classifiers: Assessment on Different Datasets Yields Markedly Different Results
by Robert C. Glen, John B.O. Mitchell, Richard L. Marchese Robinson (University of St Andrews, University of Cambridge)
publication · 8 years ago
Tracking of fast moving neuronal vesicles with ageladine A
by Ulf Bickmeyer, Imke Podbielski, Martin Heine, Matthias Köck, Dennis Münd, Peter Karuso (Helmholtz Zentrum München, Leibniz-Institut für Neurobiologie, Macquarie University)