ChemAxon - Software Solutions and Services for Chemistry & Biology

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

news · 7 years ago

ChemAxon European User Group Meeting (UGM), Budapest, May 19-21, 2014

by Wendy Warr (Wendy Warr & Associates)

meeting report

publication · 7 years ago

N-Methyldihydroquinazolinone Derivatives of Retro-2 with Enhanced Efficacy against Shiga Toxin

by Romain Noel, Neetu Gupta, Valérie Pons, Amélie Goudet, Maria Daniela Garcia-Castillo, Aurélien Michau, Jennifer Martinez, David-Alexandre Buisson, Ludger Johannes, Daniel Gillet, Julien Barbier, Jean-Christophe Cintrat (Centre National pour la Recherche Scientifique (CNRS), LabEx LERMIT)

presentation · 7 years ago

LiveDesign - Schrodinger's Next Generation platform for Collaborative Drug Design

by Andreas Witte (Schrödinger)

Partner

publication · 7 years ago

Quantitative structure-pharmacokinetic relationship (QSPkR) analysis of the volume of distribution values of anti-infective agents from J group of the ATC classification in humans

by Vijay K. Agrawal, Bruno Louis (Sultan Qaboos University Hospital, A.P.S. University Rewa-486003)

QSPkR QSPR structure pharmacokinetic relationship volume of distribution ANN SVM CFS

publication · 7 years ago

Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations

by Lucky Ahmed, Bakhtiyor Rasulev, Malakhat Turabekova, Danuta Leszczynska, Jerzy Leszczynski (Jackson State University)

publication · 7 years ago

Molecular determinants of beta-carboline inhibition of the glycine receptor

by Brett A. Cromer, Joseph W. Lynch, Xuebin Chen (University of Melbourne, University of Queensland)

Cys-loop Receptor Binding Site chloride channel harmane norharmane tetrahydronorharmane

publication · 7 years ago

Discovery of Novel Putative Inhibitors of UDP-GlcNAc 2-Epimerase as Potent Antibacterial Agents

2-epimerase inhibitor antibacterial agent Gram-positive bacteria antibiotic-resistant pathogens stereo- isomers.

publication · 7 years ago

Identification of novel micropollutants in wastewater by a combination of suspect and nontarget screening

by Martin Krauss, Tobias Schulze, Werner Brack, Nadin Ulrich, Christine Hug (UFZ-Helmholtz Centre for Environmental Research, RWTH Aachen University)

publication · 7 years ago

Synthetic Approaches To Obtain Amino Acid Adducts of 4,4'- Methylenediphenyl Diisocyanate

by Gabriele Sabbioni, Siegfried Schneider, Anoop Kumar, Nagaraju Dongari (Tulane University)

publication · 7 years ago

Screen3D: A Novel Fully Flexible High-Throughput Shape-Similarity Search Method

by Adrián Kalászi, Gábor Imre, Tímea Polgár, Dániel Szisz (ChemAxon)

presentation · 7 years ago

iPPI-DB: A User-Friendly Web Application to Query a Database of Protein-Protein Interactions Inhibitors

by Céline Labbé (Institut National de la Santé et de la Recherche Médicale (INSERM))

presentation · 7 years ago

Evolution of the ChemAxon product portfolio

by Petr Hamernik, Iván Solt, András Strácz, Miklós Szabó, Tim Aitken (ChemAxon)

publication · 8 years ago

Allopregnanolone and Pregnanolone Analogues Modi fi ed in the C Ring: Synthesis and Activity

by Barbora Slavíkova, Jordi Bujons, Libor Matyas, Miguel Vidal, Zoila Babot, Zdena Kristofíkova, Cristina Sunol, Alexander Kasal (Academy of Sciences of the Czech Republic, Institut de Química Avançada de Catalunya IQAC-CSIC, Institut d’Investigacions Biomédiques de Barcelona, Prague Psychiatric Centre)

publication · 8 years ago

Computational methods applied to the discovery of stem cell factor ligands

by Stefano Alcaro, Lorenzo Gontrani, Ottaviano Incani, Francesco Ortuso (Università degli Studi “Magna Græcia” di Catanzaro, Consorzio per le Applicazioni di Supercalcolo Per Università e Ricerca (CASPUR))

virtual screening SCF c-kit Molecular dynamics NCI-diversity database Protein–protein interface

publication · 8 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 · 8 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 · 8 years ago

JChem Extensions for KNIME: Building applications from workflows

by Aaron Hart (KNIME)

Partner

presentation · 8 years ago

Discovery in a Box: Integrated Suite of Applications Supporting the Discovery Process

by Yvonne Shimshock (DeltaSoft)

Partner

presentation · 8 years ago

Machine Learning Applications with JChem

by Steven J. Wilkens (Takeda)

presentation · 8 years ago

A Chemical Library Design Tool

by Tim Parrott (Dart Neuroscience)

publication · 8 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 · 8 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 · 8 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 · 8 years ago

mcule.com: Drug Discovery Online

by Márk Sándor (MCULE)

Partner

presentation · 8 years ago

[email protected]

by Jonathan Davies (IDBS)

Partner

presentation · 8 years ago

Molecular scaffold analysis using OCHEM

by Ahmed Abdelaziz (eAdmet)

Partner

presentation · 8 years ago

ChemCart Integration with ChemAxon

by Diana Soto (DeltaSoft)

Partner

webinar · 8 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 · 8 years ago

Prediction of physico-chemical properties during early drug discovery

by Anna Tomin (ChemAxon)

presentation · 8 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 · 8 years ago

Conformation search via cool dynamics

by Ödön Farkas (Eötvös Loránd University)

presentation · 8 years ago

3D visualization for medicinal chemists

by Tímea Polgár, Miklós Szabó (ChemAxon)

webinar · 8 years ago

Prediction of physico-chemical properties during early drug discovery

by Anna Tomin

publication · 9 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 · 9 years ago

CRAIS Applications for drug discovery organizations

by Yoshiko Matsumoto (Patcore)

Partner

presentation · 9 years ago

Discovery in a Box: Integrated Suite of Applications Supporting the Discovery Process

by Yvonne Shimshock (DeltaSoft)

Partner

presentation · 9 years ago

Collaborative ELN and Reg Solutions using ChemAxon Tools

by Jeff Carter (Arxspan)

Partner

presentation · 9 years ago

PharmaMiner - A New Suite of Tools for Pharmacophore Analysis

by Christian Lang (Acelot)

Partner

publication · 9 years ago

Modeling of NMR spectra and signal assignment using real

by Valentin P. Ananikov, Pavel A. Belaykov (Russian Academy of Sciences)

publication · 9 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 · 9 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 · 9 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 · 9 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 · 9 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 · 9 years ago

Ribonuclease-Activated Cancer Prodrug

by Gregory A. Ellis, Nicholas A. McGrath, Michael J. Palte, Ronald T. Raines (University of Wisconsin)

publication · 9 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 · 9 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 · 9 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 · 9 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 · 9 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 · 9 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 · 9 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 · 9 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 · 9 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 · 9 years ago

pK_a based protonation states and microspecies for protein-ligand docking

by Tim ten Brink, Thomas E. Exner (University of Konstanz)

publication · 9 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 · 9 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 · 9 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 · 9 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 · 9 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)

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