ChemAxon - Software Solutions and Services for Chemistry & Biology

Chloride Channels Drug Action Membrane Biophysics Neurotransmitter Receptors Parasitology Cys-loop Receptor Binding Site Electrophysiology Molecular Docking Site-directed Mutagenesis

publication · 6 years ago

Diprotonation process of meso-tetraphenylporphyrin derivatives designed for Photodynamic Therapy of cancers: From Multivariate Curve Resolution to predictive QSPR modeling

by Benoît Chauvin, Athena Kasselouri, Pierre Chaminade, Rita Quiameso, Ioannis Nicolis, Philippe Maillard, Patrice Prognon (Université Paris Descartes (Paris 5), Université Paris-Sud)

publication · 6 years ago

Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?

by Jerome Wielens, Stephen J. Headey, David I. Rhodes, Roger J. Mulder, Olan Doleza, John J. Deadman, Janet Newman, David K. Chalmers, Michael W. Parker, Thomas S. Peat, Martin J. Scanlon (Monash University, St. Vincent’s Institute, Avexa Pty Ltd, CSIRO Materials, The University of Melbourne)

fragment-based drug design HIV-1 integrase nuclear magnetic resonance surface plasmon resonance X-ray crystallography

publication · 6 years ago

Linear and Nonlinear Support Vector Machine for the Classification of Human 5-HT1A Ligand Functionality

by Peter Wipf, Lirong Wang, Xiang-Qun Xie, Chao Ma (University of Pittsburgh)

publication · 6 years ago

Synthesis and characterization of potent inhibitors of Trypanosoma cruzi dihydrofolate reductase

by Olga Senkovich, Norbert Schormann, Debasish Chattopadhyay, Bidhan Shinkre, Sadanandan E. Velu, Srinivasan Murugesan, Kiera Walker, Bala C. Chenna, Amar Desai (University of Alabama at Birmingham)

publication · 6 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)

presentation · 6 years ago

CyBy2: A modular Rich Client for the chemical and biological Information Management

by Stefan Höck (Zurich University of Applied Sciences)

presentation · 6 years ago

Large and smaller - how to approach a relationship to get the best results

by Edith Richter (Boehringer Ingelheim)

presentation · 6 years ago

Evolution of the ChemAxon product portfolio

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

poster · 6 years ago

Mycobacterium tuberculosis Type-II NADH dehydrogenase (NDH-2) Catalytic Mechanism and Mode of Action of NDH-2 Inhibitors

by Takahiro Yano, Miriam Rahimian, Kawalpreet K. Aneja, Norman Schechter, Charles P. Scott, Harvey Rubin (University of Pennsylvania)

publication · 6 years ago

Quantum Biochemistry Description of the Human Dopamine D3 Receptor in Complex with the Selective Antagonist Eticlopride

by Geancarlo Zanatta, Ito L. Barroso-Neto, Victorio Bambini-Junior, Mellanie F. Dutra, Eveline M. Bezerra, Roner F. da Costa, Ewerton W. S. Caetano, Benildo S. Cavada, Valder N. Freire, Carmem Gottfried (Federal University of Rio Grande do Sul, Federal University of Ceará, Federal Institute of Education)

publication · 6 years ago

Enhanced ranking of PknB Inhibitors using data fusion methods

by Abhik Seal, Perumal Yogeeswari, Dharmaranjan Sriram, OSDD Consortium, David J Wild (Birla Institute of Technology, Indiana University Bloomington)

publication · 6 years ago

New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations

by Bert L. de Groot, Vytautas Gapsys, Daniel Seeliger (Max Planck Institute for Biophysical Chemistry, Boehringer Ingelheim Pharma GmbH)

publication · 6 years ago

MetRxn:A knowledgebase of metabolites and reactions spanning metabolic models and databases

by Akhil Kumar, Patrick F Suthers, Costas D Maranas (Pennsylvania State University)

publication · 6 years ago

Molecular Docking characterizes substrate-binding sites and efflux modulation mechanisms within P-glycoprotein

by Ricardo J Ferreira, Maria José Umbelino Ferreira, Daniel J. V. A. dos Santos (University of Lisbon, University of Porto)

P-glycoprotein docking substrate-binding sites efflux mechanism

publication · 6 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 · 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

tutorial · 6 years ago

Drawing "AURORA" in less than 20 seconds using MarvinSketch 6.1 from ChemAxon

by Aurora Costache (ChemAxon)

tutorial · 6 years ago

Introduction to ChemAxon's Drawing Tool: MarvinSketch 6.0

by Aurora Costache (ChemAxon)

presentation · 6 years ago

CRAIS Transformer - Generates breakthrough ideas for lead optimization

by Yoshiko Matsumoto (Patcore)

Partner

presentation · 6 years ago

Chemically Informed Text Mining

by Susan LeBeau (Linguamatics)

Partner

presentation · 6 years ago

LabWare Overview

by Keith Wipprecht (LabWare)

Partner

presentation · 6 years ago

Consulting Services in Research Informatics

by John McNeil (John McNeil & Co)

Partner

presentation · 6 years ago

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

by Yvonne Shimshock (DeltaSoft)

Partner

publication · 6 years ago

PNA-Peptide Assembly in a 3D DNA Nanocage at Room Temperature

by Justin D. Flory, Sandip Shinde, Su Lin, Yan Liu, Hao Yan, Giovanna Ghirlanda, Petra Fromme (Arizona State University)

publication · 6 years ago

Transition metal mediated synthesis using [11C]CO at low pressure - a simplified method for 11C-carbonylation

by Jonas Eriksson, Johan van den Hoek, Albert D. Windhorst (VU University Medical Center)

publication · 7 years ago

Synthesis ofwater-compatibleimprintedpolymersof in situ produced fructosazineand2,5-deoxyfructosazine

by Jean-Marc Seigneuret, Luigi A. Agrofoglio, Nathaly Henry, Raphael Delepee (Université d'Orléans, Alban Muller International)

publication · 7 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, Alán Aspuru-Guzik (Harvard University, Universidad Nacional Autónoma de México)

publication · 7 years ago

Virtual and Biophysical Screening Targeting the γ- Tubulin Complex - A New Target for the Inhibition of Microtubule Nucleation

by Olivier Cala, Marie-Helene Remy, Valerie Guillet, Andreas Merdes, Lionel Mourey, Alain Milon, Georges Czaplicki (Universite de Toulouse)

presentation · 7 years ago

DeltaSoft/ChemAxon Tools Empowering Screening, Lead Compound Discovery, SAR optimization for GPCR Targets in the RTI Drug Discovery Center

by Danni Harris (RTI International)

presentation · 7 years ago

Recent Improvements in Marvin 6.0 Version: Reaction Atom Mapping and its Application to Reaction Validation in Pharmaceutical ELNs

by Roger Sayle, Daniel M. Lowe (NextMove Software)

presentation · 7 years ago

Classic and New Flavors in Marvin

by Eufrozina Hoffmann (ChemAxon)

publication · 7 years ago

A biomimetic Protein G affinity adsorbent: an Ugi ligand for immunoglobulins and Fab fragments based on the third IgG-binding domain of Protein G

by Graziella El Khoury, Christopher R. Lowe (University of Cambridge)

publication · 7 years ago

Paramagnetic Nuclear Magnetic Resonance Relaxation and Molecular Mechanics Studies of the Chloroperoxidase-Indole Complex: Insights into the Mechanism of Chloroperoxidase- Catalyzed Regioselective Oxidation of Indole

by Rui Zhang, Qinghao He, David Chatfield, Xiaotang Wang (Florida International University)

publication · 7 years ago

Separation of Amino Acid 2,4-Dinitrophenyl-5-L-Valine Amide Diastereomeric Derivatives with High-Performance Planar Chromatography and Pressurized Planar Electrochromatography

by Beata Polak, Karolina Balasa, Tadeusz H. Dzido (Medical University of Lublin)

publication · 7 years ago

Synthesis of New Quinolinequinone Derivatives and Preliminary Exploration of their Cytotoxic Properties

by Charles M. Keyari, Alison K. Kearns, Nathan S. Duncan, Emily A. Eickholt, Geoffrey Abbott, Howard D. Beall, Philippe Diaz (University of Montana)

presentation · 7 years ago

Drugs inhibiting slow delayed rectifying potassium current (IKs) - literature data analysis and predictive model development

by Sebastian Polak, Aleksander Mendyk, Barbara Wiśniowska, Anna Glinka, Kamil Fijorek (Jagiellonian University)

presentation · 7 years ago

New 6.0 release bits

by Aurora Costache (ChemAxon)

poster · 7 years ago

Chemical library design: Conception and development of a web-based application

by Bernd Rupp, Martyna Pawletta, Raed Al-Yamori, Michael Lisurek, Ronald Kühne (Leibniz-Institut für Molekulare Pharmakologie (FMP))

presentation · 7 years ago

What does D360 do? What makes it unique?

by Andrew Daniel (Tripos)

Partner

presentation · 7 years ago

Sysment: ELN and Consultancy

by Zsolt Skribanek (Sysment)

Partner

presentation · 7 years ago

Live Design: The Next Generation Drug Design Platform

by Andreas Witte (Schrödinger)

Partner

presentation · 7 years ago

ChemAxon@IDBS

by Jonathan Davies (IDBS)

Partner

presentation · 7 years ago

ChemCart Integration with ChemAxon

by Diana Soto (DeltaSoft)

Partner

presentation · 7 years ago

Sequence or structure - "You say tomaytoe, I say tomahto"

by Jan Holst Jensen (Biochemfusion)

Partner

presentation · 7 years ago

ELN CHEMLAB - New ELN WEB2.0 from AgiLab

by Renaud Acker (AgiLab)

Partner

publication · 7 years ago

Integration of Ligand- and Target-Based Virtual Screening for the Discovery of Cruzain Inhibitors

by Carlos Alberto Montanari, Helton José Wiggers, Juliana Cheleski, Josmar R. Rocha (Universidade Federal de Sao Carlos, Universidade de São Paulo)

publication · 7 years ago

Novel insights for dihydroorotate dehydrogenase class 1A inhibitors discovery.

by da Silva AB, Carlos Alberto Montanari, Helton José Wiggers, Juliana Cheleski, Josmar R. Rocha, Matheus P. Pinheiro, Maria Cristina Nonato (Universidade de São Paulo)

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