ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by Calculator Plugins (logP logD pKa etc...): 415

publication · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 2 years ago

Project Haystack: Universal Access to Corporate Research History

by András Volford, Iván Solt, András Strácz (ChemAxon)

presentation · 2 years ago

ChemAxon and Arxspan

by Jim Martin (Arxspan)

presentation · 2 years ago

ChemAxon Prodcut Portfolio

by Ákos Tarcsay (ChemAxon)

news · 2 years ago

ChemAxon European User Meeting, Budapest, March 20-22, 2018

by Wendy Warr (ChemAxon, Wendy Warr & Associates)

Wendy Warr

news · 2 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 · 2 years ago

ChemAxon US User Meeting, San Francisco, April 10-11, 2017

by Wendy Warr (Wendy Warr & Associates)

meeting report

presentation · 2 years ago

Closing the gap between organic synthesis and bioactive chemical space

by Gergely Makara (ChemPass)

Partner

presentation · 2 years ago

European Lead Factory Web Portal

by Tim Dudgeon (Informatics Matters)

presentation · 2 years ago

An Online Integrated Testing Strategy Development for Skin Sensation Assessment

by Barry Hard (Douglas Connect)

presentation · 2 years ago

Chemicalize Business - Pricing and Security Aspects

by Árpád Figyelmesi (ChemAxon)

webinar · 2 years ago

Chemicalize Webinar - Instant Legal Support for Your Research

by Árpád Figyelmesi (ChemAxon)

webinar · 2 years ago

Chemicalize Webinar - Why Google Isn't Enough for Chemists

by Árpád Figyelmesi (ChemAxon)

webinar · 2 years ago

Chemicalize Webinar - Calculations Property Predictions for All Chemists

by Árpád Figyelmesi (ChemAxon)

presentation · 2 years ago

Arxspan partnering ChemAxon

by James Martin (Arxspan)

Partner

news · 3 years ago

ChemAxon European User Meeting, Budapest, May 9-11, 2017

by Wendy Warr (Wendy Warr & Associates)

meeting report

presentation · 3 years ago

Chemicalize

by Árpád Figyelmesi (ChemAxon)

presentation · 3 years ago

Marvin Live at Vertex Pharmaceuticals Incorporated

by Carlos Faerman (Vertex Pharmaceuticals)

presentation · 3 years ago

Small Molecules in Big Data: Proceed with Caution!

by Tanya Kelley (University of Miami)

news · 3 years ago

ChemAxon European Annual Meeting (UGM), Budapest, May 24-26, 2016

by Wendy Warr (Wendy Warr & Associates)

meeting report

presentation · 4 years ago

Roaming through natural products space with JChem & KNIME

by Jasna Klicic Badoux (Nestlé)

presentation · 4 years ago

Calculations & Predictors in ChemAxon's Discovery Tools

by Dániel Szisz (ChemAxon)

presentation · 4 years ago

DeltaSoft and ChemAxon

by Diana Soto (DeltaSoft)

Partner

publication · 4 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 · 4 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 · 4 years ago

Building a Symbiotic Informatics Platform to Support Drug Discovery

by Matthew Pustelnik (Global Blood Therapeutics)

presentation · 4 years ago

ChemAxon solutions in Japan

by Fumiaki Aruga (Patcore)

presentation · 5 years ago

Calculations and Discovery Tools

by Dániel Szisz (ChemAxon)

presentation · 5 years ago

Mcule: Cloud computing, Instant Quote & Delivery

by Róbert Kiss (MCULE)

Partner

presentation · 5 years ago

ChemAxon and IDBS - A brief history

by Anthony Barnardo (IDBS)

Partner

presentation · 5 years ago

SureChEMBL: An Open Patent Chemistry Resource

by George Papadatos (EMBL-EBI)

presentation · 5 years ago

Towards an expert system for predicting reaction conditions: the Michael reaction case

by Alexandre Varnek (Université de Strasbourg)

presentation · 5 years ago

Increase compound collection value and diversity through collaborations, partnerships, and open-innovation

by Thierry Kogej (AstraZeneca)

presentation · 5 years ago

Development of web-based Chemistry Design Tools at GlaxoSmithKline

by Stephen Pickett (GlaxoSmithKline)

presentation · 5 years ago

Two sides of a migration process

by Gábor Pőcze, András Dancsó (ComCix, Egis Pharmaceuticals)

publication · 5 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 · 5 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 · 5 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 · 5 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 · 5 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 · 5 years ago

Development of the Chemalytics Platform for Drug Discovery

by Gerald Wyckoff (Chemalytics)

news · 5 years ago

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

by Wendy Warr (Wendy Warr & Associates)

meeting report

publication · 6 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 · 6 years ago

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

by Andreas Witte (Schrödinger)

Partner

publication · 6 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 · 6 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 · 6 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 · 6 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 · 6 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 · 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)

publication · 6 years ago

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

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

presentation · 6 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 · 6 years ago

Evolution of the ChemAxon product portfolio

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

publication · 6 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 · 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

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