ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by Calculator Plugins (logP logD pKa etc...): 423

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 · 3 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 · 3 years ago

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

by Wendy Warr (Wendy Warr & Associates)

meeting report

presentation · 3 years ago

Closing the gap between organic synthesis and bioactive chemical space

by Gergely Makara (ChemPass)

Partner

presentation · 3 years ago

European Lead Factory Web Portal

by Tim Dudgeon (Informatics Matters)

presentation · 3 years ago

An Online Integrated Testing Strategy Development for Skin Sensation Assessment

by Barry Hard (Douglas Connect)

presentation · 3 years ago

Chemicalize Business - Pricing and Security Aspects

by Árpád Figyelmesi (ChemAxon)

webinar · 3 years ago

Chemicalize Webinar - Instant Legal Support for Your Research

by Árpád Figyelmesi (ChemAxon)

webinar · 3 years ago

Chemicalize Webinar - Why Google Isn't Enough for Chemists

by Árpád Figyelmesi (ChemAxon)

webinar · 3 years ago

Chemicalize Webinar - Calculations Property Predictions for All Chemists

by Árpád Figyelmesi (ChemAxon)

presentation · 3 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 · 5 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 · 6 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 · 6 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 · 6 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)

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.

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