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Total posts by Calculator Plugins (logP logD pKa etc...): 410
presentation
·
1 year ago
Project Haystack: Universal Access to Corporate Research History
by
András Volford
,
Iván Solt
,
András Strácz
(
ChemAxon
)
presentation
·
1 year ago
ChemAxon and Arxspan
by
Jim Martin
(
Arxspan
)
presentation
·
1 year ago
ChemAxon Prodcut Portfolio
by
Ákos Tarcsay
(
ChemAxon
)
news
·
1 year ago
ChemAxon European User Meeting, Budapest, March 20-22, 2018
by
Wendy Warr
(
ChemAxon
,
Wendy Warr & Associates
)
Wendy Warr
news
·
1 year 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
·
2 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
·
3 years ago
Roaming through natural products space with JChem & KNIME
by
Jasna Klicic Badoux
(
Nestlé
)
presentation
·
3 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
·
4 years ago
Calculations and Discovery Tools
by
Dániel Szisz
(
ChemAxon
)
presentation
·
4 years ago
Mcule: Cloud computing, Instant Quote & Delivery
by
Róbert Kiss
(
MCULE
)
Partner
presentation
·
4 years ago
ChemAxon and IDBS - A brief history
by
Anthony Barnardo
(
IDBS
)
Partner
presentation
·
4 years ago
SureChEMBL: An Open Patent Chemistry Resource
by
George Papadatos
(
EMBL-EBI
)
presentation
·
4 years ago
Towards an expert system for predicting reaction conditions: the Michael reaction case
by
Alexandre Varnek
(
Université de Strasbourg
)
presentation
·
4 years ago
Increase compound collection value and diversity through collaborations, partnerships, and open-innovation
by
Thierry Kogej
(
AstraZeneca
)
presentation
·
4 years ago
Development of web-based Chemistry Design Tools at GlaxoSmithKline
by
Stephen Pickett
(
GlaxoSmithKline
)
presentation
·
4 years ago
Two sides of a migration process
by
Gábor Pőcze
,
András Dancsó
(
ComCix
,
Egis Pharmaceuticals
)
publication
·
5 years ago
Agonists for the Adenosine A
1
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
·
5 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
·
5 years ago
LiveDesign - Schrodinger's Next Generation platform for Collaborative Drug Design
by
Andreas Witte
(
Schrödinger
)
Partner
publication
·
5 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
·
5 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
·
5 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
·
5 years ago
Discovery of Novel Putative Inhibitors of UDP-GlcNAc 2-Epimerase as Potent Antibacterial Agents
by
Yong Xu
,
Benjamin Brenning
,
Adrianne Clifford
,
David Vollmer
,
Jared Bearss
,
Carissa Jones
,
Virgil McCarthy
,
Chongtie Shi
,
Bradley Wolfe
,
Bhasker Aavula
,
Steve Warner
,
David J. Bearss
,
Michael V. McCullar
,
Raymond Schuch
,
Adam Pelz
(
Astex Pharmaceuticals
,
Inc.
,
The Rockefeller University
,
Avacyn Pharmaceuticals
,
University of Utah
)
2-epimerase inhibitor
antibacterial agent
Gram-positive bacteria
antibiotic-resistant pathogens
stereo- isomers.
publication
·
5 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
·
5 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
)
post
·
5 years ago
Screen3D: A Novel Fully Flexible High-Throughput Shape-Similarity Search Method
by
Adrián Kalászi
,
Gábor Imre
,
Tímea Polgár
,
Dániel Szisz
(
ChemAxon
)
presentation
·
5 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
·
5 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
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
·
6 years ago
Machine Learning Applications with JChem
by
Steven J. Wilkens
(
Takeda
)
presentation
·
6 years ago
A Chemical Library Design Tool
by
Tim Parrott
(
Dart Neuroscience
)
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