Library

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

May 9, 2017 - In Press
is used as structure editor in the system. Plexus Design is used for enumeration. A shopping list can be constructed. Marvin Live is customizable and versatile but Fredrik made three sugg…
mikiszabo

Recent Successful Discovery Strategies: a Cheminformatist’s Perspective

May 29, 2013 - Presentation
Pre-clinical drug discovery strategies include target-based and phenotypic screening, natural substance modifications and biologic approaches. To demonstrate how cheminformatics approache…
cluster

Clustering of Small Molecules Based on Similarity Scores From Flexible 3D Alignment

Feb 15, 2013 - Poster
There are several approaches for clustering chemical structures. Among these, the structure-based methods and techniques using classical 2D descriptors (e.g. chemical fingerprints or ECFP…
3dtimi

3D visualization for medicinal chemists

May 28, 2013 - Presentation
A typical medicinal chemist research scenario involves more and more 3D molecular modelling. Current components utilized in visualization and manipulation of experimetal X-ray structures …
vargyas

Chemaxon in 3D

Sep 16, 2009 - Presentation
Conventional ChemAxon technologies focus on bare topological features of molecules and ChemAxon have been recognised as a 2-dimensional company that provides cheminformatics tools. Yet, C…
drama

Drug Discovery Drama

May 20, 2010 - Presentation
Four scientists muddy their paws in early phase drug discovery. Bravely our heroes apply ChemAxon’s discovery tools in their challenge. Will they succeed? Will you? All-star toolkit…
mico

Ligand based virtual screening using Screen3D

May 18, 2011 - Poster
Fully flexible 3D alignment method without the need for sampling the conformational space is presented. This approach offers advantages over methods that rely on multiple conformations. (…
virtualscreen

Virtual screening using active set dependent optimization of dissimilarity metrics

Sep 11, 2003 - Poster
The efficiency of virtual screening in drug discovery greatly depends on three factors: (1) pharmacophore point perception (2) representation of molecular structures with a descriptor, (3…
qsar pic

Clustering Using Flexible 3D Alignment Based Similarity

Nov 8, 2012 - Poster
There are several approaches to cluster chemical structures. Classical 2D descriptor (for example chemical fingerprints or ECFP) and structure based methods are the most widely spread. Co…
oszlop

Virtual Screening Using Fingerprints Part II. Enhanced Search by Optimized Dissimilarity Metrics

Aug 15, 2003 - Poster
A large compound database is explored for structures that bare a similarity to a few given query structures, where the molecular similarity refers to the match of chemical, pharmacologica…
ccdc

Flexible 3D alignment and its application in virtual screening

Aug 30, 2009 - Poster
Tackling the conformational flexibility of molecular structures is an innate challenge in most molecular modeling applications ranging from pharmacophore elucidation to virtual screening.…
10_Tim_Aitken

Evolution of the ChemAxon product portfolio

May 20, 2014 - Presentation
ChemAxon has been developing chemical data management tools, toolkits and applications for 16 years, primarily to the life science industry. Over this time, changes in the industry and te…
screen3d

Flexible alignment in 3D & applications presented at ACS Fall meeting, Boston, 2010

Sep 10, 2010 - Presentation
Fully flexible 3D alignment method without the need for sampling the conformational space is presented. This approach offers advantages over methods that rely on multiple conformations. (…
academyposter

Analysis of the NCI60 drug toxicity patterns using ChemAxon's 3D alignment tool

May 20, 2014 - Poster
The NCI-60 panel is a collection of 60 human cancerous cell lines maintained by the National Cancer Institute. Since 1990 more than 100,000 chemical compounds and natural products have be…
fingerprint

Compound library annotation

May 20, 2005 - Presentation
Key Topics: Virtual screening Molecular descriptors Pharmacophore similarity Chemical space Clustering Scaffold Maximum Common Substructure Total diversity Additional resources Recent s…
Products: Screen, JKlustor
results

Optimized Virtual Screening

Nov 15, 2003 - Presentation
Drug research is often termed as searching for a needle in a haystack. Virtual screening is widely recognized as a valuable tool to effectively reduce the size of the ‘haystack̵…
Aurora

New 6.0 release bits

Jun 26, 2013 - Presentation
This presentation gives an overview of ChemAxon’s 6.0 version highlights. In the first few slides the overview focuses on our new products or projects that has been released within …
screen

Screening a Virtual Compound Space

Jul 2, 2004 - Presentation
From virtual screening to de novo drug design, there is a wide spectrum of tools available for computer aided drug discovery. The methods developed have their strengths as well as their w…
Capture2

Screen3D: A Ligand-based 3D Similarity Search without Conformational Sampling

Oct 29, 2012 - Presentation
A novel virtual screening method, without the need for sampling the conformational space, is introduced in this presentation. Two approaches are included in this method. The first algorit…
Author: ()
Product group: Discovery toolkit
3d

ChemAxon in 3D

Jun 3, 2009 - Presentation
Conventional ChemAxon technologies focus on bare topological features of molecules and ChemAxon has been recognised as a 2-dimensional company that provides cheminformatics tools. Yet, Ch…
appsci

Virtual Libraries and Virtual Screening in Drug Discovery Processes using KNIME

Feb 17, 2011 - Presentation
Based around ChemAxon’s discovery tools we will discuss key aspects of virtual high throughput screening methods including management and characterization of virtual libraries, alte…

Screen GUI sneak peek

May 16, 2013 - Tutorial
Get a sneak peek into the current state of the Disco toolbox prototype development as of May 2013. Conceptual user interaction design for property space visualization, snapshot management…
Author: ()
Product group: Discovery toolkit
3dscreenpic

3D Ligand-based virtual screening techniques of ChemAxon

Apr 29, 2014 - Webinar
Ligand-based virtual screening has become an essential approach of modern-day drug discovery. Its success partly stems from the fact that it does not rely on any knowledge about the 3D st…
Related products: MarvinSketch, MarvinSpace
ddd1312-virtual2

New Approaches to Virtual Screening

Dec 18, 2013 - In Press
Figure 1: Schematic representation of virtual screening approaches within early-phase drug discovery. Virtual screening (VS) aims to reduce the enormous virtual space of chemical compound…
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