Library
Filter by
product groups,
products:
SAR Analyzer - intuitive access to SAR information Presentation
In an endeavor to create an interactive SAR analysis platform at Roche, we aim at providing a portfolio of data analysis techniques that facilitate the navigation of complex data landscap…
May 2011
Screen3D: a new high-throughput flexible alignment method Presentation
Among ligand-based virtual screening methods shape-based, ligand-centric approaches have shown promise in pharmaceutical drug design. Numerous comparisons of similarity methods were condu…
September 2011
Product group:
Discovery toolkit
Target-Focused libraries: Rapid selection of potential PDE inhibitors from multi-million compounds’ repositories Presentation
Reference Space was defined by collecting known PDE inhibitors (“seeds”) from available literature and databases, and its property space was determined by applying the Lipinsk…
May 2010
Drug Discovery Drama 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…
May 2010
Toward the Discovery of Functional Transthyretin Amyloid Inhibitors: Application of Virtual Screening Methods Publication
Inhibition of amyloid fibril formation by stabilization of the native form of the protein transthyretin (TTR) is a viable approach for the treatment of familial amyloid polyneuropathy tha…
September 2010
Virtual Libraries and Virtual Screening in Drug Discovery Processes using KNIME 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…
Chemaxon in 3D 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…
September 2009
Fuzzy tricentric pharmacophore fingerprints. 1. Topological fuzzy pharmacophore triplets and adapted molecular similarity scoring schemes Publication
This paper introduces a novel molecular description – topological (2D) fuzzy pharmacophore triplets, 2D-FPT – using the number of interposed bonds as the measure of separation…
October 2006
Product group:
Discovery toolkit
VS Explorer - analysing large scale docking experiments Presentation
Virtual screening and high-throughput screening are two major components of lead discovery within the pharmaceutical industry. There is an ongoing effort to deploy massive in silico scree…
May 2005
Product group:
Discovery toolkit
HSP90 Ligands Chemical Diversity of Known Molecules and Discovery of New Potential Hits by Virtual Screening Presentation
Hsp90 has emerged as a promising target for new cancer therapeutics, with the perspective of simultaneous disruption of a large range of oncogenic pathways. HSP 90 Inhibitors could result…
May 2008
Ligand based virtual screening using Screen3D 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. (…
May 2011
Finding Key Members in Compound Libraries by Analyzing Networks of Molecules Assembled by Structural Similarity Publication
Characterization of chemical libraries is an essential task in everyday chemoinformatics practice. This study describes some potential uses of network visualization and analysis methods t…
October 2009
Comparison of Ligand- and Structure-Based Virtual Screening on the DUD Data Set Publication
Several in-house developed descriptors and our in-house docking tool ActDock were compared with virtual screening on the data set of useful decoys (DUD). The results were compared with th…
January 2009
Product group:
Discovery toolkit
Flexible alignment in 3D & applications presented at ACS Fall meeting, Boston, 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. (…
September 2010
Product group:
Discovery toolkit
Flexible 3D alignment and its application in virtual screening Poster
Tackling the conformational flexibility of molecular structures is an innate challenge in most molecular modeling applications ranging from pharmacophore elucidation to virtual screening.…
August 2009
Virtual screening using active set dependent optimization of dissimilarity metrics 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…
September 2003
Product group:
Discovery toolkit
Virtual Screening Using Fingerprints Part II. Enhanced Search by Optimized Dissimilarity Metrics 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…
August 2003
Product group:
Discovery toolkit
'Natural' Clustering: An approximate MCES algorithm used on WOMBAT Presentation
We describe a clustering procedure for chemical compounds, which can rapidly be deployed on large compound libraries. The procedure creates initial cluster seeds starting from fingerprint…
Mapping Human Metabolic Pathways in the Small Molecule Chemical Space Publication
The work presented here is a study of human metabolic pathways, as projected in the chemical space of the small molecules they comprise, and it is composed of three parts: a) a study of t…
October 2009
Product group:
Discovery toolkit
Clustering Files of Chemical Structures Using the Székely-Rizzo Generalisation of Ward’s Method Publication
Ward’s method is extensively used for clustering chemical structures represented by 2D fingerprints. This paper compares Ward clusterings of 14 datasets (containing between 278 and …
| 1 | 2 |