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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
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…
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
Screening a Virtual Compound Space 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…
July 2004
Product group:
Discovery toolkit
Compound library annotation Presentation
Key Topics:
Virtual screening
Molecular descriptors
Pharmacophore similarity
Chemical space
Clustering
Scaffold
Maximum Common Substructure
Total diversity
Additional resources
Recent s…
Optimized Virtual Screening 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…
November 2003
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
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
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
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
ChemAxon in 3D 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…
June 2009
Screen Presentation
April 2008
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