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Drug Discovery in the sandbox 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…
September 2010
Product group:
Discovery toolkit
The New JKlustor Suite Presentation
JKlustor, ChemAxon’s first package providing capabilities beyond core cheminformatics has been intensively developed in the past few years. Diverse problems ranging form the crude …
September 2009
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
Clustering made human Presentation
Clustering chemical structures alleviates the tedious task of browsing a large set of compounds by grouping individual structures into generic categories. ChemAxon’s JKlustor produc…
The New JKlustor Suite Presentation
JKlustor, ChemAxon’s first package providing capabilities beyond the core cheminformatics, offers versatile clustering techniques. Diverse problems ranging form crude clustering of …
June 2009
Product group:
Discovery toolkit
What's new in JKlustor, LibMCS Presentation
his workshop discusses the novel clustering technique, the maximum common substructure (MCS) based hierarchical clustering available in the JKlustor tool.
The concept of the MCS and its …
June 2006
Product group:
Discovery toolkit
Improved Virtual Screening Strategies and Enrichment of Focused Libraries in Active Compounds Using Target-Oriented Databases Presentation
Aureus Pharma has constituted and maintains a unique and comprehensive database regrouping all the data already published on GPCR and Ion channel medicinal chemistry and pharmacology. Che…
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…
'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…
JKlustor Presentation
March 2010
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…
Maximum Common Substructure Presentation
Preliminary topics
1. Theory
- MCS, MCES, MOS, complexity
- approaches to find MCS
- ChemAxon’s approach, comparison
2. MCS based clustering
- why
- problems
- how, speed issues, …
June 2006
JKlustor - latest with library MCS Presentation
Recent advances in maximum common substructure (MCS) based clustering is overviewed in this presentation. Special attention is paid to the accomplishment of the development roadmap presen…
June 2007
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