Library

Efficient Heuristics for Maximum Common Substructure Search

Apr 11, 2015 - Publication
Maximum common substructure search is a computationally hard optimization problem with diverse applications in the field of cheminformatics, including similarity search, lead optimization…

The CARLSBAD Database: A Confederated Database of Chemical Bioactivities

May 21, 2013 - Publication
Many bioactivity databases offer information regarding the biological activity of small molecules on protein targets. Information in these databases is often hard to resolve with certaint…
raja

Cloudy with a touch of Cheminformatics

Sep 26, 2012 - Presentation
Remote hosting (a.k.a. cloud computing) has become a popular topic in recent years with many vendors providing such cloud based services. The cloud enables the use of massive, on demand …
dennis

Assisted Data Exploration in Chemical Biology

Sep 26, 2012 - Presentation
There are a number of chemical spread-sheeting tools available to medicinal chemists which provide a “2D” view of a particular discovery campaign.  Though many of these provi…
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…

Structural Enrichment of HTS Compounds from Available Commercial Libraries

Jan 19, 2012 - Publication
Compounds from 36 commercial supplier libraries and the NCI open database were analysed to address the bias in structural features for the selection of small molecules for high-throughput…
jklustor

The New JKlustor Suite

Sep 16, 2009 - 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 …
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…
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…
jlust

Structure Based Clustering of NCI's Anti-HIV Library

Jul 5, 2001 - Poster
To support clustering, new software called JKlustor has been developed as an add-on module for ChemAxon’s chemical database handling system, JChem. The application can generate 2D h…
mcs

Maximum Common Substructure Based Hierarchical Clustering

Aug 8, 2008 - Poster
Clustering chemical structures is a widely used method in various phases of the drug discovery process. Possible applications range from clustering virtual hit sets consisting of 1000’s…
Authors: , et al ()
Product group: Discovery toolkit
olegursu

'Natural' Clustering: An approximate MCES algorithm used on WOMBAT

Sep 16, 2009 - 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…
micooo

Drug Discovery in the sandbox

Sep 15, 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…
mcs

The Next Generation of Maximum Common Substructure Search at ChemAxon

May 29, 2013 - Presentation
Finding the maximum common substructure (MCS) among molecules has many applications in the field of cheminformatics. It can be used in automated reaction mapping and molecule alignment, a…
lib

Maximum Common Substructure Based Hierarchical Clustering

Jun 5, 2008 - Poster
Clustering chemical structures is a widely used method in various phases of the drug discovery process. Possible applications range from clustering virtual hit sets consisting of 1000’s…
jklustor

Maximum Common Substructure Based Hierarchical Clustering

Sep 14, 2006 - Poster
Clustering chemical structures is a widely used method in various phases of the drug discovery process. Possible applications range from clustering virtual hit sets consisting of 1000’s…
oleg ursu

Chemical Mixture Fingerprints and Applications

Sep 25, 2013 - Presentation
Chemical mixtures have important applications in pharmaceutical, cosmetics, flavor and other industries. Composition and stoichiometry of a mixture are required to have complete and corre…
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