Tuning hERG Out: Antitarget QSAR Models for Drug Development

Feb 11, 2014 - Publication
Several non-cardiovascular drugs have been withdrawn from the market due to their inhibition of hERG K+ channels that can potentially lead to severe heart arrhythmia and death. As hERG sa…

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…

SAR Analyzer - intuitive access to SAR information

May 18, 2011 - 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…

Rapid virtual screening of potential PDE 4/5 inhibitors combining 2D/3D similarity search (IJC/Screen), Biological evaluation

May 23, 2012 - Presentation
2D fingerprint-based similarity search is certainly the fastest and most robust ligand-based approach to select focused libraries from multi-million compound repositories based on the str…
Product group: Discovery toolkit

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 …

Machine Learning Applications with JChem

Sep 25, 2013 - Presentation
We present a method for automating the identification and optimization of predictive models in the drug discovery arena. This technique selects appropriate fingerprints and learning metho…

Target-Focused libraries: Rapid selection of potential PDE inhibitors from multi-million compounds’ repositories

May 20, 2010 - 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…

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. (…
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…

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…

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.…

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…

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…
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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…

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. (…

Contribution of 2D,3D structural features of drug molecules in the prediction of Drug Profile Matching

May 23, 2012 - Presentation
We recently introduced Drug Profile Matching (DPM), a novel affinity fingerprinting method capable of predicting the complete effect profiles of small molecules based on their interaction…

Dealing with 'exotic' similarity metrics - live on the Web

May 29, 2013 - Presentation
The latest developments of our ChemAxon-powered similarity-driven virtual screening servers included implementation of both classical and ‘exotic’ similarity search metrics, n…

Screen3D: a new high-throughput flexible alignment method

Sep 28, 2011 - 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…