Library
Tuning hERG Out: Antitarget QSAR Models for Drug Development
Feb 11, 2014 - PublicationSeveral non-cardiovascular drugs have been withdrawn from the market due to their inhibition of hERG K+ channels that can potentially lead to severe heart arrhythmia and death.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…
ChemAxon European User Meeting, Budapest, May 9-11, 2017
May 9, 2017 - In Pressis used as structure editor in the system. Plexus Design is used for enumeration. A shopping list can be constructed.
Marvin Live is customizable and versatile but Fredrik made three sugg…
Assisted Data Exploration in Chemical Biology
Sep 26, 2012 - PresentationThere 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…
Target-Focused libraries: Rapid selection of potential PDE inhibitors from multi-million compounds’ repositories
May 20, 2010 - PresentationReference Space was defined by collecting known PDE inhibitors (“seeds”) from available literature and databases, and its property space was determined by applying the Lipinsk…
Cloudy with a touch of Cheminformatics
Sep 26, 2012 - PresentationRemote 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 …
Rapid virtual screening of potential PDE 4/5 inhibitors combining 2D/3D similarity search (IJC/Screen), Biological evaluation
May 23, 2012 - Presentation2D 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…
Machine Learning Applications with JChem
Sep 25, 2013 - PresentationWe 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…
SAR Analyzer - intuitive access to SAR information
May 18, 2011 - PresentationIn 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…
Clustering of Small Molecules Based on Similarity Scores From Flexible 3D Alignment
May 28, 2013 - PosterThere 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…
Virtual screening using active set dependent optimization of dissimilarity metrics
Sep 11, 2003 - PosterThe 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…
Evolution of the ChemAxon product portfolio
May 20, 2014 - PresentationChemAxon has been developing chemical data management tools, toolkits and applications for 16 years, primarily to the life science industry. Over this time, changes in the industry and te…
Ligand based virtual screening using Screen3D
May 18, 2011 - PosterFully 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. (…
Screen3D: a new high-throughput flexible alignment method
Sep 28, 2011 - PresentationAmong ligand-based virtual screening methods shape-based, ligand-centric approaches have shown promise in pharmaceutical drug design. Numerous comparisons of similarity methods were condu…
The ScreenDB Virtual Screening Platform - Latest News
May 23, 2012 - PresentationA radical restructuration of our ChemAxon-powered virtual screening web server is ongoing: adoption of new standardization rules, inclusion of various ISIDA property-labeled (thus implici…
Dealing with 'exotic' similarity metrics - live on the Web
May 29, 2013 - PresentationThe latest developments of our ChemAxon-powered similarity-driven virtual screening servers included implementation of both classical and ‘exotic’ similarity search metrics, n…
Chemical Mixture Fingerprints and Applications
Sep 25, 2013 - PresentationChemical mixtures have important applications in pharmaceutical, cosmetics, flavor and other industries. Composition and stoichiometry of a mixture are required to have complete and corre…
3D visualization for medicinal chemists
May 28, 2013 - PresentationA typical medicinal chemist research scenario involves more and more 3D molecular modelling. Current components utilized in visualization and manipulation of experimetal X-ray structures …
Virtual Screening Using Fingerprints Part II. Enhanced Search by Optimized Dissimilarity Metrics
Aug 15, 2003 - PosterA 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…
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