Library

Challenges in Updating an Enterprise Environment: Progress Toward Updating the ChemAxon Tools at GlaxoSmithKline

Sep 15, 2016 - Presentation
ChemAxon has been a strategic partner with GSK for many years now and has allowed for GSK to envision a comprehensive Chemistry Desktop that works seamlessly from molecule design to all t…

Fast similarity searching – making the virtual real

May 24, 2016 - Presentation
Similarity searching is a key component of many chemoinformatic processes including compound collection design, compound clustering and lead hopping. We have command-line tools for bespok…

Merck Virtual Library (MVL): Deployment, Application and Future Enhancement

Sep 14, 2016 - Presentation
An update of MVL will be given with some observations obtained from its one-year long cloud deployment in terms of performance, robustness, cost, and admin effort required. An overview of…

Implementing an Integrated Compound Registration System in the Cloud

Sep 14, 2016 - Presentation
Compound Registration is a crucial component of small molecule research application platforms. The system needs to follow complex workflows in order to validate and standardize chemical s…

Chemical search and database technologies

May 24, 2016 - Presentation
ChemAxon’s search and database technology includes our JChem Base tool and two cartridges: One running on Oracle, the other one on PostgreSQL. We usually refer to these products as …

Compound Registration and Plexus Inventory

Sep 14, 2016 - Presentation
ChemAxon’s Compound Registration is a system built on a set of web services, aiding users to register molecular structures into a compound database. The registration process spots uniqu…

Small Molecules in Big Data: Proceed with Caution!

Sep 14, 2016 - Presentation
The Schürer research group at The University of Miami is one of three sites for the Big Data to Knowledge (BD2K) Data Coordination Integration Center (DCIC) of the Library of Integrated …

Biomolecule Toolkit

May 24, 2016 - Presentation
ChemAxon’s Biomolecule Toolkit is a webservice-based toolkit to bridge the gap between biology and chemistry for complex biomolecular entities. It provides unambiguous representation at…

ChemAxon's MadFast Search

May 24, 2016 - Presentation
MadFast is an ongoing development effort to provide useful tools for similarity based search, overlap analysis and clustering. I would like to give a short introduction on the current sta…

Biomolecules at ChemAxon

Sep 14, 2016 - Presentation
ChemAxon’s Biomolecule Toolkit – now extended with an editor, called BioEddie – is a webservice-based toolkit to bridge the gap between biology and chemistry for complex biomole…

Compound Registration & Plexus Inventory

May 24, 2016 - Presentation
ChemAxon’s Compound Registration is a system built on a set of web services, aiding users to register molecular structures into a compound database. The registration process spots uniqu…

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…
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Increase compound collection value and diversity through collaborations, partnerships, and open-innovation

May 20, 2015 - Presentation
Pharmaceutical R&D is facing increasing pressure such as rising operational costs, depleted pipelines and patent expiries. In this environment, it is crucial to improve R&D pro…
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What else can you do with the Markush cartridge? Tracking chemical series for project teams

May 19, 2015 - Presentation
We have developed a new application that allows scientist to store and search generic scaffold structures. This was possible thanks to the Markush extension for the ChemAxon JChem Cartrid…
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Usage of JChem for SharePoint in a global enterprise context

May 20, 2015 - Presentation
The introduction of SharePoint has changed the working environment at Bayer significantly. The exchange of documents, data and information between colleagues has moved from local solution…
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Two sides of a migration process

May 20, 2015 - Presentation
Egis Pharmaceuticals PLC, Budapest, Hungary, developed a chemical database for 20 years based on at first MDL’s ChemBase then later ISIS/Base. The database included both chemical an…
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Consistent Stereochemical search at GlaxoSmithKline

May 19, 2015 - Presentation
GlaxoSmithKline (GSK) has recently upgraded its ChemAxon small molecule registration system to allow end-users the ability to mark-up and register molecules with complex atom based stereo…
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