Chemical Weapons

Apr 1, 2014 - Publication
One of the most important business management challenges for chemistry departments in the global life sciences industry is dealing with controlled substance compliance. Controlled substan…

Algorithms, Evolution and Network-Based Approaches in Molecular Discovery

May 20, 2015 - Presentation
Drug research generates huge quantities of data around targets, compounds and their effects. Network modelling can be used to describe such relationships with the aim to couple our unders…

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…

Chemistry-enriched patent curation - automatized chemical and semantic analysis and elaboration of large patent sets

May 20, 2015 - Presentation
Currently, analysis of large patent sets is a tedious and cumbersome work. In order to improve and speed up this process we developed a patent curation-workflow, in which relevant chemica…

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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Product group: IT platform toolkit

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…

Drug Profile Matching - Drug Discovery by Polypharmacology-based Interaction Profiling

May 20, 2015 - Presentation
Most drugs exert their effects via multi-target interactions, as hypothesized by polypharmacology. Here we introduce Drug Profile Matching (DPM) which is able to relate complex drug-prote…
Product group: IT platform toolkit

Development of web-based Chemistry Design Tools at GlaxoSmithKline

May 20, 2015 - Presentation
At GSK we have a long history of putting design & analysis tools into the hands of medicinal chemists. However, for a variety of reasons, we have found ourselves with a proliferation…

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…
Product group: IT platform toolkit

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…

Theoretical insight into the antioxidant properties of melatonin and derivatives

Aug 28, 2014 - Publication
Density functional theory calculations on melatonin, metabolites and synthetic derivatives thereof, and a range of other biological antioxidant molecules are presented, with a view to und…

SureChEMBL: An Open Patent Chemistry Resource

May 20, 2015 - Presentation
SureChEMBL is a new resource provided by the European Bioinformatics Institute (EMBL-EBI) that annotates, extracts and indexes chemistry from full text patent documents by means of contin…
chemical patent

Chemical Patent Curation and Management - new tools and capabilities

May 20, 2015 - Poster
Understanding the competitors’ patent portfolios and protecting their own IP are key questions for all life science research companies.