Library

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…
day02_snapshot_Stephen_Picket

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…

Single molecule design with others is a hassle? Think again

Nov 11, 2015 - Webinar
Research and development becomes more and more decentralized in all chemistry related fields and so do meetings that are essential for sharing and developing ideas. In the case of single …
day02_snapshot_Thierry_Kogej_02

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
day01_snapshot_Richard_Bolton_02

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…
day02_snapshot_Zoltan_Simon_02

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
day02_snapshot_Jens_Francke_03

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…
Author: ()
Product group: IT platform toolkit

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Several non-cardiovascular drugs have been withdrawn from the market due to their inhibition of hERG K+ channels that can potentially lead to severe heart arrhythmia and death.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…
day02_snapshot_Matthias_Negri

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…

Integrated approaches in ChemAxon’s chemical text mining solution

Nov 12, 2015 - Webinar
Have you ever thought of finding chemical information in non-relational data sources, such as patents, journal articles, internal reports? We introduce ChemAxon’s chemical text mining s…
day02_snapshot_Mike_Bodkin_02

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…

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…
day01_snapshot_Anna_Pelliccioli_01

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…
day02_snapshot_Andras_Dancso_02

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…

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…
DAY_02_02A

ChemAxon chemistry platform at IDBS

Sep 30, 2015 - Presentation
At IDBS, we set out to design our next-generation, Cloud-ready versions of ActivityBase and E-WorkBook by re-examining all aspects of our existing platform. Although we have long maintain…
day02_snapshot_Alexandre_Varnek_01

Towards an expert system for predicting reaction conditions: the Michael reaction case

May 20, 2015 - Presentation
A generic chemical transformation may often be achieved under various synthetic conditions. However, for any specific reagents, only one or a few amongst the reported synthetic protocols …
1234567>