Institution: Boehringer Ingelheim


Large and smaller - how to approach a relationship to get the best results

May 20, 2014 - Presentation
Two partners: ChemAxon and Boehringer Ingelheim One goal: Migrating the ISIS platform to ChemAxon tools And 1000 differences The decision to migrate to ChemAxon doesn’t just include…

Replacing Cheshire with Standardizer and Structure Checker at Boehringer Ingelheim

May 20, 2014 - Presentation
Registering compounds in a database from various sources has to pass several steps – and one important step is to check whether the structural representation meets pre-defined internal …

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…

Reaction scheme: Capture, Iterator, and Parser

Sep 28, 2011 - Presentation
Reaction scheme is a common form to illustrate synthesis planning and execution. It will be ideal to capture the information as it is. Yet, a system should be able to iterate the compound…

Chemistry Infrastructure Migration in Global Pharmaceutical Company: Concerns and Reality

Sep 25, 2012 - Presentation
Chemistry infrastructure is a crucial component in pharmaceutical R&D informatics. Because of complexity and interdependency of information systems, to migrate chemistry infrastructu…


May 28, 2013 - Presentation
The keynote speech of the European User Group Meeting is actually a rather informal talk. In 2013 our CEO, Alex Drijver and Oliver Wissdorf, Boehringer Ingelheim will discuss the largest …

Leveraging the value of documents content - Plexus for agile dissemination of text/datamining results

May 24, 2016 - Presentation
Most of the information “produced and consumed” (by the industry) is packed into documents either structured, e.g. as tables, or as free text. This heterogeneity and the constant incr…

Torsion Angle Preference and Energetics of Small-Molecule Ligands Bound to Proteins

Sep 19, 2007 - Publication
Small organic molecules can assume conformations in the protein-bound state that are significantly different from those in solution. We have analyzed the conformations of 21 common torsio…

Bias-Correction of Regression Models: A Case Study on hERG Inhibition

May 12, 2009 - Publication
In the present work we develop a predictive QSAR model for the blockade of the hERG channel. Additionally, this specific end point is used as a test scenario to develop and evaluate sever…

Toward an Improved Clustering of Large Data Sets Using Maximum Common Substructures and Topological Fingerprints

Oct 29, 2008 - Publication
A new clustering algorithm was developed that is able to group large data sets with more than 100,000 molecules according to their chemotypes. The algorithm preclusters a data set using a…

New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations

May 28, 2012 - Publication
The fields of rational drug design and protein engineering benefit from accurate free energy calculations based on molecular dynamics simulations. A thermodynamic integration scheme is of…