ChemAxon tools at Gedeon Richter

May 2016 Author: ()

Headquartered in Hungary, Gedeon Richter Plc. (GR) is an innovation-driven specialty pharmaceutical company. Vertically integrated, the company is engaged in pharmaceutical manufacturing, research and development, sales and marketing. The Company has around 11000 employees worldwide, more than 500 of whom work in R&D. The original research portfolio of GR focuses on central nervous system diseases.

Parallel with the fascinating worldwide development of cheminformatics tools, in the last 20 years GR placed effort into building up a modern in-house cheminformatics system facilitating the research projects. This system includes a proprietary compound library, effective molecular modeling software tools, physchem prediction and database packages, and lately solutions for handling large datasets.

The aim of this presentation is to show how ChemAxon tools have been built up within the cheminformatics system used at GR. After this, our recent experiences on the installation and usage of a new ChemAxon software package, Marvin Live, are presented in some detail. Marvin Live was accepted for testing and was found to be a great platform for facile idea sharing in a collaborative research project between chemists working at different locations (GR and Orion Pharma). Finally, a case study is presented where JChem tools are used within Instant JChem and from command line. This study focuses on an everyday question in the early phase of pharmaceutical research projects: how to prepare and filter a vendor database using public data from multiple vendors in order to choose a set of diverse molecules as a starting point in drug development.