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Seminar by Dr. Gunther Stahl

OpenEye Scientific, Cologne (GERMANY)

22 Oct 2018 09:00
22 Oct 2018 10:00
Lecture room 2009, Jülich GRS building (16.15)

Small molecule Drug Design with OpenEye tools – Introduction and Best Practices

In recent years computational techniques in structure- and ligand-based drug design became routine tools in pharmaceutical research. Standard protocols and best practices were established. OpenEye develops software for pharma research for more than 20 years and established itself as provider of extremely robust and fast tools in both fields of structure-based and ligand-based drug design. All our tools are underpinned by core cheminformatics libraries in form of toolkits and can be utilized independently to create new tools and applications. In recent years we started a project to develop a new computational chemistry platform in the cloud (ORION) and this project is close to be opened to the public.
In the presentation we will give an overview of the existing tools including some best practices for ligand-based virtual screening and docking. In addition, we will share an outlook on the new cloud platform that is designed to open the advantages of the cloud (scalability, elasticity) together with built-in fault tolerance also to third party software.