title: Computer-aided drug design at Boehringer Ingelheim.
abstract: Computer-Aided Drug Design (CADD) is an integral part of the drug discovery endeavor at Boehringer Ingelheim (BI). CADD contributes to the evaluation of new therapeutic concepts, identifies small molecule starting points for drug discovery, and develops strategies for optimizing hit and lead compounds. The CADD scientists at BI benefit from the global use and development of both software platforms and computational services. A number of computational techniques developed in-house have significantly changed the way early drug discovery is carried out at BI. In particular, virtual screening in vast chemical spaces, which can be accessed by combinatorial chemistry, has added a new option for the identification of hits in many projects. Recently, a new framework has been implemented allowing fast, interactive predictions of relevant on and off target endpoints and other optimization parameters. In addition to the introduction of this new framework at BI, CADD has been focusing on the enablement of medicinal chemists to independently perform an increasing amount of molecular modeling and design work. This is made possible through the deployment of MOE as a global modeling platform, allowing computational and medicinal chemists to freely share ideas and modeling results. Furthermore, a central communication layer called the computational chemistry framework provides broad access to predictive models and other computational services.
authors.affiliation: Department of Small Molecule Discovery Research, Boehringer Ingelheim Pharmaceuticals, 900 Ridgebury Road, Ridgefield, CT, 06877-0368, USA. ingo.mugge@boehringer-ingelheim.com.
authors.forename: Ingo
authors.identifier: 0000-0003-3294-1852
authors.initials: I
authors.lastname: Muegge
authors.affiliation: Department of Medicinal Chemistry, Boehringer Ingelheim RCV GmbH & Co KG, 1121, Vienna, Austria. andreas.bergner@boehringer-ingelheim.com.
authors.forename: Andreas
authors.initials: A
authors.lastname: Bergner
authors.affiliation: Department of Lead Identification and Optimization Support, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397, Biberach, Germany. jan.kriegl@boehringer-ingelheim.com.
authors.forename: Jan M
authors.initials: JM
authors.lastname: Kriegl
mesh_terms: D002626:Chemistry, Pharmaceutical; D019295:Computational Biology; D017076:Computer-Aided Design; D015195:Drug Design; D055808:Drug Discovery; D004345:Drug Industry / Q000379:methods*; D006801:Humans; D008958:Models, Molecular; D012984:Software
keywords: Chemoinformatics; Computational chemistry; Molecular modeling; Predictive modeling; Virtual screening