Computer-aided drug design at Boehringer Ingelheim

Area of Science:

• Computational chemistry and drug discovery

Background:

• Computer-Aided Drug Design (CADD) is crucial for evaluating therapeutic concepts and optimizing drug candidates.
• Boehringer Ingelheim (BI) leverages global software platforms and computational services for CADD.
• In-house computational techniques have transformed early drug discovery processes at BI.

Purpose of the Study:

• To highlight the advancements and integration of CADD at Boehringer Ingelheim.
• To showcase new computational frameworks and their impact on drug discovery.
• To emphasize the enablement of medicinal chemists in molecular modeling and design.

Main Methods:

• Virtual screening across vast chemical spaces.
• Implementation of a new framework for rapid, interactive predictions of endpoints and optimization parameters.
• Deployment of MOE as a global molecular modeling platform.

Main Results:

• Identification of small molecule starting points and optimization strategies.
• Enhanced capabilities for predicting on and off-target endpoints.
• Increased accessibility to predictive models and computational services through a central framework.

Conclusions:

• CADD significantly contributes to the drug discovery pipeline at BI.
• New computational tools and platforms enhance efficiency and collaboration.
• Empowering medicinal chemists with modeling capabilities accelerates the design process.