Moving from molecular visualization to simulation: The impact of computer-augmented molecular design

The job of drug hunters is becoming increasingly difficult as previously considered undruggable targets are becoming the norm. Advances in molecular modeling and machine learning are changing the way chemists and biologists approach their drug discovery challenges – in modalities ranging from small molecules to biologics, and from hit discovery through lead optimization.

In this webinar, scientists from Schrödinger will present an overview of our latest technology advances. We will discuss solutions for target enablement, hit discovery, lead optimization, and protein engineering which employ state-of-the-art physics-based methods, machine learning capabilities, and advanced visualization tools. We will show you how these solutions are accessed through Schrödinger’s computational platform using intuitive guided workflows – enabling you to use your expertise and creativity to generate and test new ideas.

Webinar Highlights

Structure Enablement

• Binding site and structure analysis
• Binding pose validation

Virtual Screening

• Ligand- and structure-based screening solutions
• Active learning-guided docking approaches for ultra-large libraries

Hit-to-Lead and Lead Optimization

• Prediction of protein-ligand affinity
• Enumeration of broad chemical space

Biologics

• Antibody design
• Affinity maturation
• Liability identification

Who Should Attend?

• Biologists and chemists working on the discovery of both small and large molecules (proteins, antibodies and enzymes)
• PyMOL users