qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps
The Role of Bridging Water and Hydrogen Bonding as Key Determinants of Noncovalent Protein-Carbohydrate Recognition
Rationalizing Non-covalent Interactions with Density Functional Theory
NOV 8, 2018
Rationalizing Non-covalent Interactions with Density Functional Theory
Speaker
Dr. Stephan Ehrlich
Senior Application Scientist, Schrödinger
In Silico Driven Drug Discovery of a Zwitterionic Integrin αvβ6 Development Candidate for Fibrosis

NOV 8, 2023
In Silico Driven Drug Discovery of a Zwitterionic Integrin αvβ6 Development Candidate for Fibrosis
Speaker
Bryce A. Harrison
Director, Morphic Therapeutic
Abstract
Bryce A. Harrison is a medicinal chemist and project leader with 18 years of experience in the biotech sector, including his current role as Director in the chemistry group at Morphic Therapeutic. During this conversation, he will share how his team investigated a series of zwitterionic alpha amino acid αvβ6 inhibitors in a structurally enabled program using a variety of in silico techniques combined with traditional medicinal chemistry approaches – which led to the discovery of MORF-627, a highly potent and selective αvβ6 inhibitor development candidate.
Highlights
- Discover how in silico techniques combined with traditional medicinal chemistry approaches are applied in a structure-based drug discovery program
- See how the team overcame challenges of obtaining sufficient permeability for oral bioavailability and sufficient potency and selectivity over related targets using molecular modeling methods
- Learn how QM-based pKa prediction and Free Energy Perturbation (FEP+) were used to prioritize compounds and drive programs forward efficiently
- Ask questions to gain further insight from the speaker to apply to your work
An Overview of Covalent Docking and FEP, using the Example of Cathepsin Binders Inhibitors

NOV 7, 2018
An Overview of Covalent Docking and FEP, using the Example of Cathepsin Binders Inhibitors
Thomas Steinbrecher
Principal Scientist
Key highlights:
- Covalent Ligands in Drug Design: Things Modelers should be thinking about
- Setting up a covalent docking job
- Using the FEP Covalent Docking panel
- Results and analysis