Accelerating Cryptic Pocket Discovery Using AlphaFold and Markov State Modeling

Explore a 32-minute conference talk on accelerating cryptic pocket discovery using AlphaFold and Markov State Modeling. Delve into the importance of cryptic pockets in drug discovery, focusing on the Plasmepsin II system. Learn how AlphaFold captures transition states and compare its performance combined with Markov State Modeling to metadynamics techniques. Gain insights into the activation mechanism of cryptic pockets and participate in a Q&A session. Discover the potential of datamol.io, an open-source toolkit for molecular processing in drug discovery workflows. Access additional resources, including the M2D2 talk schedule and Slack community, to stay updated on the latest developments in this field.

- Intro
- Why Cryptic Pockets?
- System: Plasmepsin II
- AlphaFold Captures Transition States
- AF + MSM vs. Metadynamics
- Capturing Activation Mechanism
- Q+A