Accelerating Cryptic Pocket Discovery Using Alphafold and Markov State Modelling
Try datamol.io - the open source toolkit that simplifies molecular processing and featurization workflows for machine learning scientists working in drug discovery: https://datamol.io/
Never miss another M2D2 talk, add the schedule to your calendar: https://m2d2.io/talks/m2d2/about/
Also consider joining the M2D2 Slack: https://m2d2group.slack.com/join/shar...
Speaker:
Soumendranath Bhakat - / soumendranath-bhakat-0b979b15
Twitter Prudencio: / tossouprudencio
Twitter Jonny: / hsu_jonny
Twitter datamol.io: / datamol_io
~
Chapters:
00:00 - Intro
01:43 - Why Cryptic Pockets?
04:52 - System: Plasmepsin II
07:21 - AlphaFold Captures Transition States
10:19 - AF + MSM vs. Metadynamics
13:04 - Capturing Activation Mechanism
16:03 - Q+A