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- Free Energy Perturbation FEP: Transformation
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Classroom Contents
Applying Active Learning in Drug Discovery - There's No Free Lunch, but You Can Get a Discount
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- 1 - Intro
- 2 - Active Learning Example
- 3 - Prioritizing Molecules for Synthesis
- 4 - Free Energy Perturbation FEP: Transformation
- 5 - Active Learning Cycle
- 6 - Effect of Parameter Settings on Recall of Active Learning
- 7 - Virtual Screening as a Hit Identification Strategy
- 8 - Thompson Sampling - One Armed Bandits
- 9 - Large Libraries can be Decomposed Into Reagents
- 10 - Searching for Molecules: A Multi-Armed Bandit Problem
- 11 - Experiment
- 12 - Collaborative Work on SARS-Cov-2 Nsp3 Macrodomain
- 13 - ML has Impact Across the Drug Discovery Process
- 14 - Q+A
