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Chemical protonation equilibrium: Implementation
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Classroom Contents
Highlights of Recent ICM Developments: GPU Acceleration, Applications, and More
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- 1 Intro
- 2 Rapid Isostere Discovery Engine (RIDE) Atomic Property Fields (APF)
- 3 RIDE features
- 4 RIDGE (Rapid Docking GPU Engine) • Most recent Molsoft development • Key stages fully GPU parallelized • Low level CPU multithreading
- 5 RIDGE: Highlights
- 6 Overview of Molsoft tools for Al and Deep Learning
- 7 Example: ICM scripting interface to build Deep Learning Network
- 8 Graph Convolutional vs Fingerprint Based Networks
- 9 GigaScreen: Implementation
- 10 GigaScreen: Hardware and Performance
- 11 Chemical protonation equilibrium: Implementation
