Highlights of Recent ICM Developments: GPU Acceleration, Applications, and More

Explore recent developments in ICM, including GPU acceleration and its applications, in this 25-minute talk by Eugene Raush, Principal Scientist at MolSoft. Delve into topics such as the Rapid Isostere Discovery Engine (RIDE), Atomic Property Fields (APF), and the Rapid Docking GPU Engine (RIDGE). Learn about Molsoft's tools for AI and Deep Learning, including ICM scripting interface for building Deep Learning Networks and comparisons between Graph Convolutional and Fingerprint Based Networks. Discover the implementation and performance of GigaScreen, as well as chemical protonation equilibrium techniques. Gain valuable insights into cutting-edge molecular modeling and drug discovery technologies presented at MolSoft's User Group Meeting.

Intro
Rapid Isostere Discovery Engine (RIDE) Atomic Property Fields (APF)
RIDE features
RIDGE (Rapid Docking GPU Engine) • Most recent Molsoft development • Key stages fully GPU parallelized • Low level CPU multithreading
RIDGE: Highlights
Overview of Molsoft tools for Al and Deep Learning
Example: ICM scripting interface to build Deep Learning Network
Graph Convolutional vs Fingerprint Based Networks
GigaScreen: Implementation
GigaScreen: Hardware and Performance
Chemical protonation equilibrium: Implementation