Accelerating lead discovery via completion of DMTA cycles: multi-property optimization powered by ultra-large virtual libraries and generative AI

Research unit

INNOSUISSE

Project number

128.872 INT-ICT

Project title

Accelerating lead discovery via completion of DMTA cycles: multi-property optimization powered by ultra-large virtual libraries and generative AI

Texts for this project

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Key words	-	-	-
Abstract	-	-	-

Category	Text
Key words (English)	ICT, Machine learning, Chemical biology, Automation
Abstract (English)	This project accelerates hit identification and lead optimization in drug design by integrating physics-inspired generative AI, multi-objective optimization, ultra-large virtual libraries, automated synthesis, and experimental validation in a closed-loop system.