Integrating GenAI for Small Molecule Generation and Optimization | Kisaco Research

Learn how  GenAI is transforming early drug discovery by designing novel, drug-like small molecules with improved potency, selectivity, and ADME properties.
Explore how GenAI integrates with synthesis planning and automation tools to prioritize viable candidates and accelerate iterative drug development.

Sponsor(s): 
QC Ware
Speaker(s): 
Moderator

Author:

Jason Shields

Associate Principal Scientist
AstraZeneca

Jason Shields

Associate Principal Scientist
AstraZeneca

Author:

Christopher D. Taylor

Director of Applied Sciences
Promethium (QC Ware Corp.)

Christopher D. Taylor is Director of Applied Sciences at Promethium (QC Ware Corp.), bringing over 25 years of expertise in density functional theory (DFT). He works with drug discovery teams to bridge AI and quantum chemistry, guiding the deployment of DFT-based rational drug design and descriptor-driven frameworks for drug discovery. Throughout his career, Christopher has used DFT to solve problems once considered unsolvable, and he now highlights how high-quality quantum mechanical data, when used to train AI models, delivers significant gains in accuracy and insight. By translating complex scientific challenges into scalable workflows, he helps accelerate both small molecule and macromolecule design with quantum-level precision.

Christopher D. Taylor

Director of Applied Sciences
Promethium (QC Ware Corp.)

Christopher D. Taylor is Director of Applied Sciences at Promethium (QC Ware Corp.), bringing over 25 years of expertise in density functional theory (DFT). He works with drug discovery teams to bridge AI and quantum chemistry, guiding the deployment of DFT-based rational drug design and descriptor-driven frameworks for drug discovery. Throughout his career, Christopher has used DFT to solve problems once considered unsolvable, and he now highlights how high-quality quantum mechanical data, when used to train AI models, delivers significant gains in accuracy and insight. By translating complex scientific challenges into scalable workflows, he helps accelerate both small molecule and macromolecule design with quantum-level precision.

Author:

Philip Tagari

Chief Scientific Officer
Insitro

Philip Tagari

Chief Scientific Officer
Insitro

Author:

Yue-Wang Webster

Vice President, Model Driven Drug Discovery Platforms
Eli Lilly

Yue-Wang Webster

Vice President, Model Driven Drug Discovery Platforms
Eli Lilly
Time: 
11:45 AM - 12:15 PM
Agenda Track No.: 
Track 2
Session Type: 
General Session (Presentation)