CETSA® Enabled Drug Discovery: An Applied Workshop on Target Identification/Validation and Target Engagement-Driven Lead Generation and Optimization

Presenters: 

• Dr Stina Lundgren, Head of Commercial Operations 
• Dr Fredrik Rahm, Operational Manager & Senior Project Advisor

The Cellular Thermal Shift Assay (CETSA®) has revolutionized the field of drug discovery by providing a deeper understanding of compound-protein interactions. This workshop aims to provide attendees with a comprehensive understanding of CETSA® and how it can be used to identify and validate therapeutic targets, identify binders to these targets, as well as support medicinal chemistry efforts and compound design to enable effective project prioritizations and accelerate project progression.

The workshop will be led by CETSA® experts in the field of drug discovery and medicinal chemistry, who will share their knowledge and experience of CETSA® applications. Attendees will learn about the principles of CETSA®, assay formats, data analysis and interpretation. The medicinal chemistry and compound design component of the workshop will cover the use of CETSA® in lead generational, structure-engagement relationship (SER) analysis, and lead optimization.

The workshop will also cover the challenges and limitations of CETSA®, and how to overcome them in your drug discovery efforts.

Augmenting Medicinal Chemistry with Digital Chemistry: A Lead Optimization Design Challenge for D-Amino Acid Oxidase Inhibitors

Presenter:

• Wade Miller, Senior Scientist

Inhibition of D-amino-acid oxidase (DAO), an enzyme that oxidizes D-amino acids to α-keto acids, has been hypothesized as a potential therapeutic strategy for schizophrenia  This hands-on design challenge will give participants the opportunity to design, computationally assess, and prioritize novel DAO inhibitors using LiveDesign. As part of this workshop, participants will have access to:

• Ligand Designer: a validated docking and design model
• Predicted physicochemical properties
• Machine learning models for clearance and Kp,uu 
• Target product profile MPO

The Evolution of Science at CAS: Connections Between Multi-disciplinary Data and Capabilities

Presenters: 

• Vlatka Lindsay, Assistant Director of Scientific Information, Content Operations, Life Sciences, CAS
• Angela Zhou, Scientific Content Creation and Development Supervisor, CAS

As disciplines like chemistry and biology become increasingly entwined, the ability to connect and analyze across disparate areas becomes crucial to identify new opportunities. 

Join us as we share two case studies that show how the connections between the CAS Content Collection™ and our analytics capabilities accelerate decision-making and outcomes.

In the field of immune-oncology, we combined a powerful natural language processing (NLP) method with subject-matter expertise to analyze published documents in the CAS Content Collection. We identified, grouped, clustered, and displayed emerging concepts based on their relationships, revealing insights around immune-oncology biomarkers, types of target proteins, types of therapeutics, and biological mechanisms. The resulting domain map reveals new opportunities and relationships across the landscape.

Next, we conducted an in-depth analysis of recent research on targeted protein degraders, which highlighted advancements in E3 ligase recruitment and the progress of molecular glues in drug discovery pipelines. Building off data from the CAS Content Collection and our analytics capabilities, we have equipped drug discovery decision makers with crucial knowledge needed to stay at the forefront of targeted protein degradation research.