A series of company workshops will be organised during the lunch breaks. For organisational reasons, participants are kindly requested to sign up for the workshops of their interest via their online registration.
Digital Chemistry in Action: Combining physics-based modelling, AI/ML and experimental data in collaborative decision making
Presenter: Thomas Steinbrecher
Participants will go over a case study in molecular design for the CNS target D-amino acid oxidase. Based on this real-world drug discovery project, we are going to explore how a combination of physics-based modelling, AI/machine learning methods and a collaborative enterprise informatics environment empowered researchers to design better molecules faster. For collaborative work, access to a LiveDesign server will be provided and participants will replicate some of the project’s key decision making. Emphasis will be placed on how molecular design becomes easier when both theoretical and experimental data is presented via an accessible interface to drive human decision making. We will further investigate how computational de novo design methods can be incorporated into projects ranging from quick interactive modelling and scoring to truly large scale compound generation workflows.
Mestrelab Research workshop
Automate your analytical workflows with Mnova Gears: Relieve your teams from long and tedious tasks!
Presenter: Fabrice Jourdan
Mnova gears is an automation platform designed to handle workflows with analytical data like NMR or LCMS in a powerful & flexible environment. Gears finds & organizes data before processing it with plugins tailored to many common or customized analyses before creating and organising output in a variety of formats. Mnova Gears dramatically reduces the amount of human time spent on such processes, in a flexible, reusable way. Visit us to see how to automate tasks such as ASV, HTE data management.
WuXi AppTec workshop
Introduction to Self-Service DNA-Encoded libraries (DELs)
Presenter: Nuska Tschammer, head of DEL Lab Operations at WuXi AppTec´s HitS/Crelux in Munich, Germany
DNA-Encoded library (DEL) screening is now commonly used in the pharmaceutical industry and academia to find novel chemical matter that modulates protein targets of interest. We will discuss how DELopen and DELight kits work. DELopen is a freely accessible collection of DELs that can be used for academic drug-discovery. DELight is a self-service kit that allows pharmaceutical companies to conduct a DEL screen in their own lab, without needing to reveal the identity of their target.
Chemical Computing Group workshop
De Novo Design of Novel Compounds to Meet Multiple Property Constraints
Presenter: Markus Kossner
The workshop describes SBDD workflows in drug discovery projects and encompasses a range of topics from pharmacophore query generation to protein-ligand interaction fingerprints. More specifically, the workshop will cover the application of pharmacophores in the context of protein-ligand docking, scaffold replacement and R-group screening. A method for querying a 3D project database will also be presented along with the generation and analysis of protein- ligand interaction fingerprints (PLIF).