10.30 a.m.
Registration opens

11.00 a.m. - 01.30 p.m.
Software Session (Pre-Conference Workshops)

Workshop Chemical Computing Group, Lecture Hall Tolstoi
Generative Design of New Candidate Compounds in the Binding Pocket
Presenters: Dr. Sarah Witzke and Guido Kirsten, Chemical Computing Group
Computational methods can help plot potential ways forward in a lead optimisation campaign, starting from a ligand-bound crystal structure or a plausible computationally docked structure for a known active lead molecule. 
This workshop will demonstrate some of these methods using the Molecular Operating Environment (MOE) software system - culminating in an application to combinatorially enumerate, optimise, filter and assess compounds in the context of their binding site, given a real medicinal chemistry reaction and databases of reagents

Workshop Cresset, Lecture Hall Bethmann
Combating antibiotic resistance through cheminformatics and structure-based virtual screening
Presenter: Oliver Hills, Cresset
In-silico virtual screening campaigns are often launched successfully when focused on diverse, yet molecularly significant, regions of chemical space, making use of accurate machine-learning and physics-based methods designed for bioactive compound identification.
In this workshop, we will delve into the example of Quorum Sensing Inhibition (QSI), an emerging therapeutic strategy to design antimicrobial compounds. QSI molecules stunt bacterial proliferation and nullify bacterial signalling and communication through competitive inhibition of the LasR transcriptional activator. Our mission is to discover novel compounds that can combat the escalating threat of antibiotic resistance and offer new solutions in the face of this global health crisis.During this session, Flare™, Cresset’s platform for ligand- and structure-based molecule design, will guide participants through a comprehensive virtual screening workflow aimed at identifying potent QSI hits. Leveraging open-source compound databases, the screening process will involve careful compound curation and ranked prioritization using advanced methodologies, including ML-QSAR, Molecular Docking, Electrostatic Complementarity and Clustering analysis. This multi-faceted approach ensures a thorough and data-driven exploration of chemical space for optimized hit identification.

01.45 p.m
Open Remarks

Session Chair: Stefan Kast Lecture Hall: Mendelssohn

Emerging Topics and Technologies I

Session Chair: Thomas Fox Lecture Hall: Mendelssohn

Company Presentation 1

Session Chair: Andrea Volkamer Lecture Hall: Mendelssohn

Emerging Topics and Technologies II

Session Chair: Andrea Volkamer Lecture Hall: Mendelssohn

After Dinner Talk

Session Chair: Stefan Güssregen Lecture Hall: Mendelssohn

Cheminformatics, AI and Drug Discovery I

Session Chair: Miriam Mathea Lecture Hall: Mendelssohn

Company Presentation 2

Session Chair: Emanuel Ehmki Lecture Hall: Mendelssohn

Research Telegrams I

Session Chair: Emanuel Ehmki Lecture Hall: Mendelssohn

Research Telegrams II

Session Chair: Jonathan Pletzer-Zelgert Lecture Hall: Mendelssohn

Molecular and Protein Modelling, Simulation and Design I

Session Chair: Stefan Güssregen Lecture Hall: Mendelssohn

Poster Session

Upper foyer

Research Data and Property Prediction I

Session Chair: Stefan Kast Lecture Hall: Mendelssohn

Research Data and Property Prediction II

Session Chair: David Mobley Lecture Hall: Mendelssohn

Company Presentation 3

Session Chair: Ricardo Mata Lecture Hall: Mendelssohn

Research Data and Property Prediction III

Session Chair: Session Chair: Ricardo Mata Lecture Hall: Mendelssohn

SOCIAL EVENT & DINNER

Cheminformatics, AI and Drug Discovery II

Session Chair: Wolf-D. Ihlenfeldt Lecture Hall: Mendelssohn

Award Session

Session Chair: Session Chair: Stefan Kast Lecture Hall: Mendelssohn

Molecular and Protein Modelling, Simulation and Design II

Session Chair: Mirko Buchholz Lecture Hall: Mendelssohn

Computational Materials Science

Session Chair: Ricardo Mata Lecture Hall: Mendelssohn