Fragment Based Lead Discovery Agenda

Registration

WAC (Affinity LC/MS): A Novel Screening Platform for Fragment-based Lead Discovery
Sten Ohlson, Professor, Linnaeus University, Sweden

WAC (Affinity LC/MS) promises to be a valuable addition to current screening procedures for fragments in drug discovery. Find out why!

Coffee Break and Networking in the Exhibition Hall

Lunch Break and Networking in Exhibition Hall

Poster Viewing Session

NMR Characterization of Protein-Fragments Complexes
Isabelle Krimm, Researcher, University of Lyon, France

NMR represents a powerful method to analyse protein-ligand complexes. Here, ligand-observed NMR experiments are used (1) to characterize allosteric enzymes and (2) to compare the binding mode of fragments without resolving the full 3D structure of the complex.    

Filling the Hole in Your Crystal(ography) with NMR
Gregg Siegal, Professor, Leiden University, Netherlands

NMR is frequently used to discover fragment hits. However, NMR can also provide timely structural information on hits weakly bound to the target.

Coffee Break and Networking in the Exhibition Hall

Structure & Fragment Based Drug Design Guided by Fragment Molecular Orbital (FMO) and Water Analysis
Richard Law, Group Leader, Evotec AG, United Kingdom

We demonstrate the application of the fragment molecular orbital (FMO) method as a novel computational methodology and its use in structure-based drug design to guide medicinal chemistry.

The Fast Track to Leads: Computational Fragment Based Screening Combined With Thermal Melt Assays
Ismail Moarefi, Executive Director, Crelux Gmbh, Germany

The talk will demonstrate how computational screening of fragments combined with thermal melt and/or microscale thermophoresis assays significantly shortens the times to novel leads. This will be illustrated by using several examples of successful lead discovery.

Fragment-Based Approaches in Computer-Aided Ligand Design
Peter Kolb, Emmy Noether Junior Group Leader, Philipps University Marburg, Germany

Several approaches in computer-aided fragment-based ligand design and discovery, namely library tailoring, ligand growing, and fragment-based molecule searches will be discussed.

Close of Day One

Coffee Break and Networking in the Exhibition Hall

Fragment Based Discovery of Thymidylate Synthase Dimeric Interface Inhibitors Through Mass Spectrometry
Maria Costi, Associate Professor, University of Modena and Reggio Emilia, Italy

A fragment-based Mass Spectrometry approach has been applied to identify small molecules that can bind to the monomeric interface of Thymidylate synthase. The identified compounds behave as protein-protein interaction inhibitors. 

Design of a Small Fragment Library and its Validation on Endothiapepsin
Andreas Heine, Head, Philipps University Marburg, Germany

A small non rule of 3 compatible fragment library consisting of 364 compounds was designed and validated using endothiapepsin as model protease. A high hit rate was observed, showing different binding modes of various fragment chemotypes.

Lunch Break and Networking in Exhibition Hall

Poster Viewing Session

Fragment Based Design, Synthesis and Pharmacological Evaluation of Potent Inhibitors of Trypanosomal Phosphodiesterase B1
Iwan De Esch, Associate Professor, VU University Amsterdam, Netherlands

In this presentation I will discuss the fragment-based approaches which were used to grow the structure of a Trypanosoma brucei phosphodiesterases (TbrPDE) hit into a parasite specific binding pocket, leading to potent inhibitors that have potential as new treatment of African sleeping sickness. 

Applications of FBDND in Antimalarial Lead Discovery
Peter Johnson, Research Professor, University of Leeds, United Kingdom

There is an obvious synergy between experimental fragment based drug design (FBDD) and computational fragment based de novo design (FBDND). The underlying methodology of FBDND will be discussed as will its successful application to antimalarial lead discovery.

Coffee Break and Networking in the Exhibition Hall

Medicinal Chemistry Guided by in silico Fragment Screening: Efficient Discovery of New Lead Compounds
Thierry Langer, CEO, Prestwick Chemical, France

Prof. Langer will showcase the results of a recent research project using pharmacophore-based in silico fragment screening for the discovery of attractive starting points for a medicinal chemistry hit to lead optimization program.

Close of Conference