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SELECTBIO Conferences Fragment Based Lead Discovery

Fragment Based Lead Discovery Agenda

Co-Located Conference Agendas

Flow Chemistry Europe  | 

Other Track Agendas

Chemical Biology | Formulation and Solubility | Fragment Based Lead Discovery  | Targeting Protein-Protein Interactions | 

Print Agenda

Tuesday, 19 March 2013



Fragment Based Lead Discovery - Overview
Session SponsorsSession Sponsor


Ben DavisKeynote Presentation

Current Issues in Fragment Based Drug Discovery
Ben Davis, Research Fellow, Vernalis Ltd, United Kingdom

In this presentation current issues in fragment based discovery including progress with challenging targets, new ideas in fragment libraries and the assessment and evolution of fragments to hits will be reviewed.

Screening and Characterisation


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


Helena DanielsonKeynote Presentation

Distinguishing Hits From False Positives and Other Challenges in Fragment Screening Using SPR Biosensor Technology
Helena Danielson, Professor, Uppsala University, Sweden

The versatile experimental design and information rich output of SPR biosensors is particularly well suited for fragment based drug discovery. Case studies will illustrate how the technology can be applied in different steps of the drug discovery process.


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

Computational Aspects


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

Wednesday, 20 March 2013

Case Studies


Alessio CiulliKeynote Presentation

Dissecting Fragment-Based Lead Discovery at Protein-Protein Interfaces: The pVHL:HIF1a Interaction as a Case Study
Alessio Ciulli, BBSRC David Phillips Fellow, University of Cambridge, United Kingdom

I will present our experiences investigating what fragment screening does and does not reveal about the tractability of a model PPI target site for inhibition by lead-like small molecules. 


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

Add to Calendar ▼2013-03-19 00:00:002013-03-20 00:00:00Europe/LondonFragment Based Lead Discovery