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Wednesday, April 8

7:45am Morning Coffee

8:15 Chairperson’s Remarks

Marcel Verdonk, Ph.D., Director, Computational Chemistry and Informatics, Astex Therapeutics Ltd


Perspectives on NMR in Drug Discovery: a Technique Comes of Age

Maurizio Pellecchia, Ph.D., Professor, Burnham Institute for Medical Research

Fragment based drug design represents an increasingly popular strategy for the design of novel chemical inhibitors. Central to the success of the strategy are a number of biophysical techniques, several based on NMR spectroscopy, aimed at the identification and characterization of weakly interacting molecules. Advantages and pitfalls of the use of NMR in FBDD and its applications in tackling very challenging drug targets will be discussed.



9:00 Breakout Discussion Feedback by Moderators 


9:30 Target Immobilization Provides New Opportunities in NMR-Based Fragment Discovery and Characterization

Gregg Siegal, Ph.D., Chief Scientific Officer, ZoBio

Combining the sensitivity of NMR-based ligand screening with target immobilization provides unmatched capabilities for fragment-based drug discovery. Whole new classes of targets such as membrane proteins and unstable targets can be robustly and sensitively screened, while target consumption is decreased by up to a 100 fold. Using the Target Immobilized NMR Screening hardware, which includes a parallel reference sample, highly selective fragments can be found in a single screening experiment. Cases studies on the application of TINS to ligand discovery and characterization will be presented for various target classes including protein-protein interactions, viral targets, membrane bound proteins and kinases.

10:00 Networking Coffee Break in the Exhibit Hall

X-Ray Crystallography

10:45 Docking and Scoring of Fragments

Marcel Verdonk, Ph.D., Director, Computational Chemistry and Informatics, Astex Therapeutics Ltd

Fragment-based screening methodologies have become widely used in drug discovery projects. However, docking and scoring of fragments is generally considered a challenging task. Through the application of X-ray screening of fragments, Astex have produced in excess of 1,000 in-house structures of fragments against a range of drug targets. We will demonstrate how we have used these structures to derive scoring functions specifically aimed at improving the docking and scoring of fragments.

11:15 Highly Efficient Screening Technology for the Selection of Fragments for X-Ray Crystallography

Doris Hafenbradl, Ph.D., Executive Vice President Screening & Proteins, Screening & Proteins, Proteros biostructures

Fragment based screening approaches require technologies specifically designed for the challenges that come with the small molecular weight of the fragment. We have developed a novel technology which allows the identification of fragments with high success rates in X-ray crystallography.

Optimizing Screening

11:45 Target-Tailored Ligand Databases for Virtual Screening

Bogdan Iorga, Ph.D., Team Leader, Institut de Chimie des Substances Naturelles, CNRS

A great number of proteins are known to interact with specific classes of ligands. However, these ligands are often not well represented in the usual virtual screening ligand databases. We present here a fragment-based method, which allows filtering and enriching ligand databases in potentially active structures. These structures can be easily prepared from commercially available compounds. Several examples will prove the usefulness of this method in virtual screening, and more generally, in drug design studies.

12:15 Walk and Talk Luncheon in the Exhibit Hall

1:55 Chairperson’s Remarks

Gregg Siegal, Ph.D., Chief Scientific Officer, ZoBio

2:00 Chemotyping and Fragment Based Drug Design

Hugo O. Villar, Ph.D., President and Chief Scientific Officer, ALTORIS, Inc.

Automated means for scaffold identification are necessary to analyze chemical libraries and select scaffolds relevant for drug design. The methods can be applied to identify new classes of fragments that can successfully substitute one for another (bioisosteres), in risk assessment studies or to define better libraries for screening. New classifications techniques beyond the use of molecular properties need to be explored to realize the potential of computational techniques based on fragment analysis. We will describe how computational techniques need to evolve to accommoDate the shift in drug discovery paradigm towards fragment based design technologies.

2:30 Enzymatic Assays for Fragment-Based Screening using Enthalpy Array Technology

Michael I. Recht, Ph.D., Palo Alto Research Center

3:00 Networking Refreshment Break

3:20 Fragment Library Screening: from Virtual Screening of Chemical Space to Rapid Candidate Nomination

David Bailey, Ph.D., Chief Executive Officer, IOTA Pharmaceuticals, Ltd.

3:50 Unprecedented Natural Product Scaffolds as the Basis of a Fragment Based Screening Library

Dmitry Genis, Ph.D., Chief Executive Officer, ASINEX

ASINEX has analyzed features of alkaloids such as nicotine, anabasin, epibatidine, etc and identified common privileged motifs which, in turn, has led to the “ASINEX BioCore concept.” The BioCore concept enables medicinal chemists to create natural, lead-like Bio Building Blocks. These Building Blocks are the foundation of our BioFragment collection which is formed by adding an R group to the aromatic ring and a cap (small groups having less than 10 heavy atoms) to the saturated ring of the BioCore. This BioFragment Collection is ideal for fragment based screening as the fragments are similar to natural products and the molecular weight is low, around 250 Daltons.

4:20 Panel Discussion: Fragment-based Drug Discovery – integrating library screening strategies to deliver novel candidates


David Bailey, Ph.D., Chief Executive Officer, IOTA Pharmaceuticals, Ltd.

4:50 End of Conference


For more information on speaking opportunities:
Margit Eder, Ph.D., Conference Director
Cambridge Healthtech Institute
Phone: 781-972-5478

For Sponsor and Exhibit Information:
Suzanne Carroll, Business Development Manager
Cambridge Healthtech Institute
Phone: 781-972-5452