Discovery Chemistry Congress Agenda

Registration

Coffee & Networking in Exhibition Hall

GPCR Structure-Based Drug Discovery: Identification and Structural Insights into Selective and Non-selective Orexin-1 & 2 Antagonists for the Treatment of Insomnia and Addiction Disorders
Ben Tehan, Senior Computational Chemist, Heptares Therapeutics, United Kingdom

Through the generation and utilisation of OX1 and OX2 StaRs® we have been able to rapidly progress a dual orexin receptor antagonist (DORA) series to a pre-clinical candidate. The structures have also highlighted the unique and differing basis for varied Orexin chemotypes’ selectivity.

Optimisation of P2Y12 Receptor Antagonists for the Treatment of Arterial Thrombosis: Receptor Kinetics and Pharmacodynamic Relevance
Fabrizio Giordanetto, Director, Taros Chemicals GmbH & Co KG, Germany

Antagonism of the P2Y12 receptor results in successful anti-platelet aggregation therapies. The lead optimisation of a series of P2Y12 antagonists with respect to anticoagulation effects, physicochemical and absorption profiles is presented. The observed in vivo effects and pharmacodynamic-pharmacokinetic profiles are discussed in light of the recorded P2Y12 receptor kinetic and the emerging structure-kinetic-relationships.

Technology Spotlight:
Pythia, The Way to Polypharmacology
Jascha Blobel, Product Manager, Intelligent Pharma

Pharmacological applications of a molecule stand in close relationship with the molecule’s principal targets. We present a technology which allows one to explore this relationship for any small molecule in a fast and easy way.

Lunch & Networking in Exhibition Hall

Poster Viewing Session

Current Perspectives in Fragment Based Lead Discovery
Roderick Hubbard, Senior Fellow & Professor, Vernalis R&D Ltd, United Kingdom

I will discuss recent advances in fragment based discovery including progress with challenging targets, new ideas in fragment libraries and for the assessment and evolution of fragments to hits.

Expanding the Scope of Fragment-Based Hit Identification: Targeting Novel Mechanisms in Cancer
Justin Bower, Head, The Beatson Institute for Cancer Research, United Kingdom

This presentation will outline our approach to targeting a novel protein-protein interaction implicated in invasion and metastasis.  A biophysical screening platform was used to identify and validate hits followed by structure generation coupled with medicinal chemistry to optimise these compounds.

Coffee & Networking in Exhibition Hall

Design and Application of an X-ray Screening Set for FBDD
Ian Wall, Computational Chemist, GSK, United Kingdom

A summary of the design of an X-ray screening set for use in FBDD and its application to projects.

Pharmacophore-based in silico Fragment Discovery: A Powerful Approach for Lead Design and Optimization
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 novel attractive starting points for a medicinal chemistry hit to lead optimization program.

Roundtable Discussion - What are the Issues and Challenges in Applying FBLD to a Drug Discovery Program?
Ben Davis, Research Fellow, Vernalis Ltd, United Kingdom

Key areas for discussion:
- How big should an FBLD library be, and what chemical matter should it contain?
- What’s the best way to screen for fragments? Does it make a difference what technique is used?
- How can we best integrate FBLD hits with hits from other drug discovery approaches?
- Is a crystal structure required for a successful FBLD campaign?

The discussions will be held in the Exhibition Hall.

A New Grammar for Drug Design: Rethinking Binding and Kinetics
Jose Duca, Head, Novartis Institute for Biomedical Research Inc, United States of America

We are developing new computational approaches to design molecules within a new theory of binding.

Coffee & Networking in Exhibition Hall

DRUGS4RARE: Drug Discovery Platform for Rare Diseases
Jordi Quintana, Director of Business Development and Innovation, Parc Cientific De Barcelona, Spain

A platform for Drug Discovery for Rare Diseases, Drugs4Rare, has been developed, gathering information on chemical structures, biological targets, and orphan diseases; identifying potential protein targets for compounds by in silico target profiling; and validating experimentally the predicted chemico-biological interactions.

Chromatin-targeting Small Molecules as Cell Fate Modulators
Stefan Kubicek, Head, CeMM Research Center for Molecular Medicine, Austria

Chemical Epigenetics targets the 50 histone methyltransferases and 30 demethylases in the human genome for inducing permanent heritable changes in cell types and states.

Lunch & Networking in Exhibition Hall

Poster Viewing Session

Conformational Flexibility in Drug Design of Anti-apoptotic Proteins Inhibitors
Bogdan Iorga, Team Leader, Centre National De La Recherche Scientifique, France

Inhibitors derived from the natural compound meiogynine A, targeting the anti-apoptotic proteins Bcl-xL and Mcl-1, were designed using virtual screening of focused ligand libraries on selected representative protein conformations generated by all-atom molecular dynamics simulations.

Structure-based Guided Development of Focused Chemical Library Dedicated to Orthosteric Modulation of Protein-Protein Interactions
Xavier Morelli, Group Leader, National Center for Scientific Research, France

This talk will address some challenging questions: biological and chemical spaces of PPI with known orthosteric inhibitors, ligandability assessment of protein-protein interactions, design and validation of chemical libraries dedicated to PPIs.

Coffee & Networking in Exhibition Hall

CANCELLED - Biophotonic Nanoswitches to Control Cell Fate
Rudolf Allemann, Distinguished Research Professor, Cardiff University, United Kingdom

Specific recognition of one protein by another is a fundamental biological mechanism for the regulation of cellular pathways with opportunities for the development of precision research tools and medicines. We have created reversible biophotonic nanoswitches that control commitment to apoptosis.

Close of Conference