Maximising the ability to identify a potential blockbuster drug has never been so important in the Pharmaceutical industry.  With many of the hugely successful drugs from the 90's coming to the end of their patents, the pressure is on to develop the next big hit.  This has meant the design of strong lead compounds is a must, and new strategies are being developed for this wherever possible.

SAE Media Group's 9th Annual Advances and Progress in Drug Design conference aims to address the latest developments in drug design and offer tangible examples of these processes in practise.  Attended by senior representatives from all the leading pharmaceutical companies this conference allows you to stay ahead of the game in drug design.

For sponsorship opportunities please email sponsorshipdept@SAE Media Group-online.co.uk
 

• HEAR the latest developments in computational drug design
• DISCOVER structure based techniques for compound design
• LEARN from your peers the methods that work, and those that don't

Paul Leeson
Director of Medicinal Chemistry
AstraZeneca

Jonathan Mason
Chief Scientist & Head, Computational Chemistry
Lundbeck Research & Heptares Therapeutics

Paul Bamborough
Section Head: Computational Chemistry
GlaxoSAE Media GroupthKline

Chris Murray
VP, Discovery Technology
Astex Therapeutics

Romano Kroemer
Head, Drug Design
Sanofi-Aventis

Robert Glen
Director of Chemistry, Unilever Centre for Molecular Informatics
Cambridge University

Chris Phillips
Senior Principle Scientist
Pfizer Global Research and Development

See the full lineup...

• Accelrys
• Astex Therapeutics
• F. Hoffmann-La Roche
• Lundbeck
• Merck
• Novartis Pharma
• Pfizer
• Sanofi-Aventis
• AstraZeneca
• Aureus Pharma
• Barts & London Sch Of Medicine
• BAYER
• BioFocus
• Boston University
• Bristol-Myers Squibb
• Bulgarian Organized Research Activities (BORA)
• Cambridge Biomedica
• Cambridge Crystallographic Data Centre
• Chemical Computing Group
• Evotec
• Faculty of Pharmacy
• Galapagos
• GlaxoSAE Media GroupthKline

• Heptares Therapeutics
• Inhibox
• Institut de Recherches Servier
• Institute of Cancer Research
• Japan Tobacco
• Kyowa Hakko Kirin UK
• Life Chemicals
• Muscagen
• National Institute Of Advanced Industrial Science And Technology
• Neutec Pharma
• OSI Prosidion
• Pharmaceutical Quality Matters
• Pro Metic Life Sciences
• Prosarix
• Schrodinger
• Simulations Plus
• Takeda Pharmaceutical Company
• Thomson Scientific
• Treweren Consultants
• Tripos Associates
• University Of Campinas
• University of Kuopio

Conference agenda

• Day one
• Day two



8:30

Registration & Coffee



9:00

Chairman's Opening Remarks



Chris Phillips, Senior Principle Scientist, Pfizer Global Research and Development



9:10

CHALLENGES IN DRUG DESIGN



Paul Leeson, Director of Medicinal Chemistry, AstraZeneca

Impact of drug-like properties

Addressing pipeline attrition

Use of ligand efficiency metrics



9:50

NNRTI DESIGN: STRUCTURE BASED APPROACHES



Chris Phillips, Senior Principle Scientist, Pfizer Global Research and Development

Structure Based Molecular Hybridization

Design strategies for drug-resistant viral strains

Structures in lead selection



10:30

Morning Coffee



11:00

HYBRID DOCKING



Mark McGann, Principal Developer, Docking Software, Openeye Scientific Software

Use of the structure of a bound ligand to enhance molecular docking performance

Docking by smart overlay of ligand structure, scoring against the protein structure

Overlay process that only takes account of relevant chemical interactions

Case Study: DUD dataset results



11:40

GPCR DRUG DESIGN BY LIGAND-BASED NMR



Stefan Bartoschek, Senior Scientist, Sanofi-Aventis

Non-radioactive NMR binding assay for a G-protein coupled receptor (GPCR)

Method development on PKA

Qualitative and fast analysis of INPHARMA data: cross-chemotype alignments

Case study: GPR40



12:20

Networking Lunch



13:20

TRANSFORMING GPCR DRUG DISCOVERY



Benjamin Tehan, Senior Computational Chemist, Heptares Therapeutics

Dramatically stabilising receptors

The isolation of purified, stabilized and functional GPCRs

Case study: the StaR technology and its uses in drug discovery programmes



14:00

GPCR MODELS AS TOOLS FOR STRUCTURE-BASED DESIGN



Christofer Tautermann, Department of Lead Discovery, Boehringer Ingelheim Pharma

New trends in GPCR model construction

Model validation by single point mutagenesis and employment of various biological assays

Typical drawbacks and obstacles in GPCR modelling

Application of GPCR models in agonist and antagonist lead optimization



14:40

BETTER LEADS WITH FRAGMENT-BASED DISCOVERY/DESIGN?



Jonathan Mason, Chief Scientist & Head, Computational Chemistry, Lundbeck Research & Heptares

A target perspective: kinases, proteases, phosphodiesterases - and now GPCRs

An in silico perspective: what can be done, and how does it perform?

A property and polypharmacological perspective



15:20

FRAGMENT OPTIMISATION



Ian Collins, Reader in Medicinal Chemistry, The Institute of Cancer Research

Selecting fragments for progression

Scaffold hopping and scaffold novelty

Addressing selectivity and pharmacokinetic properties

Case history: elaborating fragments hits to in vivo kinase inhibitors



16:00

Afternoon Tea



16:30

OPTIMISING FRAGMENTS USING STRUCTURE-BASED DRUG DESIGN



Chris Murray, Director, Computational Chemistry & Informatics, Astex Therapeutics

Application of fragment screening to hsp90

The production of clinical candidates from fragment screening

Stabilising the bound conformation - a secure way to affinity optimisation

Strategies for maintaining ligand efficiency



17:10

FRAGMENT-BASED DISCOVERY OF A POTENT INHIBITOR OF THE ANTIAPOPTOTIC PROTEIN Bcl-xL



Andrew Petros, Associate Research Fellow, Abbott Laboratories

"SAR by NMR" approach to fragment-based screening

First and second site screen following by linking and HTOS

Optimization of "linked" molecule driven by structure

Case Study: discovery of ABT-737 for treatment of cancer



17:50

Chairman’s Closing Remarks and Close of Day One



8:30

Registration & Coffee



9:00

Chairman's Opening Remarks



Roderick Hubbard, Professor, Department Of Computing Services, University Of York



9:10

EXPERIENCES IN STRUCTURE AND FRAGMENT-BASED DISCOVERY



Roderick Hubbard, Professor, Department Of Computing Services, University Of York

Working with fragments in biotech and academia

What works and doesn't work in structure-based design

The importance of integration across structure, modelling and chemistry



9:50

DOCKING OF FRAGMENTS INTO RECEPTOR STRUCTURES



Romano Kroemer, Head, Drug Design, Sanofi-Aventis

Evaluation of pose prediction and enrichment

Effect of re-scoring

Influence of receptor structures and characteristics

On improving structure-based virtual screening



10:30

Morning Coffee



10:50

GROWING FRAGMENTS AT UCB



Richard Taylor, Principal Scientist, CADD, UCB Pharma

Application to novel protein-protein interaction targets

Exploiting the synergies between high affinity antibodies and small molecules

Using biologicals to help evolve fragments



11:30

'FUZZY' LIGAND- AND RECEPTOR-BASED VIRTUAL SCREENING TECHNIQUES FOR RAPID HIT AND LEAD FINDING



Gisbert Schneider, Professor for Chemoinformatics and Bioinformatics, University Of Frankfurt

2D and 3D Pharmachophores

De-Orphanization of Protein Targets

Pseudoreceptors

Case study: histamine H4 Receptor, APOBEC, PPAR



12:10

LEAD OPTIMISATION TECHNOLOGIES



Richard D. Cramer, Senior Vice President, Science & Chief Scientific Officer, Tripos

Virtual screening with Topomer Search

De-Novo Design



12:50

Networking Lunch



13:50

ROW - REACTION ORIENTED WORKFLOWS



Guido Kirsten, Application Scientist, Chemical Computing Group

Structurally diverse libraries

Synthetically feasible lead structures

High optimization potential



14:30

COMBINING SIMULATION AND DRUG DESIGN IN GPCRS



Robert Glen, Professor of Molecular Sciences Informatics, Cambridge University

Large scale simulation of complex biomolecules is now possible over significant time intervals

Combining ligand-based and phenomenological models leads to better compound selection

Introducing clinical tissue samples at an early stage can clarify target selection

Case study: GPCRs APJ (Apelin) & 5HT1B
 



15:10

Afternoon Tea



15:30

KINASE DRUG DISCOVERY FOR CHRONIC DISEASES & THE DISCOVERY OF LOSMAPIMOD



Paul Bamborough, Section Head: Computational Chemistry, GlaxoSmithKline R&D

Kinase affinity profiling and selectivity

Case study: the contribution of rational design to the discovery of kinase inhibitors for the treatment of inflammatory diseases

 



16:10

CHALLENGES OF KINASE INHIBITORS IN LEAD OPTIMISATION



David Buttar, Computational Chemist, AstraZeneca

Exploitation of structural information

Review of computational approaches

Challenges for the future



16:50

ChEMBL: OPEN SOURCE CHEMOGENOMICS DATA



Anna Gaulton, Senior Data Integration and Development Officer, European Bioinformatics Institute

Overview of ChEMBL tools and databases

Applications of chemogenomic data in aiding drug design

Case study: successes using ChEMBL



17:30

Chairman’s Closing Remarks and Close of Day Two

• Day one
• Day two

Crowne Plaza Hotel - St James

Buckingham Gate 45/51
London SW1E 6AF
United Kingdom






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