MedChem Europe Agenda

Registration

Fragment-Based Lead Discovery for Lectin Targets
Beat Ernst, Professor and Group Leader, University of Basel, Switzerland

After addressing the problems of the classical lead-to-candidate search for carbohydrate-based lead structures, a new fragment-based approach leading to high affinity glycomimetics is presented. In addition, the drug unlikeness of carbohydrates and mimetics thereof is briefly discussed.

Coffee & Networking in Exhibition Hall

Thermodynamics Guided Lead Discovery and Optimization
Gyorgy Keseru, Scientific Advisor, Hungarian Academy of Sciences, Hungary

This presentation focuses on the thermodynamic basis of the unfavorable changes observed in physicochemical properties along lead discovery and optimization programs and suggests that monitoring binding thermodynamics could contribute to improving the quality of compounds identified.

Patent Pheromones: Attracting Money, Repelling Infringement, Prompting a Mating Response
Thomas Saunders, Of Counsel, Rissman Hendricks & Oliverio, United States of America

This program covers current hot buttons in pharma patent portfolio building – including claims to methods of treating humans. Cost effective patent strategies will be particularly considered. U.S licensing and related litigation issues will be highlighted.

Lunch & Networking in Exhibition Hall

Poster Session

Enhancing Success Rates in Virtual Screening
Giulio Rastelli, Associate Professor, University of Modena and Reggio Emilia, Italy

We provide an overview of virtual screening successes and limitations, and present the results obtained with BEAR, our newly developed tool specifically designed to enhance success rates in drug discovery.

Coffee & Networking in Exhibition Hall

Latent Hit Identification in Primary Screening Data with Compound Set Enrichment
Thibault Varin, Research Scientist, Novartis, United States of America

Compound Set Enrichment is a new method to analyse primary screening data. This method enables identification of a hit series of compounds instead of individual active compounds. It also enables identification of weak active compounds (potentially latent hits) that were missed before.

Renin Inhibitors: A Journey Through Polarity, Size and Potency
Olivier Bezencon, Project Leader and Senior Group Leader, Actelion Pharmaceuticals Ltd, Switzerland

Starting from potent 3,4-disubstituted piperidine renin inhibitors, we will explore different possibilities to increase the polarity and decrease the size of such compounds, while maintaining their potency. A fine balance between in vivo potency and CYP liabilities will be studied.

Alexander Straub, Principal Research Scientist, Bayer Schering Pharma AG
Alexander Straub, Principal Research Scientist, Bayer Schering Pharma AG, Germany

Riociguat, currently under development by Bayer Schering Pharma, is a new guanylate cyclase stimulator which acts differently compared to the natural stimulator NO. SAR and pharmacology are presented.

Drinks Reception

Druggability of PDZ Domains: Computational Predictions vs. Experimental Studies
Dmyrto Kovalskyy, Group Leader, National Taras Shevchenko University of Kiev, Ukraine

PDZ domains are thought to be putative drug targets but remain largely unexplored as yet. We have employed targeted library design strategies to assess druggability of PDZ domains as drug targets. Experimental validations versus theoretical prediction will be discussed.

Cardiomyocytes from Pluripotent Stem Cells in Drug Discovery & Development
Stefan Braam, Chief Scientific Officer and Research Scientist, Leiden University Medical Centre, Netherlands

Human pluripotent stem cell lines, either of embryonic origin or derived from adult somatic cells like skin by reprogramming (iPS, induced Pluripotent Stem cells), are considered promising novel tools for drug toxicity screening, drug target discovery, as well as drug development.

Diversity-Oriented Synthesis of Kinase-Inhibitors by Transition Metal Catalysis-Initiated Multi-component Syntheses
Thomas Müller, Professor, Heinrich Heine Universitaet Duesseldorf, Germany

Multi-component reactions are efficient and effective methods in diversity-oriented synthesis of heterocycles. By transition metal catalyzed multi-component sequences concise syntheses of antiparasitals, marine alkaloids, and potent kinase inhibitors have been developed.

Coffee & Networking in Exhibition Hall

‘Better Compounds Faster’ – The Development and Exploitation of a Desktop Predictive Chemistry Toolkit
John Cumming, Global Programme Manager, AstraZeneca, United Kingdom

I will present the development and exploitation within AstraZeneca of a desktop predictive chemistry toolkit which delivers validated cheminformatic methods to medicinal chemist designers via a user-friendly interface. I will describe some technical and cultural challenges, and the benefits this initiative has brought to drug discovery projects.

Approach to Quick Lead Optimization Including Physicochemical and ADME Profiling
Pranas Japertas, Director, ACD Labs Inc, Lithuania

The talk will focus on a case study showing how inter-related physicochemical properties of lead compounds can be modified to improve ADME properties such as drug delivery across the blood brain barrier, using a novel software tool ACD/Structure Design Suite.

Lunch & Networking in Exhibition Hall

Poster Session

Targeted Nanomedicines: From Design to Clinical Application
Gert Storm, Professor, University of Utrecht, Netherlands

This lecture will focus on the impact of nanotechnology on targeted delivery of anticancer and anti-inflammatory agents, with some selected research activities ongoing in my laboratory and embedded in the EC-sponsored (FP6) MEDITRANS project (www.meditrans-ip.net) on targeted nanomedicines.

Chemogenomic Discovery of the First Selective Allosteric Antagonists at the GPRC6A Receptor
Hans Bräuner-Osborne, Professor, University of Copenhagen, Denmark

The GPRC6A receptor is a recently deorphanised G protein-coupled receptor with unknown physiological function(s). Here we present the first selective antagonists discovered using a chemogenomic approach of inter-GPCR-family ligand inference.

Coffee & Networking in Exhibition Hall

Chemogenomics-Based Discovery of Novel Pyruvate Kinase Inhibitors for Methicillin-Resistant Staphylococcus aureus (MRSA)
Artem Cherkasov, Associate Professor, University of British Columbia, Canada

We have recently mapped protein interaction networks of methicillin-resistant Staphylococcus aureus (MRSA). This revealed that the network exhibits scale-free organization with characteristic presence of highly-connected hub proteins that are critical for network integrity and stability. Here we report identification of inhibitors for one such MRSA hub - staphylococcal pyruvate kinase (PK) which are highly selective relative to the mammalian homologs. Computer-aided drug design was utilized to identify several selective, low nanomolar inhibitors for the MRSA PK. Two experimentally resolved structures of tetrameric MRSA PK co-crystallized with the developed antagonists revealed critical details of their inhibitory binding to the interface between the PK subunits. This newly described intra-unit pocket is not present in otherwise highly similar human orthologs and can be effectively utilized for selective inhibition of bacterial protein. Considering a notable lack of recent reports on novel and validated antibacterial targets, the results of the current study may provide a valuable target for development of a new generation of antimicrobial drugs.

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