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Drug Design & Medicinal Chemistry Conference

  November 12, 2013  
GTC, Berlin

Day 1 - Thursday, May 8, 2014


Check In & Registration



Welcome & Opening Remarks



Rising Targets: Epigenetics







Speaker TBA, Epizyme



Targeting Protein Methyltransferases at the SGC: Screening Libraries, Protein Structures and Chemical Probes


Matthieu Shapira, Associate Professor, University of Toronto



Stefan Knapp, Professor, University of Oxford



Morning Networking & Coffee Break

Rising Targets: Protein-Protein Interactions


Olivier Sperandio, Drug Designer, Protein-Protein Interactions, INSERM France



Computationally Guided Discovery and Development of non-LBP Novel Androgen Receptor Small Molecule Antagonists - Improving Treatment of Prostate Cancer


Darren Fayne, Senior Research Fellow, Trinity College Dublin


Prolonged treatment of prostate cancer (PCa) leads to developed resistance so alternative therapies are urgently required. By developing compounds which interact with the androgen receptor (AR) distant from the endogenous dihydrotestosterone binding site and block co-activator recruitment it is possible to overcome this resistance regardless of the AR mutation status. Three recently published papers [PMID: 22280402, 22853713 and 23834240] detailing our compounds demonstrate non-ligand binding pocket (LBP) AR affinity, selectivity over other nuclear receptors and low toxicity, point to the viability of an alternative approach to classical PCa therapy.
My talk will detail the computational screening and design approaches applied, discuss SAR around the lead series and give an overview of the biological assay data.


Christian Ottmann, Associate Professor, Biomedical Engineering, Technische Universiteit Eindhoven



Lunch on Your Own

Rising Targets in the Ubiquitin System


Ingrid Wertz, Scientist and Project Team Leader, Department of Early Discovery Biochemistry, Genentech



Stig Linder, Professor, Experimental Oncology, Vice Chairman, Oncology and Pathology, Karolinska Institute; Adjunct Professor,  Molecular Oncology, Medical Sciences, Uppsala University



Anjanabha Saha, Senior Scientist, Proteostasis Therapeutics Inc.,



 PANEL DISCUSSION: Establishing Academic Drug Discovery Centers



Afternoon Networking & Coffee Break



New Drug Delivery Systems


Paul Polakis, Director, Staff Scientist, Discovery Oncology, Genentech



Éric Marsault, Professor, Pharmacology, Université de Sherbrooke



Daniel Obrecht, Co-Founder & Chief Scientific Officer, Polyphor



Antimo Gioiello, Assistant Professor, Pharmaceutical Sciences, University of Perugia



Oral Presentations from Exemplary Submitted Abstracts


To be considered for an oral presentation, please submit an abstract here by April 8, 2014. Selected presentations will be based on quality of abstract and availability. Presentation slots fill up fast so please submit your abstract ASAP.



Evening Networking Reception


Day 1Day 2


Day 2 - Friday, May 9, 2014




Opening Remarks

Modern Technologies in Medicinal Chemistry


Thomas Franch, Chief Scientific Officer,  Nuevolution A/S



Halogen Bonding – Principles and Applications in Drug Discovery


Frank Boeckler, Professor, Medicinal Chemistry & Drug Design, Eberhard Karls Universität Tübingen


Molecular interactions embody the dialog between chemistry and biology. A thorough understanding of the applicability and limitations of molecular interactions is the basis for success and innovation in drug discovery. Halogen bonding has recently experienced a renaissance, gaining increased recognition as an important and useful molecular interaction in the life sciences. Halogen bonds are favorable, fairly directional interactions between an electropositive region on the halogen, the ?-hole, and a number of different nucleophilic binding partners. I will illustrate the nature, strength, tunability, and preferred geometry of halogen bonds and highlight, how insights gained by first principle calculations can be transformed into molecular design strategies and algorithms. A new experimental approach for studying halogen bonds is the concept of halogen-enriched fragment libraries (HEFLibs). These libraries consist of unique chemical probes of low molecular complexity and high diversity. They facilitate the identification of favorable halogen bonds by sharing the advantages of classical fragment-based screening. Besides providing insights into the nature and applicability of halogen bonding, the use of HEFLibs also provides smart starting points for hit-to-lead evolution.



Jesús Alcázar, Senior Scientist, Janssen



Gisbert Schneider, Professor, Institute of Pharmaceutical Sciences, ETH Zürich



Helena Danielson, Professor of Biochemistry, Uppsala University



Morning Networking & Coffee Break

Novel Computational Methods


Data-Driven Medicinal Chemistry in the Era of Big-Data


Scott Lusher, Director, Applied eScience, Netherlands eScience Center


Science, and the way we undertake research is changing. The current scale of data-generation is providing incredible opportunities for data-driven research, with the potential to transform our current practices. The exploitation of so-called “Big-data” will allow us to undertake research projects never previously possible, but should also stimulate a re-evaluation of all our data practices. Data-driven medicinal chemistry approaches have the potential to improve decision making in drug discovery projects provided all researchers embrace the role of data-scientist and uncover the meaningful relationships and patterns in available data. This represents the latest evolution of medicinal chemistry.

• Medicinal chemistry, like other scientific disciplines, is the subject of increased data generation which provides new opportunities for innovation and discovery.
• Combinations of technical developments and behavioural changes are required for medicinal chemists to exploit the potential benefits of the big-data era.
• Successful medicinal chemists will increasingly be those that further embrace the role of data-scientist.
• All scientific disciplines, including medicinal chemistry, are the subject of a revolution as data is generated at unprecedented rates and its analysis and exploitation become increasingly fundamental to innovation.


Gerhard Ecker, Professor, Medicinal Chemistry, University of Vienna



Gisbert Schneider, Professor, Institute of Pharmaceutical Sciences, ETH Zürich



Lunch Provided by GTC



Using Bioactivity Databases and Computer Algorithms for Target Deconvolution and Compound Design


Andreas Bender, Lecturer for Molecular Informatics and Drug Design, University of Cambridge


More and more chemical and biological information is becoming available, both in public databases as well as in company repositories. However, how to make use of this information in chemical biology and drug discovery settings is much less clear. In this work, we will discuss how chemical and biological information from different domains – such as compound bioactivity data, pathway annotations from the bioinformatics domain, and gene expression data – can be used for a variety of purposes, such as the mode-of-action analysis from phenotypic readouts, anticipating compound toxicities in early discovery, and for designing and selecting compound with the desired bioactivities. We will show that cheminformatics algorithms trained on large chemogenomics databases can be employed to support target deconvolution in high-content screening as well as organism-based screens using e.g. Xenopus laevis as well as phenotypic data obtained from rat models. When anticipating compound adverse compound properties early on, we will show than gene expression data can be used for this purpose; however, how to generate and analyze data is very much case-dependent. Relating to compound design and selection, we can employ both bioactivity-driven approaches as well as gene expression based resources, and examples of both will be presented. Hence, overall, while the chemical and biological data available currently is very diverse, we are able to show that it can already be used successfully for understanding the mode of action of compounds, anticipating their toxicities early on in discovery, and designing and selecting novel chemical matter to modulate biology.


Anna Vulpetti, Senior Investigator, Novartis

2:05Antibody Drug Conjugates as Cancer Therapeutics


Paula Petrone, Scientist, Roche


Appending highly potent cytotoxic compounds to antibodies enables the specific delivery of chemotherapeutics to tumor cells. Recent advances in antibody drug conjugate (ADC) technology including linker chemistry, new payloads and site directed conjugation will be discussed along with early clinical results for selected ADCs.



Novel Computational Tools for Discovering Compounds for Difficult Targets


Alexander Dömling, Professor, Drug Design, University of Groningen



Closing Remarks & Conference Concludes

Organized by: GTCbio
Invited Speakers:
Jesús Alcázar
Senior Scientist


Andreas Bender
Lecturer for Molecular Informatics and Drug Design
University of Cambridge


Frank Boeckler
Professor, Medicinal Chemistry & Drug Design
Eberhard Karls Universität Tübingen


Helena Danielson
Professor of Biochemistry
Uppsala University


Alexander Dömling
Professor, Department of Drug Design
University of Groningen


Gerhard Ecker
Professor, Department of Medicinal Chemistry
University of Vienna


Darren Fayne
Senior Research Fellow
Trinity College Dublin


Thomas Franch
Chief Scientific Officer
Nuevolution A/S


Antimo Gioiello
Assistant Professor, Department of Pharmaceutical Sciences
University of Perugia


Nils Jakob Vest Hansen
Vipergen ApS


Stefan Knapp
University of Oxford


Daniel Kuhn
Computational Chemist
Merck KG


Stig Linder
Professor of Experimental Oncology, Vice Chairman of the Department of Oncology and Pathology
Karolinska Institute


Scott Lusher
Director, Applied eScience
Netherlands eScience Center


Éric Marsault
Professor, Department of Pharmacology
Université de Sherbrooke


Daniel Obrecht 
Co-Founder & Chief Scientific Officer


Christian Ottmann 
Associate Professor, Biomedical Engineering
Technische Universiteit Eindhoven


Paula Petrone


Paul Polakis
Director, Staff Scientist, Discovery Oncology


Anjanabha Saha
Senior Scientist
Proteostasis Therapeutics


Matthieu Schapira
Associate Professor
University of Toronto


Gisbert Schneider
Professor, Institute of Pharmaceutical Sciences
ETH Zürich


Olivier Sperandio 
Drug Designer, Protein-Protein Interactions


Anna Vulpetti
Senior Investigator


Ingrid Wertz
Scientist and Project Team Leader, Department of Early Discovery Biochemistry
Deadline for Abstracts: April 8, 2014
Registration: please go to https://www.gtcbio.com/register/medchem to register
E-mail: customerservices@gtcbio.com
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