Drug design is a complex and lengthly process that can only yield successful results using a plethora of different experimental and computational methods. Many researchers work in Berlin at universities, research facilities and industry in the field of drug design or in neighboring disciplines.
struc2drug is a bimonthly seminar series promoting the exchange between researchers in the interdisciplinary field of structural biology and drug development in Berlin.
- Bring together researchers from diverse disciplines of structural biology and drug design.
- Learn about different steps and methods involved in drug development.
- Create an interdisciplinary environment to think about upcoming challenges and possible solution.
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2020.07.23 (online only!)
- Speakers: Magdalena Schacherl & Amal Hassan (Charité)
- Title: Nanobodies in structural biology and therapy
- Abstract: Nanobodies are versatile tools for structural biology and promising next-generation biodrugs. In this seminar, we will hear two talks on how the production and usage of nanobodies can facilitate protein structure determination and drug discovery. First, Magdalena Schacherl will introduce nanobodies and explain their use for structural biology research as well as their potential and application as therapeutics. Second, Amal Hassan will present her complex structure of the specific nanobody Nb11 with Gelsolin (GSN), a soluble protein responsible for a familial degenerative disease (AGel amyloidosis), solved at 1.9 Å resolution. This structural information, together with biochemical and biophysical studies, helped to decipher the pathological mechanism of a GSN disease-mutant.
The link to the meeting will be the following:
· Click here to open the videocall
· Meeting number: 121 880 2986
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You can also join via:
· Video system: firstname.lastname@example.org
· Telephone: +49-619-6781-9736 Germany Toll
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More information on Webex can be found here.
- Speakers: Jérémie Mortier & Floriane Montanari (Bayer)
- Title: Computational Chemistry in Industry
- Abstract: Computational methods are employed in numerous ways in early drug development. In this seminar, we present two examples of how such methods are applied at Bayer to develop novel drugs. First, Jérémie Mortier will present an early synergistic research project applying computational molecular design to medicinal chemistry, in order to find drugs for KRAS. Since the discovery of the druggable allosteric binding site containing the G12C mutation, KRAS has attracted a lot of attention in oncology research and is now one of the most-studied anticancer targets. In the second talk, Floriane Montanari will explain how pharmacokinetic properties are predicted as part of the routine toolbox at Bayer. She discusses the continuous and reversible representation of compounds as SMILES and the application of deep learning methods to effectively predict physico-chemical properties of compounds in a multitask fashion.
- Speakers: Martha Sommer (Charité) & Marcel Bermudez (FU)
- Title: Mechanistic Insights in GPCR Signal Transduction
- Abstract: The importance of G protein-coupled receptor (GPCR) signal transduction research for medicine and human health cannot be overstated. While the field has undergone a revolution of understanding thanks to many technical advancements, GPCR signal transduction as a whole is not fully understood. Notably, potentially misleading paradigms regarding the complexities of GPCR signal transduction must be re-evaluated. In this seminar, we will present two research perspectives on GPCR signal transduction: 1) Ligand-dependent modulation of GPCR activity, including phenomena like partial agonism and biased signaling, and 2) Revisioning how GPCRs recruit, activate and bind their regulatory arrestin proteins. The seminar will conclude with a brief introduction of ERNEST, an EU-funded COST Action (consortium) focused on a holistic understanding of GPCR signal transduction and tackling the unresolved issues in the field.
- Speakers: Rainer Nikolay (Charité) & Theresa Noonan (FU)
- Title: Ribosomal Biogenesis - a new Target for Antibiotics
- Abstract: Ribosome Biogenesis: First, we will give an introduction how ribosomal subunits are produced by bacterial cells in a process known as ribosome biogenesis. During this process, ribosomal subunits are assembled in a stepwise manner. Highly resolved structural snapshots of intermediate states occurring along this pathway are available for Computer-aided Drug Design. Compounds with Antibiotic Potential: Furthermore, we will present our approach involving the structure based computational search for compounds interfering with the biogenesis of bacterial ribosomes. We will introduce some methods used in Computer-aided Drug Design, and describe how we used these along the journey from identifying suitable protein targets to identifying potential hits.
- Speakers: Dennis Kwiatkowski & Nicolas Heyder (Charité)
- Title: Flyin’ high - Mass Spectrometry, GPCRs and Recreational Drugs
- Abstract: Why scientist needed LSD and THC to understand GPCRs: Structural breakthroughs in GPCR structural biology are based on the usage of high affinity ligands. Recent advances in structure determination have accumulated in a wave of GPCR structures. We would like you to be a part of a joined excursion through the scientific usage of recreational drugs.
- Speakers: Sasa Petrovic (MDC) & Ferdinand Krupp (Charité)
- Title: Structure Elucidation: X-ray Crystallography & Cryo Electron Microscopy
- Abstract: Structural determination is an important step during drug development, allowing the characterization of target proteins, protein-ligand complexes and forming the basis for CADD methods. In this lecture, we will introduce two major methods and discuss their advantages, disadvantages and complementarity. In the first part, X-ray crystallography is presented as the major method to solve protein structures in a high-throughput manner. In the second part, cryo electron microscopy is highlighted, which is used to elucidate structures of large and flexible biomolecules.
- Speakers: Yelena Mostinski (FMP Berlin) & Marcel Bermudez (FU Berlin)
- Title: Finding Small Organic Molecules - From Synthesis to In Silico Screening
- Abstract: Small organic molecules (SOMs) represent by far the main group of pharmaceuticals and are of utmost importance as tools for pharma- cological studies and structural biology. In this lecture, we will discuss the relevance of SOMs from two perspectives. In the first part, we highlight the role of synthesis-driven approaches for the identification of primary candidates, target identification, hit-to-lead and lead optimization. The second part will focus on three-dimensional pharmacophores as a computational approach to discover novel SOMs and mechanistically understand their bioactivity.
- Speakers: Ferdinand Krupp (Charité, AG Spahn) & Dominique Sydow (Charité, AG Volkamer)
- Title: Drug Development: Past, Present & Future
- Abstract: The first use of drugs for medical and recreational reasons reaches back to the roots of humans. In this first talk of our seminar series struc2drug, we will give a brief overview of the usage of healing substances ranging from ancient Egypt, over the first identification of active compounds in the 18th century to modern drug discovery strategies. We will introduce the main steps of drug development, including computational and experimental methods, which will serve as topics for future talks in this seminar series. Additionally, we invite you to discuss with us your expectations and interests regarding topics and methods to be covered.