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International School of Crystallography - Erice

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Ettore Majorana Foundation and Centre for Scientific Culture
President: Professor Antonino Zichichi

INTERNATIONAL SCHOOL of CRYSTALLOGRAPHY

Director: Sir Tom Blundell, FRS FMedSci

55th Course:

STRUCTURAL DRUG DESIGN 2020: BIOLOGY, CHEMISTRY AND COMPUTERS

Erice 29 May - 6 June 2020

Structural Drug Design 2020 Logo

Directors of the course:

G. Scapin

G. Scapin

MSD, Kenilworth, NJ, USA

C. Deane

C. Deane

Oxford University, UK

F. von Delft

F. von Delft

Diamond and Oxford University, UK

Apply now!

Application deadline 30 November 2019


PURPOSE OF THE COURSE

The past several years have produced transformations both in the long term management of chronic diseases and in the treatment of illnesses that previously seemed intractable. Nevertheless, understanding and managing human health remains one of the most challenging aspects of our society. One fundamental problem is the lack of a full comprehension of the underlying biology of healthy and diseased states. While structural information is still applied at different stages of the drug design process, especially during drug optimization, the focus has now decisively moved earlier, to providing tools for the understanding of the disease biology. This has resulted in traditional structural biology techniques being thoroughly integrated with other disciplines, including biophysics, informatics, biology and chemistry. Because of the continuously evolving experimental and computational techniques, the success of the entire process depends on proper management of the increasing complexity, diversity and volume of data generated. The purpose of the course is to provide the students with: a) an overview of the current structural and biophysical techniques used in the field; b) the use of informatics tools in drug discovery; c) the evolving role of chemistry in drug design and biology understanding; and d) an introduction to biologics and their applications.
Several case studies will be presented to highlight the different topics. Hands-on workshops and tutorials will complement the lectures.


Sponsored by:

Hampton research Nanoimaging

Speakers

click on the name to see bio-sketches
Arnold

E. ARNOLD
Rutgers University, Piscataway, NJ, USA

Eddie Arnold

Arnold

Banci

L. BANCI
University of Florence, Florence, IT

L.Banci

Banci Lucia Banci is Professor of Chemistry at the University of Florence. She has an extensive expertise and has provided original contributions and breakthroughs in Structural Biology and in biological NMR. She has addressed and unraveled many aspects of the biology of metal ions in biological systems.
The innovative in cell NMR approach developed by Lucia Banci and her group allows for the detection of human individual proteins in living human cells with atomic level resolution. She also exploited the extensive knowledge of structural biology approaches through NMR expertise to develop an absolutely innovative approach to vaccine design, based on the knowledge of the structure of the pathogen antigens and of the interaction pattern with antibodies, to design structure-based vaccines.
Lucia Banci is one of the founders and former Director of the Center of Magnetic Resonance (CERM) of the University of Florence, which features an impressive battery of NMR spectrometers. She is the Head of the Italian Core Center of the ESFRI Research Infrastructure Instruct-ERIC, and a member of the Instruct-ERIC Executive Committee and of the Council.

Blundell

T. BLUNDELL
Department of Biochemistry at Cambridge, UK

Sir Tom Blundell

Blundell Tom Blundell is Director of Research in the Department of Biochemistry, University of Cambridge, where he was previously Sir William Dunn Professor and Chair of School of Biological Sciences between 2003 and 2009. He has previously held positions in the Universities of London, Sussex and Oxford. Tom began his research career in Oxford, working with Nobel Laureate Dorothy Hodgkin on the first structure of a protein hormone, insulin. He has made major breakthroughs on the structural and computational biology and biophysics of hormones and growth factors (insulin, glucagon, NGF, HGF, FGF), receptor activation, signal transduction and DNA repair, important in cancer, tuberculosis and familial diseases. He has produced many widely used software packages for protein modelling and design, including Modeller (~10,500 citations) and Fugue (~1200 citations), and for predicting effects of mutations on protein stability and interactions (SDM & mCSM), to understand cancer & drug resistance. He has published ~630 research papers, including ~40 in Nature and Science, and has an H-factor of 114.
Tom has developed new approaches to structure-guided and fragment-based drug discovery. In 1999 he co-founded Astex Therapeutics, an oncology company that has eight drugs in clinical trials and that was sold in 2013 as Astex Pharma to Otsuka for $886 million. In parallel in the University of Cambridge he has developed structure-guided fragment-based approaches to drug discovery for difficult targets involving multiprotein systems and protein-protein interactions. He has also been targeting Mycobacterium tuberculosis proteins as part of the Gates HIT-TB consortia, M leprae for American Leprosy Mission and M. abscessus for Cystic Fibrosis Trust, including structural and biochemical studies of resistance mutations to first-line drugs.
Tom was a member of PM Margaret Thatcher’s Advisory Council on Science & Technology (1988-1990), Founding CEO of Biotechnology and Biological Sciences Research Council, 1991-1996 (Chair 2009-2015), Chairman, Royal Commission on Environment (1998-2005), Deputy Chair of Institute of Cancer Research 2008-2015 and President of UK Science Council, 2011- 2016.

Bradley

A. BRADLEY
Exscientia, Oxford, UK

A. Bradley

Bradley Dr. Bradley is multi-disciplinary scientist in computer-aided compound design using structural data. He completed a first-class MChem in Chemistry from the University of Oxford in 2010. He carried out an interdisciplinary DPhil also at the University of Oxford on the SABS-IDC programme. During this he developed computational tools (OOMMPPAA and WONKA) for structure-based drug design - lead by the SGC Oxford (Brian Marsden) and GlaxoSmithKline (Ian Wall and Darren Green) and the University of Oxford (Charlotte Deane).
Subsequent to his DPhil he carried out a post-doc at the RCSB PDB (UC San Diego) where he worked on novel compression algorithms for macromolecules, including the MMTF file format (http://mmtf.rcsb.org/). He then worked as a Project Leader between the Oxford Chemistry department, Diamond Light Source and the SGC Oxford on the XChem project (High-throughput X-ray screening of fragments). Here he generated tools (https://fragalysis.diamond.ac.uk/) and future funding for fragment-based compound optimisation leveraging the XChem platform. Since October 2018 he has worked at Exscientia, as Head of Design Sciences, where he leverages Exscientia’s Centaur Platform for compound design and develops novel methods that will further improve the platform.

Congreve

M. CONGREVE
Heptares, Cambridge, UK

M. Congreve

Congreve Miles Congreve is Senior Vice President, Head of Drug Discovery at Sosei Heptares (Cambridge, UK) and has responsibility for creating the company’s pipeline of GPCR-targeted agents. He previously held senior medicinal chemistry positions at Astex Therapeutics and GSK. A recognised expert in structure and fragment-based drug design, he has participated in the discovery of several agents that have progressed to at least phase 2 clinical trials (to date) including AZD4635, Vofopitant, Lanabecestat, Onalespib, and Capivasertib. He is co-inventor of Ribociclib (Kisqali®) which received FDA approval as first-line treatment for HR+/HER2- metastatic breast cancer in combination with any aromatase inhibitor in March 2017 and contributed to discovery of Erdafitinib (Balversa®) which was approved by the FDA in April 2019 for treatment of locally advanced or metastatic bladder cancer. He has co-authored ~100 publications and is co-inventor of over 50 patents. His work in the area of FBDD has been highly influential, helping to establish and show the importance of the approach, including proposing the ‘Rule of 3’ for fragments. He was co-recipient of the Royal Society of Chemistry Malcolm Campbell Memorial Prize 2015 for his role in the seminal contributions to GPCR drug discovery made by Heptares.

Davis

B. DAVIS
Vernalis, Cambridge, UK

B. Davis

Davis Dr Ben Davis is a Research Fellow at Vernalis Research, a biotech company based in Cambridge UK which has been at the forefront of fragment-based approaches since 1998. An NMR spectroscopist and biophysicist by training, his research focus is developing and applying NMR and other biophysical techniques to enable drug discovery against challenging therapeutic targets and systems.
Dr Davis studied for his PhD in protein folding and ligand binding with Professor Alan Fersht at Cambridge University, and then studied small molecule interactions with a range of biomolecules by NMR. He has over 25 years’ experience of NMR and biophysics in the drug discovery industry. He has contributed to six books over the last decade and is an author on more than thirty scientific publications. He is a frequent speaker at scientific conferences and has been running FBLD and NMR training workshops since 2007.

Fleishman

S.J. FLEISHMAN
Weizmann Institute of Science, Rehovot, IL

S.J. Fleishman

Fleishman Dr. Sarel Fleishman is an assistant professor at the Weizmann Institute of Science, where his research team develops computational protein-design methodology to address challenges in biochemistry and protein engineering. As a postdoc with David Baker in Seattle (2007-2011), Sarel developed the first accurate methods for designing protein binders, culminating in the design of broad-specificity influenza inhibitors. At the Weizmann Institute (2011-), his team developed protein design methods to the level of accuracy and reliability required to design large and complex proteins such as enzymes, antibodies, and vaccine immunogens. The team recently developed a fully automated method, called PROSS, for dramatically improving the stability and expressibility of recalcitrant proteins and several design methods for improving affinity, specificity, and catalytic rates in antibodies and enzymes. Current focuses include developing methods for designing large repertoires comprising millions of enzymes or antibodies for one-shot isolation of highly active, specific, and stable binders, inhibitors, or enzymes. Among Sarel’s academic awards were the Clore Ph.D. Fellowship (2003-2006), the ScienceMagazine award for a young molecular biologist (2008), a postdoctoral fellowship (2006-2009) and a career-development award (2012-2015) from the Human Frontier Science Program, European Research Council Starting and Consolidator Grants (ongoing), the Alon Fellowship, the Henri Gutwirth Prize, and the Weizmann Scientific Council Award.

Fraser

J. FRASER
UCSF, San Francisco, CA, USA

J. Fraser

Fraser James Fraser was an undergraduate at McGill University in Montreal, Canada. He moved to California in 2005 for his PhD in Molecular and Cellular Biology at UC Berkeley. There, he worked with Tom Alber creating biophysical methods to characterize protein side chain flexibility in high resolution X-ray electron density maps to reveal the structural basis for critical functional motions in enzymes. Near the end of his PhD, he was an EMBO Visiting Short-Term Fellow in Dan Tawfik’s lab at the Weizmann Institute in Israel. Concurrently, he authored the problems and solutions manual for the physical chemistry textbook The Molecules of Life by John Kuriyan, Boyana Konforti, and David Wemmer. In 2011, James started his independent career as a UCSF. He is currently an Associate Professor in the Dept. of Bioengineering and Therapeutic Sciences. He is also a Consulting Professor in Photon Science at the Stanford SLAC National Laboratory and a Faculty Scientist at Lawrence Berkeley National Lab. The long-term goals of his lab's research program are to understand how protein conformational ensembles are reshaped by perturbations and to quantify how these perturbations impact protein function and organismal fitness. James is a recipient of the NIH Early Independence Award, a Pew Scholar Award, a Searle Scholar Award, and a Packard Fellowship. He is an ardent supporter of open science and publishing practices, primarily through the preprint advocacy group ASAPbio.

Jacob

S. JACOB
Novartis, Basel, CH

S. Jacob

Jacob Sandra Jacob is executive director and head of Protein Sciences in the Chemical Biology and Therapeutics department of the Novartis Institutes for BioMedical Research in Basel, Switzerland. Her group works mainly in hit/lead discovery and optimization doing protein production of soluble and membrane proteins and using X-ray, EM, NMR and other biophysical methods to find and characterize interactions of ligands with proteins and RNA. Sandra is recognized for her expertise in kinase inhibition and her work has resulted in the discovery of Tasigna, a drug for the treatment of Chronic Myelogenous Leukemia. She is a driver of novel approaches for target modulation, the most recent examples being non-ATP site inhibitors of kinases. She studied Chemistry at the University of Melbourne in Australia and followed this up with a Ph.D. using protein crystallography at the St. Vincent’s Institute of Medical research in Melbourne. She joined Ciba Geigy, now Novartis, after studies including lipocalins at Uppsala University in Sweden and focusing on membrane proteins at the University of Basel..

G. KLEBE
Marburg University, Marburg, DE

Klebe

G. Klebe

Klebe Focus of our research is directed toward the understanding of protein-ligand interactions, including chemical synthesis, microcalorimetry, molecular biology, crystallography, bioinformatics and software development. Internationally recognized software tools such as CoMSIA, AFMoC, DrugScore, Relibase/Cavbase or MOBILE have been developed in our laboratory. Several drug discovery projects concentrate on the discovery of leads for neglected and poverty-related disease targets. To obtain better insight into affinity and selectivity determining features fundamental research is performed on serine and aspartyl proteases, aldose/aldehyde reductase and several kinases and hydrolases. Gerhard Klebe studied chemistry at the University of Frankfurt/M, Germany, and obtained his doctorate in physical chemistry. After postdoctoral positions in crystallography (Grenoble, CNRS and ILL, France, and Univ. of Berne, Switzerland) he was responsible for molecular modeling and crystallography at BASF-AG in Ludwigshafen, Germany. In 1996 he moved to Philipps-University of Marburg, Germany, to take a professorship in Pharmaceutical Chemistry. In 2005 he refused an offer from ETH Zürich, for a chair in Pharmaceutical Chemistry, serves on the editorial board of several journals, was member of the Board of Governors of the CCDC and the advisory board of the Leibniz-Institute FMP in Berlin. He has written a text book on Drug Design which appeared either in the German and English language. In 2011 the research of his group was awarded an ERC Advanced Grant by the European Research Council on the "Chemogenomic profiling of drug-protein binding by shape, enthalpy/entropy and interaction kinetics" with particular emphasis to understand the influence of water on ligand binding. Presently, his groups installs together with scientists at Bessy, HZB Berlin, a crystallography-based fragment screening beamline facility. From his group more than 370 scientific papers and more than 1000 PDB entries have emerged. He organized in two years frequency an International Workshop on New Approaches in Drug Discovery and Design and work a textbook on drug design.

C. LESBURG
MSD, Boston, MA, USA

Lesburg

C. Lesburg

Lesburg Charles Lesburg received his A.B. in Chemistry from Harvard College in 1991, and a Ph.D. in Biological Chemistry from the University of Pennsylvania in 1997, having trained in the laboratory of Prof. David W. Christianson. There he studied structure-function relationships in mutants of carbonic anhydrase II in collaboration with the laboratory of Prof. Carol Fierke and also kicked off a fruitful collaboration with the laboratory of Prof. David Cane studying sesquiterpene synthases. Employed at the Schering-Plough Research Institute in Kenilworth NJ, he published the first structure of the RNA-dependent RNA polymerase from hepatitis C virus, and subsequently contributed to a series of drug discovery programs as well as structural studies of pregnane X receptor, a common off-target metabolic liability for drug progression. After the acquisition by Merck & Co., he moved in 2013 to the Merck Research Laboratories site in Boston MA to enhance the drug discovery efforts with local structural expertise and has been involved in many programs – mainly concerning oncology and immunology – including identification and optimization of small molecule inhibitors and agonists, as well as peptides and oligonucleotides. He remains passionate about the development and use of computational tools for the organization and dissemination of macromolecular structural information, from experiment to analysis. Since 2005, Dr. Lesburg has served on the board (and as Chair from 2007 to 2009) of the Industrial Macromolecular Crystallographic Association, a consortium dedicated to the funding and operation of synchrotron X-ray beamlines to support its membership.

G. McGAUGHEY
Vertex, Boston, MA, USA

McGaughey

G. McGaughey

McGaughey Georgia McGaughey is the Senior Director of the global Modeling & Informatics group at Vertex Pharmaceuticals Inc., comprised of molecular modeling, informatics and methods development. Through her twenty-year career in pharmaceuticals (Wyeth, Merck, Vertex) Georgia has contributed to the invention and advancement of several clinical candidates and marketed medicines (e.g. BACE, orexin, PDE10, CFTR and KDR) and has contributed to more than 100 publications and presentations. She is a past member of the editorial advisory board for the Journal of Medicinal Chemistry and participant of multiple study sections for the NIH. Currently, she volunteers in the Boston scientific community through mentorship with high school and college students, is an editorial board member of the Journal of Chemical Information and Modeling, serves on Silent Spring Institute’s board and is a member of the Scientific Advisory Board for the Cambridge Crystallographic Data Centre (CCDC). Georgia earned her B.S. degree in chemistry from Kennesaw State College and her Ph.D in physical chemistry from the University of Georgia. She carried out her post-doctoral studies with focus on electronic structure theory at Colorado State University. She is also an avid runner and plays the piano.

O. OBREZANOVA
Lonza, Manchester, UK

Obrezanova

O. Obrezanova

Obrezanova

J. PETERSEN
AstraZeneca, Goeteborg, SE

Petersen

J. Petersen

Petersen Dr. Jens Petersen is an Associate Principal Scientist and structural biologist From Astrazeneca in Gothenburg. He graduated from the University of Copenhagen where he was involved in establishing the first group in X-ray crystallography and carried out structural studies on plant peroxidases. He did his postdoc with Prof Michael N.G. James at the University of Alberta where he carried out studies on viral proteases and protease inhibitors. Since 1999 he has been working within the Structure, Biophysics and Fragments department in Astrazeneca in Gothenburg. He is an expert within structural biology and structure based drug design with specific target class expertise within nuclear hormone receptors, proteases and lipid kinases. He has co-authored more than 30 papers, patents, posters and presentations.

S. RINIKER
ETH, Zurich, CH

Riniker

S. Riniker

Riniker Sereina Riniker completed her Master’s degree in chemistry at ETH Zurich in 2008. After an internship in the research department of Givaudan AG and a research stay at the University of California Berkeley, she returned in 2009 to ETH Zurich to obtain a PhD in molecular dynamics simulations. From 2012 to 2014, she held a postdoctoral position in cheminformatics at the Novartis Institutes for BioMedical Research in Basel and Cambridge, Massachusetts.
Since June 2014, Sereina Riniker is an Assistant Professor (with tenure track) of Computational Chemistry at the Department of Chemistry and Applied Biosciences at ETH Zurich.

J. TAUNTON
UCSF, San Francisco, CA, USA

Taunton

J. Taunton

Taunton

R. WADE
Heidelberg University, Heidelberg, DE

Wade

R. Wade

Wade

J. WILLIAMS
City of Hope, Duarte, CA, USA

Williams

J. Williams

Williams


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Giovanna Scapin

Scapin Giovanna Scapin graduated Magna cum Laude in 1985 from Padova University (Italy) with a degree in Organic Chemistry. In 1989 she received her PhD in Organic Chemistry from the same university with a thesis in Structural Biology. In February 1990 Giovanna joined the laboratory of Dr. James C. Sacchettini at the Albert Einstein College of Medicine, Bronx (NY), as postdoctoral fellow, and subsequently as Instructor. Her interest was initially for a class of small fatty acid binding proteins that had been related to obesity and diabetes. Subsequently most of her work was involved in bacterial enzymes that could be used as target for the design of novel antibiotics. During the 6 years Giovanna spent there, she mentored several graduated students and post-doctoral fellows.
In 1997 Giovanna joined Merck and Co., Inc, where she was involved in several drug discovery projects, providing structural biology support for diabetes, inflammation and oncology targets. Her more recent work focused on the diabetes target DPP-4, on novel antimicrobial targets, and on the structure-function of antibodies. After spending 18 month as embedded scientist at the New York Structural Biology Center – Simons Electron Microscopy Center to learn hands-on single particle CryoEM, since the spring of 2018 Giovanna is back full time at Merck, where she established a new cryoEM facility.
Publication list: here
LinkedIn profile: here

Charlotte Deane

Deane Charlotte Deane is Professor of Structural Bioinformatics in the Department of Statistics at the University of Oxford. She did her undergraduate degree at University College, Oxford and received her PhD from the University of Cambridge. She then moved to UCLA on a Wellcome Trust Research Fellowship and took up a group leader position in Oxford in 2002. Since then she has set up and directed an MSc programme as well as two Centres for Doctoral Training. She is currently the director of the Sustainable Approaches to Biomedical Sciences Centre for Doctoral training. This is an open innovation EPSRC/MRC and industry funded centre, with over twenty partner companies.
Charlotte also leads the Oxford Protein Informatics group, a research group of over 20 people working on diverse problems across protein structure, immunoinformatics, interaction networks and small molecule drug discovery. Her work combines both theoretical and empirical analysis with special interests in artificial intelligence. This involves close collaborations with experimentalists in both academia and industry in the design of experiments to leverage the power of computation for biological insight.
Her work focusses on the development of novel algorithms, tools and databases all of which are openly available to the community. Examples include SAbDab, SAbPred, PanDDA and MEMOIR. These tools are widely used web resources (SAbDab alone has over 500 unique users a month) and are also part of several Pharma drug discovery pipelines, including GSK, Roche, Medimmune, Kymab, Iontas, Lonza and UCB.
Website: opig.stats.ox.ac.uk

Frank Von Delft

Delft Frank von Delft is Professor of Structural Chemical Biology at the University of Oxford, where he heads the Protein Crystallography group of the Structural Genomics Consortium; and Principal Beamline Scientist at Diamond Light Source, head of the I04-1 experimental station and the associated XChem programme for fragment screening. He is also Visiting Professor at the Department of Biochemistry at the University of Johannesburg. After studying biochemistry, chemistry and applied mathematics in Bloemfontein, South Africa, he completed his PhD in crystallography at Cambridge under Tom Blundell, followed by postdoctoral work in high-throughput crystallography at the JCSG in San Diego at the Scripps Institute, as well as Syrrx, Inc.
As structural biologist, he is seeking to reshape how protein structure determination transforms rational drug design, by developing and making the new methodologies and tools available through platforms and products to ensure they are widely and routinely used by researchers world-wide. His long-term programme is to shrink by two orders of magnitude the time and cost required to develop small molecule inhibitors, by combining national facilities, artificial intelligence, robotics and cloud-based open access science, in order to make the bespoke design of inhibitors a consistently cheap, fast and widely-used approach in biology and medicine.
He leads three research facilities that serve large user communities, are critical to multiple large, international research networks, and provide the outlet for wide-spread use of my methodologies. At Oxford for the Structural Genomics Consortium (SGC), he run the crystallography infrastructure that serves 100s of researchers. At Diamond Light Source, beamline I04-1 is used by at least 100 crystallography groups annually, and the world-first XChem facility seeds 30 academic and industrial drug discovery experiments annually with high-quality data. He has authored or co-authored over 100 publications, and he is co-applicant on several large international initiatives totalling over £70m.