18th Annual European User Meeting, Rome, Italy
We are pleased to welcome you to the Schrödinger 18th Annual European User Meeting, to be held September 26th - 28th, 2018 at the Grand Hotel Plaza in Rome, Italy.
Continuing the tradition of excellent scientific discourse, this year's meeting will include workshops and presentations from users in industry and academia. There will also be opportunities to discuss and network with experts in the field of computational chemistry. If you would like an example of what to expect, please click here to view last years agenda.
Following positive feedback, this year we'll be hosting another panel discussion on "Drug Discovery Design Process - Opportunities for Process Reengineering?"
Agenda
Wednesday, September 26
08:30 - 09:00 | Registration |
09:00 - 09:15 | Welcome and Opening Thomas Steinbrecher, Schrödinger |
09:15 - 10:15 | Workshop 1: The Drug Designer's Toolkit of QM Methods: Understanding pKa, reactivity, tautomer stability, and more on an ab initio level (part 1) [read more] Stephan Ehrlich, Schrödinger Quantum chemistry is an invaluable addition to the modeler’s toolbox: it addresses problems that cannot be treated by classical molecular mechanics, be it because of accuracy, or because classical methods just can not describe the process. However, QM methods are often deemed computationally expensive and difficult to use. The workshop will explore established tools as well as new developments in Schrödinger’s fast and accessible QM toolkit:
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10:15 - 10:45 | Coffee Break |
10:45 - 11:45 | Workshop 1: The Drug Designer's Toolkit of QM Methods: Understanding pKa, reactivity, tautomer stability, and more on an ab initio level (part 2) |
12:00 - 13:30 | Lunch |
13:30 - 15:30 | Workshop 2: Using Python within Maestro: An introduction for non-programmers [read more] Katalin Phimister and Davide Branduardi, Schrödinger In this workshop we will explore interactive Python (iPython) within the Maestro interface. The purpose will be to demonstrate how to capitalise on Maestro’s existing functionalities, and provide some useful starting points for non-programmers with many references to documentation. Scripting experience, although beneficial, is not required. You will learn how to:
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15:30 - 16:00 | Coffee Break and Poster Session |
16:00 - 18:00 | Workshop 3: Flexible Compound Library Enumerations: Expanding hits into novel chemical space [read more] Tatjana Braun and Preeyantee Ghosh, Schrödinger Exploration of chemical space is an integral part of drug discovery, and in this workshop we will explore Schrödinger's latest enumeration capabilities. We will show how they can support you in various design objectives ranging from R-group or core optimization, to finding bioisosteres and expanding chemical space prior to virtual screening campaigns.
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18:00 - 18:30 | Break |
18:30 - 22:00 | Networking Dinner |
Thursday, September 27
08:45 - 10:30 | Workshop 4: Modelling Covalent Inhibitors: From ligand binding to free energy predictions [read more] Thomas Steinbrecher and Preeyantee Ghosh, Schrödinger Covalent ligands remain an interesting niche area for drug design applications. The covalent ligand-receptor bond traditionally poses difficulties for many modelling tools, but the questions asked remain the same: screening of libraries for promising compounds, ranking them by potency and ligand property predictions. In this workshop, we will follow a case study of covalent ligand design including free energy scoring.
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10:30 - 11:00 | Coffee Break |
11:00 - 11:05 | Introduction to Presentations Jörg Weiser, Schrödinger |
11:05 - 11:35 | Barbara Garofalo, Angelini Combined computational approaches in the discovery and optimization of novel bacterial topoisomerase inhibitors |
11:35 - 12:05 | Agostino Bruno, IFOM Application of a Hybrid Covalent Docking/QM Protocol to Prioritize Covalent Inhibitors |
12:05 - 13:30 | Lunch |
13:30 - 14:00 | Bruck Taddese, MedImmune Applications of Current Computational Tools for Antibody Development |
14:00 - 14:30 | Anke Steinmetz, Sanofi In silico property predictions of therapeutic antibodies |
14:30 - 15:00 | Chris de Graaf, Heptares Crafted Structure-Based GPCR Drug Design |
15:00 - 15:30 | Gerhard Hessler, Sanofi Optimization of biological activity and biophysical properties of proteins and peptide |
15:30 - 16:00 | Coffee Break and Poster Session |
16:00 - 16:30 | Vineet Pande, Janssen Structure-based design of nucleoside spiroamines as PRMT5 inhibitors |
16:30 - 17:00 | Sander Nabuurs, LeadPharma Hit identification strategies in a small biotech |
17:00 - 17:30 | Mario Lobell, Bayer Two Superheroes in Battle? WaterMap versus FEP+ |
17:30 - 18:15 | Robert Abel, Schrödinger Accelerating Drug Discovery with Advanced Computational Modeling and Artificial Intelligence |
19:00 - 22:00 | eUGM Dinner |
Friday, September 28
09:00 - 09:30 | Gary Tresadern, Janssen Exploring free energy calculations at Janssen |
09:30 - 10:30 | Richard Friesner, Columbia University IFD+, WScore, and FEP+ for Biologics |
10:30 - 11:00 | Coffee Break |
11:00 - 11:45 | Keynote Lecture: Darren Green, GlaxoSmithKline Quantitation and the Lead Optimization Process |
11:45 - 12:30 | Panel Discussion: Drug Discovery Design Process - Opportunities for Process Reengineering? Panelists: - Rosa Buonfiglio, Senior Scientist, Computational Chemistry, Angelini, Rome - Darren Green, Director of Molecular Design, GlaxoSmithKline, Stevenage, UK - Gerhard Hessler, Head of Small Molecular Design, Sanofi, Frankfurt - Herman Van Vlijmen, Senior Director, Computational Chemistry, Janssen, Beerse - David Wilson, Senior Director & Global Head, Oncology Medicinal Chemistry, AstraZeneca, Cambridge, UK - Jörg Weiser, Managing Director, Schrödinger |
12:30 - 14:00 | Lunch & Final Discussions |
End of 2018 European User Group Meeting |
*Please Note: The agenda is subject to change
Poster Submissions
- Poster submissions are welcome for review by e-mailing the title and short abstract directly to the UGM Team:
Registration
Registration for the 18th Annual European User Meeting has now closed.
Please note: The event will begin at 9:00am on Wednesday, September 26th; this is a change from previous years. We will also be utilizing cloud-based instances of Maestro throughout this this event and strongly recommend participants bring their laptop and mouse in order to participate.