Conference Agenda

Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).

Please note that all times are shown in the time zone of the conference. The current conference time is: 6th Dec 2022, 01:45:35am CET

Session Overview
MS-89: Fragment Screening, LCP, and Automation
Saturday, 21/Aug/2021:
10:20am - 12:45pm

Session Chair: Alice Douangamath
Session Chair: Lisa J. Keefe
Location: Club B

50 1st floor

Invited: Martin Noble (UK), Kenton Longenecker (USA)

Session Abstract

The increasing speed of detectors and the ever increasing automation and beam intensities at synchrotrons have made it possible to collect several hundred diffraction data sets within 24 hours of beam time. This had made extensive screening-by-crystallography experiments feasible. Fragments can be screened for binding in early-stage drug discovery approaches, metabilites can be screened for functional investigations, etc. Such experiments also require a different way of thinking about individual diffraction data sets. In a screening campaign consisting of several hundred data sets, the individual data sets are essentially meaningless. The power of such an experiments lies in the simultaneous analysis of all data sets at once.

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10:20am - 10:25am

Introduction to session

Alice Douangamath, Lisa J. Keefe

10:25am - 10:55am

Fragment-Based Discovery of Orally Efficacious Allosteric Inhibitors of TNF-alpha

Kenton Longenecker

AbbVie, North Chicago, United States of America

10:55am - 11:25am

FragLites: a library of small molecules incorporating anomalous scatterers with applications in screening and protein interaction mapping

Martin E M Noble, Jane Endicott, Gemma Davison, Ian Hope, Mathew P Martin, Duncan Miller, Natalie Tatum, Max Temple, Shannon Turberville, James Sanderson, Dan Wood, Mike Waring

Newcastle University, Newcastle upon Tyne, United Kingdom

11:25am - 11:45am

Using sound pulses to solve the crystal harvesting bottleneck

Yasmin Samara1, Haley Brennan2, Liam McCarthy3, Mary Bollard4, Denise Laspina3, Jakub Wlodek5, Stefanie Campos6, Ramya Natarajan7, Kazimierz Gofron8, Sean McSweeney8, Alexei Soares8, Ludmila Leroy9

1Universidade Federal de Santa Maria, 97105-900 Santa Maria-RS; 2Department of Biology, College of William and Mary, Williamsburg, VA 23187, USA; 3Department of Biology, Stony Brook University, New York, NY 11794-5215, USA; 4Department of Biology, York College of Pennsylvania, York, PA 17403, USA; 5Department of Computer Science, Stony Brook University, New York, NY 11794-5215, USA; 6Department of Clinical Nutrition, Stony Brook University, New York, NY 11794-5215, USA; 7Department of Biomedical Engineering, Georgia Institute of Technology, Atlanta, GA 30332, USA; 8Energy Sciences Directorate, NSLS II, Brookhaven National Laboratory, Upton, NY 11973-5000 USA; 9Universidade Federal de Minas Gerais, 31270-901 Belo Horizonte-MG, Brazil

11:45am - 12:05pm

High throughput approach to prepare high-density microcrystals in lipidic cubic phase for serial crystallography and fragment screening

Isabel Moraes1, Danny Axford2, Agata Butryn2, Pierre Aller2, Tristan Kwan1, Peter J Judge3

1National Physical Laboratory, Teddington, UK; 2Diamond Light Source, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK; 3Biochemistry Department, University of Oxford, South Parks Road, Oxford, OX1 3QU, UK

12:05pm - 12:25pm

Fragment-based development of bacterial DsbA inhibitors as novel anti-virulence agents

Geqing Wang1, Wesam Alwan2, Matthew Bentley2, Biswaranjan Mohanty2, Bradley Doak2, Rabeb Dhouib3, Makrina Totsika3, Benvenuto Capuano2, Peter Scammells2, Jennifer Martin4, Martin Scanlon2, Begoña Heras1

1Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, VIC, 3086, Australia; 2Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC, 3052, Australia; 3Institute of Health and Biomedical Innovation, Queensland University of Technology, Kelvin Grove, QLD, 4059; 4Griffith Institute for Drug Discovery, Griffith University, Nathan, QLD, 4111, Australia

12:25pm - 12:45pm

Efficiently from Library to Hit – Crystallographic Fragment Screening in Berlin via Structurally Diverse Compound Libraries

Jan Wollenhaupt1, Tatjana Barthel1, Alexander Metz2, Gustavo M.A. Lima3, Dirk Wallacher4, Elmir Jagudin3, Tobias Krojer3, Christian G. Feiler1, Uwe Mueller1, Gerhard Klebe2, Manfred S. Weiss1

1Helmholtz-Zentrum Berlin, Macromolecular Crystallography; 22 Philipps-Universität Marburg, Institute of Pharmaceutical Chemistry, Drug Design Group; 3MAX IV Laboratory, BioMAX; 4Helmholtz-Zentrum Berlin, Department Sample Environment

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