Description

The Brazilian Synchrotron Light Laboratory (LNLS) of the Brazilian Center for Research in Energy and Materials (CNPEM) will host the third Workshop SMX – MX at Sirius for Fragment Screening. This two-day workshop will be held on November 4 and 5, 2024, as one of the satellite events of the 34th LNLS Annual Users Meeting. 

This workshop aims to bring together the LNLS community – external users, including students, researchers, and professionals – and experts working in the fields of structural biology, protein crystallography, and drug discovery, to disseminate the use of fragment screening and its implementation at the Manacá beamline of the Sirius synchrotron. 

The first edition of SMX was held in November 2018, as one of the satellite workshops of the 28th RAU, focusing on the status and potentialities of the Manacá beamline, which was still under construction at the time. In this edition, with the Manacá beamline now in operation, the workshop aims to present the state-of-the-art in fragment screening using crystallography and its importance for drug discovery and the characterization of allosteric binding sites. National and international speakers will present the basic, practical aspects, and the status of fragment screening experiments in several open facilities. 

We encourage participation in the workshop and RAU, but if you are only registering for this workshop and are interested in presenting your results, you can send the title and abstract to the following email: andrey.nascimento@lnls.br. The abstract must be sent in .pdf format following the same guidelines as RAU (2000 characters with spaces), https://pages.cnpem.br/rau/registration/ .

Attention:
The deadline for abstract submission to the 3rd SMX satellite workshop is 23rd September.*

The selected abstracts may receive a travel grant. We will contact the authors after the deadline. If you have any question do not hesitate to contact us (above email).

* This deadline is exclusive to the SMX Workshop. Submissions for the other workshops follow the schedule available under “important dates”.

Organization

Chair: Andrey Fabricio Ziem Nascimento (LNLS/CNPEM), Maria Cristina Nonato (FCFRP/USP)
Co-chair: Daniela Barretto Barbosa Trivella (LNBio/CNPEM)
Evandro Ares de Araujo (LNLS/CNPEM)
Manfred Weiss (Helmholtz-Zentrum Berlin)
Uwe Mueller (Helmholtz-Zentrum Berlin)

  • Event Location: Auditorium – at Sirius entrance 

Program

4 November

Time Satellite Workshop SMX Speaker
08:00 – 08:30 Reception and Registration –
08:30 – 08:40 Welcome Committee
08:40 – 09:00 Soft and Biological Matter Division: An Overview Mateus Cardoso (LNLS/CNPEM, Brazil)
09:00 – 10:10 C1 – Fragment-screening by crystallography: challenges and opportunities Manfred Weiss (HZB, Germany)
10:10 – 10:40 Flash Talks (students) Selected from abstracts
10:40 – 11:00 Coffee Break –
11:00 – 11:20 ST1 – Using a Fragment-based approach to target the endopeptidase RipA from Mycobacterium tuberculosis Catharina dos Santos Silva (USP, Brazil) 
11:20 – 11:40 ST2 – New HsDHODH Binding Sites Revealed by Crystallographic Fragment Screening Aline Dias da Purificação (USP, Brazil) 
11:40 – 12:15 T1 – F2X – The fragment screening facility of HZB Uwe Mueller (HZB, Germany) 
12:15 – 12:50 T2 – The development of a fragment library at CRAFT Flávio Emery (USP, Brazil)
12:50 – 14:00 Lunch Break –
14:00 – 14:30 MANACÁ beamline visit Evandro Araujo (LNLS/CNPEM, Brazil)
14:30 – 15:05 T3 – A practical guide to crystallographic fragment screening Tatjana Barthel (HZB, Germany) 
15:05 – 15:40 T4 – Fragment screening at NSLS-II Dale Kreitler (NSLS-II, USA)
15:40 – 16:00 Coffee Break  – 
16:00 – 16:35 T5 – The FragMAX facility for structure-based drug discovery at MAX IV Laboratory Tobias Krojer (MAX IV, Sweden)
16:35 – 17:10 T6 – Accelerating drug discovery with high-throughput crystallographic fragment screening and structural enablement Daren Fearon (DLS, United Kingdom)
17:10 – 17:30 Discussion with the community  –
18:30 Get together at a local brewery in Barão Geraldo –

5 November

Time Satellite Workshop SMX  Speaker
09:00 – 10:10 C2 – Provisional title: “PanDDA / ligand ident. tool” Nicholas Pearce (Linköping University, Sweden) – 💻 Remote presentation
10:10 – 10:30 ST3 – Exploring pyrazolopyrimidine as fragments: Developing an underexplored heterocycle library Raul Marques Novais (USP, Brazil)
10:30 – 10:50 Coffee Break  –
10:50 – 11:10 ST4 – Elucidation of the Protein Structure of Enolase from Plasmodium falciparum Gabriela Silva de Oliveira (USP, Brazil)
11:10 – 11:45 T7 – An industrial perspective on fragment-based drug discovery using X-ray crystallography and cryo-EM Gustavo Lima (Astex, Reino Unido)
11:45 – 12:20 T8 – Enabling FBDD projects using protein engineering: from fragments to clinic Marko Hyvönen (University of Cambridge/USP)
12:20 – 12:55 T9 – Radical Innovation Strategy with Global Reach for the Pharmaceutical Sector in Brazil Cristiano Guimarães (Nintx, Brazil)
12:55 – 14:00 Lunch Break  –
14:00 – 14:35 T10 – Enabling viral targets through high-throughput crystallographic fragment screening at the AI-driven Structure-enabled Antiviral Platform (ASAP) André Godoy (USP, Brazil)
14:35 – 15:10 T11 –  Exploring Nature and Chemistry: Aché’s Approach to Drug Discovery Hatylas Azevedo (Aché, Brazil)
15:10 – 15:45 T12 – Fragment-Based Campaign to Identify Novel Lead Starting points for critical targets of Mycobacterium tuberculosis Marcio Dias (USP, Brazil)
15:45 – 16:05 Coffee Break  –
16:05 – 16:35 T13 – Fragment Screening at CRAFT (Center for the research and advancement in fragments and molecular targets) Cristina Nonato (USP, Brazil)
16:35 – 17:10 T14 – Fragment screening-like approaches for fast discovery of natural product protein ligands and their binding sites Daniela Trivella (LNBio/CNPEM, Brazil)
17:10 – 17:20 Closing Remarks Committee

Topics

  • Drug discovery using X ray crystallography
  • Characterization of allosteric biding sites
  • Crystallographic data processing for fragment screening
  • Fragment screening and drug discovery at Sirius

Program's Legends

  • C –  Conference: 1h talk + 10 min. questions
  • T – Talk: 30 min talk + 5 min. questions
  • ST – Student talk: 15 min + 3 min questions

Presentations

  • The oral presentations (ST) will last for 15 minutes, followed by 3 minutes for questions for each abstract (15+3min)

Invited Speakers

  • André Godoy (USP, Brasil)
  • Cristiano Guimarães (Nintx, Brazil)
  • Daniela Trivella (LNBio, CNPEM, Brasil)
  • Daren Fearon (DLS, Reino Unido)
  • Flavio da Silva Emery (USP, Brazil)
  • Gustavo Lima (Astex, Reino Unido)
  • Hatylas Azevedo (Aché, Brazil)
  • Manfred Weiss (Helmholtz-Zentrum Berlin, Alemanha)
  • Marcio Dias (USP, Brasil)
  • Maria Cristina Nonato (FCFRP, USP, Brasil)
  • Marko Hyvönen (University of Cambridge, United Kingdom / USP, Brazil)
  • Mateus Cardoso (LNLS, CNPEM, Brazil)
  • Nicholas Pearce (Linköping University, Suécia)
  • Tatjana Barthel (Helmholtz-Zentrum Berlin, Alemanha)
  • Tobias Krojer (MAX IV, Suécia)
  • Uwe Mueller (Helmholtz-Zentrum Berlin, Alemanha)

This is a satellite workshop to the 34th edition of the Annual Users Meeting (RAU).

IUCr-logo-gradient-RGB

This satellite workshop is supported by IUCr and agrees with gender balance policy.

Statement on Gender Balance
The Organizing Committee of 3rd SMX fully supports and promotes gender equality in accordance with the IUCr policy: IUCr statement on gender balance

We will ensure gender equality in our committees (including the Organizing Committee itself), among our lecturers and participants and pay special attention to the gender balance in evaluating bursary applications.

In accordance with IUCr policy, our gender statistics are collected and provided on our event webpage:

Further information can be found on the web site of IUCR’s Gender Equity and Diversity Committee GEDC (https://www.iucr.org/iucr/governance/advisory-committees/gedc). This page contains a code of conduct, a GEDC conference speaker statement and a toolkit for conference organizers: IUCr Conference Code of Conduct

Scientific Freedom Policy Statement
The Organizing Committee shall observe the basic policy of non-discrimination and affirms the right and freedom of scientists to associate in international scientific activity without regard to such factors as ethnic origin, religion, citizenship, language, political stance, gender, sex or age, in accordance with the Statutes of the International Council for Science. In our event no barriers will exist which would prevent the participation of bona fide scientists.

Diversity, Equality and Inclusion Statement
We welcome all crystallographers and scientists working in related fields, regardless of their ethnic origin, race, citizenship, language, political views, gender, sex, sexual preferences, physical disabilities and age. We strive to create a culture of diversity, equality and inclusion.