| Start | End | Talk title |
| 8:00 | 8:30 | Arrival |
| 8:30 | 9:00 | Welcome & Aim of the workshop
Daniela Trivella and Rodrigo Portugal, CNPEM |
| 9:00 | 9:30 | Short presentation of workshop organisers/training team (5-7min) Daniela Trivella, CNPEM Karina Alleva, CEBEM Bahne Stechmann, EU-OPENSCREEN Rodrigo Portugal, CNPEM John Dolan, Instruct-ERIC |
| 9:30 | 10:00 | Introduction of participants |
| 10:00 | 10:30 | Coffee break (30’) |
| 10:30 | 11:30 | Session on Drug Discovery |
| 10:30 | 11:00 | Overview of Drug Discovery & Development
Daniela Trivella, CNPEM |
| 11:00 | 11:30 | Drug Discovery process & strategies
Rui Moreira, iMed University of Lisbon |
| 11:30 | 12:30 | Session on Drug Discovery |
| 11:30 | 12:00 | Target selection and validation
Katlin Massirer, CQMED UNICAMP |
| 12:00 | 12:30 | Hit discovery options: Target-based (biochemical, biophysical, fragment screening) and phenotypic screening methods
Olga Genilloud, Fundación MEDINA |
| 12:30 | 13:00 | Q&A session |
| 13:00 | 14:00 | Lunch (60’) |
| 14:00 | 15:30 | Session on Drug Discovery |
| 14:00 | 14:30 | Assay development and quality control
Bahne Stechmann, EU-OPENSCREEN |
| 14:30 | 15:00 | In silico approaches to Drug Discovery
Floriano Silva, Fiocruz |
| 15:00 | 15:30 | Structural biology in Drug Discovery
Lizbe Koekemoer, Centre for Medicines Discovery (CMD), University of Oxford |
| 15:30 | 16:00 | Coffee break (30’) |
| 16:00 | 17:30 | Session on Structural Biology |
| 16:00 | 16:30 | Introduction to X-ray crystallography
Beatriz Guimarães, FIOCRUZ Paraná |
| 16:30 | 17:00 | Introduction to NMR (remote)
Enrico Rivera, CIRMMP University of Florence |
| 17:00 | 17:30 | Introduction to cryo-EM
José Maria Valpuesta, CNB-CSIC |
| 17:30 | 18:30 | Networking & Social gathering |
Integrative Structural Biology meets Drug Discovery
Workshop for Early Career Scientists
19-23 May 2025, CNPEM, Campinas, Brazil
| Start | End | Talk title |
| 8:00 | 8:30 | Transfer to venue |
| 8:30 | 10:00 | Session on Chemical Libraries |
| 8:30 | 9:00 | Chemical libraries, annotation & compound management
Rui Moreira, iMed University of Lisbon |
| 9:00 | 9:30 | Natural products in the 21th century
Olga Genilloud, Fundación MEDINA |
| 9:30 | 10:00 | Chemical probes, fragment libraries and new drug modalities
Rui Moreira, iMed University of Lisbon |
| 10:00 | 10:30 | Coffee break (30’) |
| 10:00 | 11:30 | Session on Screening and bioassays |
| 10:30 | 11:00 | Biochemical and biophysical assays
Daniela Trivella, CNPEM |
| 11:00 | 11:30 | Phenotypic assays and complex cell models
Olga Genilloud, Fundación MEDINA |
| 11:30 | 13:00 | Session on hit follow up |
| 11:30 | 12:00 | Hit-to-lead optimisation principles (importance of ADME-Tox in DD)
Marjorie Bruder, CNPEM |
| 12:00 | 12:30 | Introduction to lead optimization (compound optimization by chemical synthesis)
Marjorie Bruder, CNPEM |
| 12:30 | 13:00 | Q&A session |
| 13:00 | 14:00 | Lunch (60’) |
| 14:00 | 15:30 | Session on NMR |
| 14:00 | 14:30 | NMR – principles part I
Luzineide Tinoco, Federal University of Rio de Janeiro |
| 14:30 | 15:00 | NMR – principles part II
Luzineide Tinoco, Federal University of Rio de Janeiro |
| 15:00 | 15:30 | NMR – fragment screening
Luzineide Tinoco, Federal University of Rio de Janeiro |
| 15:30 | 16:00 | Coffee break (30’) |
| 16:00 | 18:00 | Session on Protein Crystallography |
| 16:00 | 16:30 | Protein Crystallography – principles part I
Beatriz Guimarães, FIOCRUZ Paraná |
| 16:30 | 17:00 | Protein Crystallography – principles part II
André Ambrósio University of São Paulo |
| 17:00 | 17:30 | Protein Crystallography – fragment screening
Lizbe Koekemoer, Centre for Medicines Discovery (CMD), University of Oxford |
| 17:30 | 18:00 | Protein Crystallography – Case study: Manaca beamline Sirius-CNPEM
Andrey Nascimento, CNPEM |
| 18:00 | 19:00 | Transport to hotel |
| Start | End | Talk title |
| 8:00 | 8:30 | Transfer to venue |
| 8:30 | 10:00 | Session on cryo-EM |
| 8:30 | 9:00 |
CryoEM – Principles of Data Processing
Rodrigo Portugal, CNPEM
|
| 9:00 | 9:30 |
CryoEM – Current challenges for cryo-EM at an industrial scale
Michael Saur, Astex
|
| 9:30 | 10:00 |
CryoEM – Combining Structural and Functional Data: The Many Controls of the Enzyme Tyrosine Hydroxylase
José Maria Valpuesta, CNB-CSIC
|
| 10:00 | 10:30 | Coffee break (30’) |
| 10:30 | 13:00 | Session on integrative approaches |
| 10:30 | 12:00 |
Accelerating biological research using AlphaFold 3 (remote)
Oleg Kovalevskiy, DeepMind
|
| 12:00 | 12:30 | Helder Veras, CNPEM |
| 12:30 | 13:00 | Integrating structural methods to elucidate the activation mechanism of human glutaminases Andre Ambrósio, University of São Paulo |
| 13:00 | 14:00 | Lunch (60’) |
| 14:00 | 14:45 |
Cryo-EM for FBDD/SBDD at Astex
Michael Saur, Astex
|
| 14:45 | 15:00 | Closing (theoretical part) |
| 15:00 | 18:00 | Visit to CNPEM facilities |
| 18:00 | 19:00 | Transport to hotel |
| Start | End | Talk title |
| 8:00 | 8:30 | Transfer to venue |
| 8:30 | 12:30 | Experimental session #1 |
| 12:30 | 13:30 | Lunch (60’) |
| 13:30 | 17:30 | Experimental session #2 |
| 17:30 | 18:00 | Q&A Practical Part |
| 18:00 | 19:00 | Transport to hotel |
| Start | End | Talk title |
| 8:00 | 8:30 | Transfer to venue |
| 8:30 | 12:30 | Experimental session #3 |
| 12:30 | 13:30 | Lunch (60’) |
| 13:30 | 17:30 | Experimental session #4 |
| 17:30 | 18:00 | Closing remarks |
| 18:00 | 19:00 | Transport to hotel |