1st Latin American hands-on workshop on open source AI/ML guided drug discovery
In this four-day hands-on workshop, participants will engage in active discussions regarding the state-of-the-art open source AI/ML technologies aiding the early phases of the drug discovery pipelines. Active interdisciplinary discussion and hands-on work will be centered on real-world projects focused on using open source tools developed at Ersilia, UNC and FCEN-UBA.
The overarching goal of the event is to understand the current needs of the drug discovery research community in Latin America and identify tools and strategies to support the adoption of open AI/ML tools to expedite their scientific agendas. This event will be the seed of a community of practitioners and will hopefully spark new collaborations between attendees and organisers.
Workshop participants will:
- Learn how to adopt open source AI models for drug discovery;
- Understand the FAIR principles for research software;
- Understand and get experience in the use of Open Source AI/ML tools for cheminformatics and drug discovery: The Ersilia Model Hub, TidyScreen, AutodockBias, and others
Apart from building capacity in the use of these tools, the workshop aims to establish a community network of researchers and software developers in Argentina who are interested in utilizing open-source AI/ML tools for Cheminformatics and drug discovery.
The hands-on workshop will be held from November 10th to 13th 2025 at the Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Argentina.
Fees
The event is free of charge for in-person attendees. Virtual participation has a $100.000 fee for Argentinian residents, and 100usd for external residents. PhD students may request official documentation to obtain doctoral credits for the course (For the PhD program at FCEN it provides 2 to 3 points).
Activity content
- Day 1 - Morning (Duran-Frigola and Turon) - Aula 1114 - 9 a 12hs
- Introduction to AI/ML in Cheminformatics and drug discovery.
- Retrieving and handling of chemical data from public databases
- Day 1 - Afternoon (Duran-Frigola and Turon) - Laboratorio 1111 - 13 a 17hs
- Ersilia Hub: Open Source AI/ML models.
- Chemical space prioritization and virtual screening.
- Day 2 - Morning (Quevedo) - Aula 1114 - 9 a 12hs
- TidyScreen: Open Source AI/ML structure guide virtual screening.
- Molecular docking using Open Source tools.
- Day 2 - Afternoon (Quevedo)- Laboratorio 1111 - 13 a 17hs
- AI/ML guided bioactive pose prediction.
- Day 3 - Morning - Aula 1115 - 9 a 12hs
- From target pathogens to IA based similarity indexes (Fernández Do Porto).
- Bias Docking (Martí).
- IA based docking and structure prediction (Turjanski).
- Day 3 - Afternoon (Garcia, Sznaider, Prieto)- Laboratorio 1, Pabellón 1 - 13 a 17hs
- IA based protein structure prediction and docking.
- Day 4 - Morning - "IA en la producción y
desarrollo de fármacos" - Parque de la Innovación (Domo mediano) - 9 a 13hs
- Session 1: Uso de la IA para la detección de scaffolds bioactivos (Alan Talevi - Boolzi) (9:30 a 10hs).
- Session 2: Rejuveneciendo células del sistema inmune con IA (Alfonso Amat - Cell Rep) (10 a 10:30hs).
- Session 3: Aplicaciones bioinformáticas para el desarrollo de formulaciones y fabricación de principios activos (Marcelo Martí - UBA/CONICET) (11 a 11:30hs).
- Session 4: Diseño de nuevas enzimas con IA para síntesis de fármacos (Adrián Turjanski - UBA/CONICET) (11:30 a 12hs).
- Round Table: Desafíos para la fabricación y descubrimiento de fármacos en el mundo de IA (personalidades del ecosistema farmacéutico) (12 a 12:40hs).
Resources
Participants are required to attend the course with their personal computers. No specific computational equipment is necessary since activities will be hosted on online servers. All course contents will be made openly available to participants, and all software used will be open-source.
This short workshop is organised by Dr. Alfredo Quevedo (Universidad Nacional de Córdoba) and Dr. Marcelo Marti (Universidad de Buenos Aires), and delivered in collaboration with Ersilia co-founders Dr. Miquel Duran-Frigola and Dr. Gemma Turon (Ersilia Open Source Initiative).
PhD in Chemical Sciences, FCQ-UNC, Argentina. Professor at the Department of Pharmaceutical Sciences, Faculty of Chemical Sciences, National University of Córdoba, Argentina. Independent Researcher at UNITEFA-CONICET. Expertise in Medicinal Chemistry and Bionformatics.
PhD in Biological Sciences, FCEN-UBA. Professor at the Faculty of Exact and Natural Sciences, University of Buenos Aires, Argentina. Principal Researcher at IQUIBICEN-UBA. Expertise in Computational biology and bioinformatics.
PhD in Biomedicine, Pompeu Fabra University, Spain. Lead scientist and Co-Founder at Ersilia. Research interests lie at the intersection of large-scale biological data analysis, drug discovery, and artificial intelligence and machine learning (AI/ML).
PhD in Biomedicine, University of Barcelona, Spain. Executive Director at Ersilia. Research interests span from molecular biology to large-scale biological data analysis and artificial intelligence and machine learning (AI/ML).
PhD of Philosophy (Biostatistics), University of Iowa, USA. Executive Co-Director at MetaDocencia. Adjunct Researcher at CONICET - Universidad de Buenos Aires, Argentina
PhD in Biophysics and Bioinformatics, FCEN-UBA. Professor at the Faculty of Exact and Natural Sciences, University of Buenos Aires, Argentina. Researcher at IQUIBICEN-UBA. Co-founder of Bitgenia, the leading bioinformatics company in Latin America.
PhD in Biological Chemistry, FCEN-UBA. Professor at the Faculty of Exact and Natural Sciences, University of Buenos Aires, Argentina. Independent Researcher at CONICET. Expertise in Computational biology, bioinformatics, and drug discovery.
The workshop will be held at the Facultad de Ciencias Exactas y Naturales, UBA, Ciudad Universitaria, CABA, Argentina.
- Monday and Tuesday morning: aula 1114, Pabellón Cero+infinito
- Monday and Tuesday afternoon: laboratorio 1111, Pabellón Cero+infinito
- Wednesday morning: aula 1115, Pabellón Cero+infinito
- Wednesday afternoon: laboratorio 1, Pabellón 1
- Thursday morning: Parque de la Innovación
Pabellón Cero+Infinito - Ciudad Universitaria
Pabellón 1 - Ciudad Universitaria
The event is free of charge for in-person attendees. Virtual participation has a $100.000 fee for Argentinian residents, and 100usd for external residents. PhD students may request official documentation to obtain doctoral credits for the course (For the PhD program at FCEN it provides 2 to 3 points).
Please fill the corresponding form to submit an registration to this workshop:
They payment is through bank transfer, you will have to upload the receipt to the registration form. The bank details are as follows:
-
Local residents (virtual)
Banco Santander Río
Sucursal 519 – Barrio River: Av. del Libertador 6401, 1428 Belgrano, Buenos Aires
Titular: Fundación Ciencias Exactas y Naturales
CUIT: 30-65328154-0
Cuenta Nro. 519-007856/8
Cuenta Corriente en Pesos
CBU 0720519420000000785686
Alias: CAPOTA.YERBA.AGUILA
-
External residents (virtual)
Banco Santander Río
Sucursal 519 – Barrio River: Av. del Libertador 6401, 1428 Belgrano, Buenos Aires
Titular: Fundación Ciencias Exactas y Naturales
CUIT: 30-65328154-0
Nro. Cuenta: 519-007881/0
Cuenta Corriente en Dólares
CBU: 0720519421000000788105
Alias: YUYO.BECA.AGUILA
SWIFT: BSCHARBA
The map below displays the locations of researchers across the Latin American biomedical scientific ecosystem who are aware of the 1st Latin American Hands-on Workshop on Open Source AI/ML-Guided Drug Discovery. These researchers will serve as local points of contact for the event.