Venue
National Center for Biotechnology (CNB), Madrid, Spain
Madrid, November, 2026
Overall Aims and Course Outline
Virtual Drug Screening (VDS) stands for the computational processes and workflows that allows for the prediction of a set of molecules that are most likely going to modulate a disease or condition. These predictions are just the first step in the drug development process, but VDS aims to reduce the computational and time costs involved in the development of a new drug, which are usually quite high. This course provides an overview of the most commonly used workflows for VDS in Scipion. The participants will learn the fundaments of each of the steps generally used in this kind of pipelines and will take a peek on the analysis performed to study the results.
We will use the Scipion platform, integrating tools such as AutoDock, P2Rank and OpenMM, plus in-house scripts that perform useful tasks during the process.
The course will be held in-person and is designed for researchers at any stage of their career who are interested in incorporating VDS and Drug Discovery into their research.
Motivation for the Instruct Course on Virtual Drug Screening Heterogeneity
The goal is to introduce researchers to molecular screening analysis, one of the pivot and early steps in the drug discovery process. The course will cover the theory behind the most commonly used methods in the field and include hands-on practical sessions within the Scipion-chem environment, facilitating the use of multiple tools within a single workflow.
Expected Impact for Young Researchers
This course will equip young researchers with the knowledge and skills necessary to apply VDS in the study of druggability for their proteins of interest. Through training in these pipelines and the interpretation of their results, participants will be able to address the first steps of a drug discovery process, such as the search of inhibitors for an enzyme of interest.
Contacts
Lead contact:
Carlos Oscar Sorzano
email: coss@cnb.csic.es
Administrative Contact:
Blanca Benitez
email: blanca@cnb.csic.es
Tutors
Daniel Del Hoyo (DH) – PhD student, Scipion-chem head developer, BCU
Blanca Pueche (BP) – PhD student, Scipion-chem developer, BCU
Joaquín Algorta (JA) – PhD student, Scipion-chem developer, BCU
Judith Maestro (JM) – Scipion-chem developer, BCU
Laura Pérez (LP) – Scipion-chem developer, BCU
Carlos Oscar Sorzano (COS) – Group leader, BCU; Technical Director, I2PC.
Registration Fee
- Academic Registration Fee Instruct countries: Predocs & Postdosc 50€
- Academic Registration Fee Instruct countries: Others 100€
- Academic Registration Fee Non Instruct countries: Predocs & Postdosc 100€
- Academic Registration Fee Non Instruct countries: Others 150€
- Industrial Registration Fee 300€
ACOMMODATIONS
- Hotel Chamartín The One (****): Calle Agustín de Foxá, s/n 28036 Chamartín, Madrid. Reservas: reservas@hotelchamartintheone.com
- Hotel Exe Plaza (****): Paseo de la Castellana 191, Madrid, 28045, España. Reservas: reservas@hotelexeplaza.com
- Hotel Crisol Via Castellana (****): Paseo de la Castellana, 220, Madrid, 28046, España. Reservas: reservas@hotelviacastellana.com
Additionally, on our campus, there is a student residence that might have rooms available for those dates. Here are the links:
Residencia UAM: https://resa.es/residencias/madrid/erasmo/
Agenda
Times are expressed in CET time Zone
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DAY 1: |
10:00 – 10:30: Introduction Virtual Drug Screening (DH) 10:30 – 11:00: Introduction to Scipion (DH) 11:00 – 11:30: Coffee break 11:30 – 13:00: Simple Virtual Drug Screening (DH) 13:00 – 14:00: Lunch break 14:00 – 16:00: Selective VDS (DH) 16:00 – 16:30: Coffee break 16:30 – 17:30: Ligand Filtering (BP) 17:30 – 17:45: End of the day |
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DAY 2: |
09:30 – 10:00: Review from the previous day (DH) 10:00 – 11:00: Ligand Filtering (BP) 11:00 – 11:30: Coffee break 11:30 – 13:00: High-throughput screening (BP) 13:00 – 14:00: Lunch break 14:00 – 15:00: Flexible Docking (JA) 15:00 – 16:00: Lead Optimization (JA) 16:00 – 16:30: Coffee break 16:30 – 17:30: Molecular Dynamics (JA) 17:30 – 17:45: End of the day |
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DAY 3: |
09:30 – 10:00: Review from the previous day (DH) 10:00 – 11:00: Molecular Dynamics (JA) 11:00 – 11:30: Coffee break 11:30 – 13:00: Atomic Modelling (BP) 13:00 – 14:00: Lunch break 14:00 – 16:00: Protein-Protein Interactions (JM) 16:00 – 16:30: Coffee break 16:30 – 17:30: One-to-one meetings between interested participants and course tutors. 17:30 – 17:45: Closing remarks and end of the course. |
