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 

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

Overall Aims and Course Outline
Cryo-Electron Microscopy (CryoEM) has become a well-established technique for determining the three-dimensional structures of biological macromolecules. It currently achieves atomic resolution and enables the study of conformationally heterogeneous samples as well as macromolecular complexes. CryoEM complements other structural techniques such as X-ray crystallography and Nuclear Magnetic Resonance and is currently the fastest-growing technique in atomic structure depositions in public databases like the PDB.

The aim of this course is to introduce participants to the analysis of conformational flexibility/heterogeneity, a crucial step in CryoEM image processing to obtain dynamic information in the form of conformational landscapes. The I2PC has extensive experience in organizing courses on this topic, with previous editions being in high demand.

This course is intended for researchers at all levels.

Motivation for the I2PC Course on Conformational and Compositional Heterogeneity
The goal is to introduce researchers to flexibility/heterogeneity analysis, one of the most advanced areas in Single Particle Analysis (SPA). The course will cover the theory behind the most commonly used methods in the field and include hands-on practical sessions within the Scipion Flexibility Hub environment, facilitating the use of multiple tools within a single workflow.

Expected Impact for Young Researchers
Flexibility analysis in CryoEM is an emerging technique that enables the capture of different conformations of studied macromolecules. Gaining expertise in this area provides an added value for researchers with prior experience in CryoEM image processing, enhancing their analytical capabilities and understanding of the structural dynamics of biomolecules.

Contacts

Lead contact:
Carlos Oscar Sorzano
email: coss@cnb.csic.es

Administrative Contact:
Blanca Benitez
email: blanca@cnb.csic.es