Structure-based Virtual Drug Screening, I2PC, Madrid, Spain

About Structure-based Virtual Drug Screening, I2PC, Madrid, Spain

The Scipion-Chem Service enables researchers to transform structural information about biological macromolecules into actionable hypotheses for ligand binding and therapeutic development. The service provides a fully integrated environment for binding pocket identification, ligand docking, and virtual screening, allowing users to start with experimentally determined or modeled 3D structures and rapidly generate ranked lists of potential ligands. Users can submit their structures and (optionally) their own compound libraries or access curated public collections to explore new binding sites, prioritise hits, and guide experimental validation.

Service Availability:

Remote

Physical

Instruments Available:

Execution of a pocket finding or virtual drug screening workflow

User Guide

The Scipion-Chem Service is open to all Instruct-ERIC users who wish to apply pocket identification and ligand docking to their biological macromolecules. The main entry point to the service is an experimental atomic structure of your target (for example a cryo-EM, X-ray crystallography or NMR-derived model). Using this structure as input, Scipion-Chem can identify and characterise potential binding pockets, prepare ligand libraries, and perform docking and scoring within a fully reproducible workflow.

To make the most of the service, visitors should prepare:

1. A validated atomic model of the target macromolecule in a standard format (PDB or mmCIF).

2. Optional ligand libraries or compound lists if specific molecules are to be screened; otherwise public libraries can be provided.

3. Any biological context or constraints relevant to binding (e.g. cofactors, mutations, known active sites).

During the visit, users will work with the Scipion-Chem team to define the most appropriate workflow for their project, review intermediate results, and learn how to visualise and interpret docking outcomes. All analyses performed during the visit will be fully documented and made available for download after completion, ensuring transparency and reproducibility.

Instruct Centre

Instruct Image Processing Center

Universidad Autónoma de Madrid

Darwin 3

Madrid

Spain

www.i2pc.es

Contacts:

Carlos Oscar Sanchez Sorzano
Spanish National Research Council
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Blanca Elena Benitez Silva
Spanish National Research Council
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