PROGRAMME & AGENDA

Wednesday 19/03
12:00	Reception
	Lunch
13:15	Welcome - Gonzalo Parra
13:30-14:00	Invited Speaker - Jennifer Fleming New developments in the PDBe-KB	Activity 1: Infrastructure and Protein Annotation
14:00-14:30	Invited Speaker - Mafalda Dias Predicting variant effects with deep learning models of sequence variation
14:30-15:30	4 short talks
	Maria Ines Freiberger A Contact-Based Analysis of Local Energetic Frustration Dynamics Identifies Key Residues Enabling RfaH Fold-Switch
	Oriol Gracia I Carmona Leveraging protein language models and scoring function for Indel characterisation and transfer learning
	Zarifa Osmanli RepeatsDB: Advancing Annotation of Structured Tandem Repeat Proteins (STRPs)
	Cedric Notredame Making Structural Pipelines Modular and Collaborative Using Nextflow and NF-Core.
15:30-16:00	Coffee Break
16:00-16:45	3 short talks
	Jose Maria Carazo Learning disentangled conformational landscapes and high-resolution structures with HetSIREN
	Diego Gauto Protein-Cage Nano-compartments: Integrative Structural Biology Studies and Biotechnological Approaches for Future Therapeutic Applications
	Miriam Poley Local frustration In Proteins: Functional Adaptation or Fold Architectonic Spandrels?
16:45-17:15	Invited Speaker - Amelie Stein From mutagenesis to interaction detection and back again	Activity 5: Protein Engineering and Design
17:15-17:45	Invited Speaker - Victor Greiff Prediction of adaptive immunity using systems immunology
17:45-18:00	Joseph Ng Tuning trastuzumab stability and function by rational designs of antibody framework mutations
18:00-18:30	Keynote - Roland Dunbrack AlphaFold modeling of the human kinome and its interactions
18:30-21:00	Networking Cocktail and Poster Session

Thursday 20/03
09:00-09:30	Invited Speaker - Carlos Oscar Sorzano Computational Workflows for Drug Screening: Advances and Applications with Scipion and Scipion-chem	Activity 3: Protein-ligand interactions
09:30-10:00	Invited Speaker - Vladas Oleinikovas PLINDER: The Protein Ligand INteractions Dataset and Evaluation Resource
10:00-11:00	4 Short Talks
	Javier Sánchez Utgés Methods for the characterisation and prediction of protein-ligand binding sites
	Melissa F. Adasme BioChemGraph: Unifying structural and bioactivity data to accelerate drug discovery
	Peter Škrinjar Have protein-ligand co-folding methods moved beyond memorisation?
	Ute F. Röhrig Attracting Cavities: Precise Docking of Noncovalent and Covalent Small Molecules
11:00-11:30	Coffee Break
11:30-12:30	Elixir Round Table	Silvio Tosatto, Patrick Aloy, Harald Schwalbe
12:30-13:30	Lunch
13:30-14:30	Invited Speaker - Gemma Atkinson Evolutionary and structural relationships of toxin-antitoxins and other phage defence systems	Activity 2: Complexes
	Invited Speaker - Nathalie Reuter Dissecting peripheral protein-membrane interfaces
14:30-15:30	4 Short Talks
	Juan Fernández-Recio Structural modeling of challenging protein complexes: scoring of AlphaFold models with pyDock
	Kliment Olechnovic Evaluating models of protein-protein complexes using tessellation-based contact area persistence descriptors derived from conformational ensembles of proteins
	Daniel Alvarez AlphaBridge: tools for the analysis of predicted macromolecular complexes
	Christiane Ehrt Knowledge-Based Prediction of Physical Protein-Protein Interaction with PiMine
15:30-16:00	Coffee Break
16:00-17:00	Invited Speaker - Isaure Chauvot Completeness and structural characteristics of protein-bound RNA local conformations in the PDB	Activity 4: Nucleic Acid Structures
	Invited Speaker -Harald Schwalbe Synergies between NMR and AI and Drug Discovery
17:00-18:00	4 Short Talks
	Tomasz Zok RNAtango: a webserver for RNA structure analysis in torsion angle space
	Maciej Antczak Are GNN-based models able to reliably recognize native-like 3D RNA structures?
	Clément Bernard Has AlphaFold 3 reached its success for RNAs?
	Mario Catalano Redefining RNA-protein Interaction Benchmarks: The Role of Dataset Redundancy in Predictive Model Performance
18:00-19:00	ELIXIR Discussion	Implementation Study?
19:00-20:00	Poster Session
20:00	Free Dinner Plans

Friday 21/03
09:30-11:00	Invited Speaker - Rafael Najmanovich Fast, accurate and accessible tools for computational drug and protein design	3DSig Session
	Invited Speaker - Patrick Aloy Systematic characterisation of small molecule binding pockets in the globular human proteome
	Gennady Verkhivker Decoding Allosteric Landscapes and Functions of SARS-CoV-2 Spike and Protein Kinases: AI-Driven Modeling of Allostery, Immune Escape, and Therapeutic Discovery
11:00-11:15

	Neeladri Sen Unlocking the Secrets of Triterpene Synthases: Functional Residues That Shape Nature’s Chemistry
11:25-12:00	Coffee Break
12:00	Invited Speaker - Silvio Tosatto Critical assessment of protein intrinsic disorder prediction (CAID) - Results of Round 3
12:30	Keynote - Silvia Osuna Beyond AlphaFold2: How to computationally generate efficient enzymes?
13:00	Alfonso Valencia European AI Factories & BSC overview Gonzalo Parra Closure
13:30 14:30	Lunch

PROGRAMME & AGENDA

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