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2025

Sunday 7th June

17:00 – 19:00 Registration
19:00 – 19:30 Opening address
  • Gabriele Cruciani
  • Orazio Nicolotti
20:00 WELCOME BUFFET

Monday 8th June

09:00 – 09:30 Surviving in a world of outliers Fulvio Ciriaco
09:30 – 10:00 Validation techniques Massimo Baroni
10:00 – 10:30 The optimization perspective on machine learning algorithms Nicoletta del Buono
10:30 - 11:00 COFFE BREAK
11:00 – 11:30 Chemical space networks, ancient tools for novel perspectives Nicola Amoroso
11:30 – 12:00 Explainable artificial intelligence and drug discovery: extracting actionable insights from deep learning models Alessio Ragno
12:00 – 12:30 Beyond the black box: applicability domain in AI models for drug design Lisa Piazza
12:30 - 13:00 Selected flash/oral presentations
13:00 - 15:00 LUNCH
15:00 – 18:00 Training with Prometheus lab, practice with technological platforms for drug discovery and toxicological endpoint assessment
  • Vincenzo Amenduni
  • Valentina Belgiovine
  • Francesca Cutropia
  • Mauro De Feudis
  • Nicola Gambacorta
    • Daniela Trisciuzzi
18:00 – 20:00 Free swimming pool/ oil mill/ walking
20:00 SOCIAL DINNER

Tuesday 9th June

09:00 – 09:30 AI-driven approaches in x-ray crystallography Rocco Caliandro
09:30 – 10:00 In silico multiscale strategies to disrupt NLRP3 inflammosome assembly and activation Francesca Spyrakis
10:00 – 10:30 PERUSIA: Patent Extractor for Ready-to-Use Structure and bIoActivity data Erika Primavera
10:30 - 11:00 COFFE BREAK
11:00 – 11:30 The importance of water Simon Cross
11:30 – 12:00 3D-based prediction of biotransformations, metabolites, and metabolic pathways Tommaso Palomba
12:00 – 12:30 MokaBio, since protein pKa matters too! Tommaso D'Angeli
12:30 - 13:00 Selected flash/oral presentations
13:00 - 15:00 LUNCH
15:00 – 18:00 Training with Molecular Discovery Ltd. MIFs based software for drug discovery
  • Paolo Benedetti
  • Simon Cross
  • Tommaso D'Angeli
  • Tommaso Palomba
  • Lydia Siragusa
18:00 – 20:00 Free swimming pool/ oil mill/ walking
20:00 SOCIAL DINNER

Wednesday 10th June

09:00 – 09:30 Chemical language modeling for molecule design Francesca Grisoni
09:30 – 10:00 Frag-SMILES a new notation for chemical language models Fabrizio Mastrolorito
10:00 – 10:30 Generative models in the age of transformers and diffusion Davide Rigoni
10:30 – 11:00 New tools for macrocyclic peptides Vincenzo Amenduni
10:30 - 11:00 COFFE BREAK
12:00 - 12:30 Best flash/oral presentations
12:30 - 13:00 Closing remarks