| 09:00 – 09:30 |
Chemical language modeling for molecule design |
Francesca Grisoni |
| 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 PRESENTATIONS |
|
A hybrid structure- and fragment-based workflow for Zika NS2B/NS3 inhibitors |
Valentina Belgiovine |
|
AI-based multimodal prediction of blood–brain barrier permeability |
Francesca Cutropia |
|
Molecular basis for ligand-induced switching from activation to inhibition in Kv7.2 channels |
Marco D'Alì |
|
Computational strategies within the AOP framework for predicting the effects of endocrine-disrupting compounds and their mixtures |
Ágata Llobet Mut |
|
From fragments to leads: design of high-affinity SIRT6 inhibitors via structure-guided optimization |
Andrea Mancini |
|
An AI-driven compound–target framework for target and anti-target activity prediction |
Michele Massuoli |
| 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 |
| 09:00 – 09:30 |
In silico multiscale strategies to disrupt NLRP3 inflammosome assembly and activation |
Francesca Spyrakis |
| 09:30 – 10:00 |
AI-driven approaches in x-ray crystallography |
Rocco Caliandro |
| 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 |
Next-generation drug metabolism: automation, prediction and AI-powered analysis |
Tommaso Palomba |
| 12:00 – 12:30 |
MokaBio, since protein pKa matters too! |
Tommaso D'Angeli |
| 12:30 - 13:00 |
SELECTED FLASH PRESENTATIONS |
|
Natural bioactive compounds targeting SARS-CoV-2 spike and 3CLpro: an in silico – in vitro approach |
Milena Mikhail |
|
MopKa: a micro-pKa prediction tool |
Francesco Pirozzi |
|
Multi-layer perceptron and graph neural network architectures, to develop predictive models for human pharmacokinetics parameters |
Alessandra Robello |
|
From circular dichroism to conformational maps: multivariate resolution of ligand-induced G-quadruplex folding |
Francesca Romano |
|
IRACEMA: a web platform for synthetic bioactive compounds obtained and characterized by brazilian researchers |
Marcus Tullius Scotti |
|
An automated workflow for filtering structure-based virtual screening results and selecting candidates for molecular dynamics simulations in two test cases |
Luca Tongiorgi |
| 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 |
