eCheminfo EURO 2018 - Program

MONDAY, 16 July

Time Title Speaker
08:30 Registration Open
09:00 Welcome and Introduction to Workshop Concept
09:15 Key Note: Malaria Drug Discovery Methods Nicoletta Basilico, University of Milan
10:15 Introduction of Speakers and Case Studies
12:00 Lunch
13:00 From Library Preparation to Ligand-based and Structure-based Virtual Screening Alessandro Pedretti, University of Milan
14:00 Homology Modelling Ivano Eberini, University of Milan
15:00 Tutorials or Group Work on Case Studies
17:00 Poster Session I
18:30 End of Workday

TUESDAY, 17 July

09:00 Shape-based methods in lead discovery and lead hopping Paul Hawkins, OpenEye
10:00 Prepare to Be Squonked - Moving from Individual Tools to Complete Workflow Tim Dudgeon, Informatic Matters / Anthony Bradley, University of Oxford
11:00 Key Note: Novel Approaches to Drug Design and Development: Case Studies in Molecular Structure, Computation, Ligand-Receptor Interaction and Modelling Rosella Ombrato, Angelini
12:00 Tutorials
13:00 Lunch
15:00 Group Work on Case Studies
18:30 End of Workday


09:00 Recent Computational Trends in Exploring G Protein-Coupled Receptor (GPCR) Ligand Recognition Pathways Stefano Moro, University of Padova
10:00 Key Note: Design of cyclopeptidic drugs Laura Belvisi / Monica Civera, University of Milan
11:00 Rescoring docking results by Molecular Dynamics and Nwat-MMGBSA calculations Alessandro Contini, University of Milan
12:00 Tutorials
13:00 Lunch
14:00 Tutorials or Group Work on Case Studies
17:00 Poster Session II
18:30 Social Reception


09:00 Pitfalls in docking calculations Thomas Exner, Douglas Connect
10:00 Understanding Modes-of-Action from Phenotypic Screens using Cheminformatics and Bioinformatics Approaches Andreas Bender / Lewis Mervin, Cambridge
11:00 Tutorials
13:00 Lunch
14:00 Group Work on Case Studies
17:30 Social Event

FRIDAY, 20 July

09:00 Off-target-based toxicological effects by SPILLO-PBSS Alessandro Di Domizio, SPILLOproject
10:00 Quantum mechanics in the hit-to-lead phase Adam Pecina, Istituto Italiano di Tecnologia, Genoa
11:00 Tutorials
13:00 Lunch
14:00 Group presentations of case studies results
14:45 Awarding of workshop certifications
15:00 End of workshop