Programme

The workshop will be organized to have theoretical lectures in the morning, given by experts, and applicative sessions in the afternoon with pre-prepared tutorials. During the first four days, the participants will be gradually introduced to the building and evaluation of predictive 3-D QSAR models, focusing on the correct and in-depth interpretation of the models themselves to design new bio-active molecules. On the fifth day, participants will have the chance to apply the 3-D QSAR methodologies to their chosen set of molecules to develop their own models that will be presented during the last day afternoon. Therefore, the main objective of the course is to prepare the participant to correctly apply computational methods to develop 3-D QSAR protocols and derive ready-to-use models.

A tentative detailed preliminary program is as follow:

09:00 - 10:00 Registration and welcome reception
10:00 - 10:30 Introduction and overview of the course M. Mladenovic – R. Ragno
10:30 - 11:00 Introductory Lecture Rino Ragno
11:00 - 11:30 Coffee Break
11:30 - 12:00 QSAR: The Linear Free Energy Approach of Hansch anf Other Methods Rino Ragno
12:00 - 12:30 QSAR: Desription of Molecules By Classical Parameters Alexandros Patsilinakos
12:30 - 13:00 QSAR: From MLR to PLS Manuela Sabatino
13:00 - 14:30 Lunch break At Your Hotel
14:30 - 15:00 QSAR: Demonstration Tutorial Rino Ragno
15:00 - 18:00 QSAR: Practical Session on QSAR RCMD Team
20:00 - Welcome Dinner Place to be defined
09:00 - 09:40 Evolution of QSAR: Modern Statistical Methods Alexandros Patsilinakos
09:40 - 10:20 Evolution of QSAR: Modern Parameters in QSAR Boris Furtula
10:20 - 11:00 Evolution of QSAR: Application to Complex Mixtures Manuela Sabatino
11:00 - 11:30 Coffee Break
11:30 - 12:00 Evolution of QSAR: Virtual Screening of Chemical Databases Alexandros Patsilinakos
12:00 - 12:30 Evolution of QSAR: "Title to Be Define" Speaker to Be Defined
12:30 - 13:00 Evolution of QSAR: "Title to Be Define" Speaker to Be Defined
13:00 - 14:30 Lunch break At Your Hotel
14:30 - 15:00 Evolution of QSAR: Tutorial on Advanced QSAR Alexandros Patsilinakos - Manuela Sabatino
15:00 - 18:00 Evolution of QSAR: Computer Practical Session Alexandros Patsilinakos - Manuela Sabatino
18:00 - Dinner At Your Hotel
09:00 - 09:30 From QSAR to 3-D QSAR: Ligand-Based 3-D QSARs Rino Ragno
09:30 - 10:00 From QSAR to 3-D QSAR: Automated Molecular Alignment Manuela Sabatino
10:00 - 10:30 From QSAR to 3-D QSAR: Pharmacophore Alignment Riccardo Martini
10:30 - 11:00 From QSAR to 3-D QSAR: Build a LB 3-D QSAR model Milan Mladenović
11:00 - 11:30 Coffee Break
11:30 - 12:00 From QSAR to 3-D QSAR: Interpretation of LB 3-D QSAR model Milan Mladenović
12:00 - 12:30 From QSAR to 3-D QSAR: Open3DQSAR Milan Mladenović
12:30 - 13:00 From QSAR to 3-D QSAR: The www.3d-qsar.com Portal Rino Ragno
13:00 - 14:30 Lunch break At Your Hotel
14:30 - 16:00 From QSAR to 3-D QSAR: Computer practical session on generation of LB and SB 3-D pharmacophores with LigandScout Riccardo Martini
16:00 - 19:00 From QSAR to 3-D QSAR: Computer practical session on Open3DQSAR and www.3d-qsar.com Portal Milan Mladenović - Rino Ragno
19:00 - Dinner At Your Hotel
Free Day Optional Excursion Trip to Mokra Gora
09:00 - 09:30 Evolution of 3-D QSAR: Structure-Based 3-D QSARs Milan Mladenović
09:30 - 10:00 Evolution of 3-D QSAR: Molecular Docking as Alignment Method Manuela Sabatino
10:00 - 10:30 Evolution of 3-D QSAR: Scoring Functions Alexandros Patsilinakos
10:30 - 11:00 Evolution of 3-D QSAR: Comparative Binding Energy Analisys Rino Ragno
11:00 - 11:30 Coffee Break
11:30 - 12:00 Evolution of 3-D QSAR: Molecular Docking Tutorial with VINA Nevena Stanković
12:00 - 13:00 Evolution of 3-D QSAR: Computer Practical Session on Molecular Docking Tutorial Nevena Stanković
13:00 - 14:30 Lunch break At Your Hotel
14:30 - 15:00 Assignment of Project For Saturday Morning Session Milan Mladenović - Rino Ragno
15:00 - 18:00 Practical Session on the Project Participants
18:00 - Dinner At Your Hotel
09:00 - 10:30 Presentation of results Participants
10:30 - 11:00 Coffee Break
11:00 - 12:30 Presentation of results Participants
12:30 Closing Session Milan Mladenović - Rino Ragno