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:
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 |
3d Qsar software, free download Pc
Qsar free download. The Chemistry Development Kit The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics an. An open-source software aimed at high-throughput chemometric analysis of molecular interaction fields. Paolo Tosco, Thomas Balle b. Zebra gx420d drivers for mac. A Department of Drug Science and Technology, University of Turin, via Pietro Giuria 9, 10125 Torino, Italy.
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 |
Qsar Tutorial
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 |
Qsar Pdf
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 |
3d Qsar software, free download Free
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 |