The list of confirmed speakers and the title of their presentations is provided below:
- Prof. Dr. Michael Gilson (University of California – San Diego, USA)
Title: Entropy-Enthalpy Compensation and Transduction: Insights from Molecular Simulations
Summary: I will focus on theoretical and computational studies of the role of entropy in molecular recognition. This talk will focus primarily on the extraction of information about solute and solvent entropy from molecular dynamics simulations, and the resulting insights into changes in entropy and energy in molecular recognition, with potential implications for the interpretations of calorimetric data.
- Prof. Dr. David P. Remeta (Rutgers University, USA)
Title: Biothermodynamics in drug discovery
- Prof. Dr. Conceição A. Minetti (Rutgers University, USA)
Title: The role of Isothermal Titration Calorimetry in ligand-protein interaction
- Prof. Dr. Andrei Leitão (IQSC, USP)*
Title: Discovery of anticancer compounds: a computational and cell-based screening viewpoint
*Prof. Luiz Juliano Neto (UNIFESP, Brazil) could not attend the meeting.
- Dr. Peter Kenny (NEQUIMED, USP, Brazil)
Title: Key aspects of the Fragment-Based Drug Discovery strategy
- Dr. Kesley M. G. Oliveira (Cristalia, Brazil)
Title: API development considerations in drug discovery and development
Summary: The development of new chemical entities necessarily dependent on the supply of these molecules at different stages of project and, therefore, the manufacturing process and how it is controlled are so important in this context as the physicochemical and biological properties of molecules. Inappropriate considerations about the relevance of this issue can derail a drug discovery campaign. Many R&D efforts are spent on defining the parameters and process conditions that will overcome the challenges of producing multi-kilogram in addition to satisfying the requirements of regulatory agencies. This presentation intends to address some of these aspects.
- Prof. Dr. Antonio Carlos Bender Burtoloso (IQSC, USP, Brazil)
Title: Diversity-Oriented Approaches for the Synthesis of Indolizidine Alkaloids and Icetexane diterpenes
Confirmed speakers for the invited oral presentation:
- Dr. Helton Wiggers (IFSC, USP, Brazil)
Title: Design of diguanilate cyclases inhibitors involved in the formation of bacterial biofilms
- Milene Nóbrega (IQSC, USP, Brazil)
Title: Cytotoxicity of a new amphiphilic chlorine for Photodynamic Therapy
- Daniel Gedder (UFLA, Brazil)
Title: Docking studies of modified dipeptides as ACE inhibitors