Plenary Lecture 15

 

Title: Impacting drug discovery with computational chemistry: n
ext generation methods and ideas


Dr. José Duca

Novartis Institutes for BioMedical Research
 

 

Lecture Summary: We have created a new paradigm to explore solutions to two of the most relevant uncertainties in drug discovery: the structure-energy and the in vitro-in vivo relationships. Our novel approaches rely on first principles and imply the need to re-think and re-learn structure-based drug design and its application to drug discovery. The talk will exemplify several aspects of this new approach and its application to real-world examples covering the use of kinetics, dynamic modeling, solvation and flexibility.