Sérgio F. Sousa (BioSIM) presented a webinar entitled “Computational Chemistry in Drug Research” last Tuesday, November 17th, 2020.
This webinar was part of the Drug Research Webinar Series organized by the FinPharmaNet, Finland, for the students of the Doctoral Programme in Drug Research at the University of Helsinki.
Computational chemistry is a branch of chemistry that employs computer simulations to address chemical problems. In particular, it uses methods of theoretical chemistry incorporated into specialized computer programs to calculate structures and properties of molecules and to simulate chemical processes. Within drug discovery, several computational chemistry methods are nowadays routinely used at different levels. Popular examples include protein-ligand docking, virtual screening, molecular dynamics simulations, and hybrid quantum mechanical/molecular mechanics methods.
This lecture covered some of these methods by showing the basic principles associated and their potential of application in different settings in the drug discovery world illustrated through real-case scenarios. Strengths and weaknesses of the different alternatives were presented, together with the expected evolution of the field for the next years.