Structural Biology

Biography

Biography: Ihosvany Camps

Abstract

The   molecular docking   is the most used technique to  theoretically study  ligand-receptor interactions . The goal of the tal k is to present the evolution and fundamental aspects behind the molecular docking together with other  computational modelling  methods capable of giving better information about the ligand-protein interactions than simple docking and ligands with  better     binding energy    . In the first part of the talk, the types of docking (rigid-rigid, rigid-flexible and flexible-flexible) together with its different methods of im plementation (mainly    Monte Carlo   ,   Genetic Algorism   an  d Ant Colony Optimization) are analyzed side-by-side with other techniques like full complex optimization,   quantum mechanic   polarized ligand docking and fragment molecular orbital. The use and meaning of evaluation fun ctions (score functions) is discussed together with the softwares were they are implemented and they possible relationship with experimental variables. The second part of the talk is dedicated to different methods used to generate new ligands with better interaction (binding) energy to specific targets. Such techniques include   fragment-based drug design   and  de novo design . These techniques generate libraries with thousands of molecules that should be filtered using  criteria likes the Tanimoto coefficient of similarity toge ther with ADME (adsorption, distribution, metabolism, excretion) descriptors in order to obtain better drug candidates. We acknowledge financial support of FAPEMIG.