This talk is concerned with computational strategies devised with drug design in mind.
Some fundamental stages of rational drug design are addressed, namely the atomic level
understanding on disease-related enzymatic mechanisms and inhibition, computational
alanine-scanning mutagenesis of protein-protein interfacial residues, which can be a very
important process for drug design since protein-protein interactions form the basis for most
biological processes and molecular docking using total flexibility of ligand and receptor,
which can all be regarded as a pre-requisite to any attempt to rationally design new, better
Back to Workshop I: Design of Drugs and Chemicals that Influence Biology