Adding detail to models used in drug-design

Christopher Woods

University of Southampton

Computational models are increasingly finding use in rational drug
design. However the models typically use a simple representation of
reality. This presentation will review some of the research being
conducted at the University of Southampton that aims to add a little
extra detail to commonly used models. The first half of the
presentation will review the need to account for protein flexibility
during docking simulations. The second half of the presentation will
then look at the problem of representing the effects of water, and
deciding whether or not individual water molecules are tightly bound,
and thus worth including explicitly during a docking run.