The Linear Interaction Energy (LIE) method has been used to predict binding affinities for compounds with similar structures. Is it possible to use it for predicting binding affinities for a set of diverse structures as well?Using molecular docking, molecular dynamics simulations and the LIE method we try to predict the binding affinity for a diverse set of ligands to cyclooxygenase-1.

Aspirin or Ibuprofen? Predicting binding affinities of a diverse set of ligands   to COX-1

243rd National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.