Cover Image, Volume 34, Issue 14


original image

Molecular footprints, which encode interaction energy patterns (maps) between a ligand and its target, can be useful for rational drug design as reported by Trent Balius, William Allen, Sudipto Mukherjee, and Robert Rizzo on page 1226. Strong overlap between footprints indicates similar interaction signatures and can be used to prioritize compounds from virtual screening or guide de novo design. The cover shows a small molecule constructed to mimic the footprint pattern made by four key sidechains on the native substrate, which binds the viral fusion protein HIVgp41.