The SAMPL4 host-guest blind prediction challenge: an overview.

ABSTRACT: Prospective validation of methods for computing binding affinities can help assess their predictive power and thus set reasonable expectations for their performance in drug design applications. Supramolecular host-guest systems are excellent model systems for testing such affinity prediction methods, because their small size and limited conformational flexibility, relative to proteins, allows higher throughput and better numerical convergence. The SAMPL4 prediction challenge therefore included a series of host-guest systems, based on two hosts, cucurbit[7]uril and octa-acid. Binding affinities in aqueous solution were measured experimentally for a total of 23 guest molecules. Participants submitted 35 sets of computational predictions for these host-guest systems, based on methods ranging

SUBMITTER: Muddana HS 

PROVIDER: S-EPMC4053502 | biostudies-literature | 2014 Apr

REPOSITORIES: biostudies-literature