Does a more precise chemical description of protein-ligand complexes lead to more accurate prediction of binding affinity?

ABSTRACT: Predicting the binding affinities of large sets of diverse molecules against a range of macromolecular targets is an extremely challenging task. The scoring functions that attempt such computational prediction are essential for exploiting and analyzing the outputs of docking, which is in turn an important tool in problems such as structure-based drug design. Classical scoring functions assume a predetermined theory-inspired functional form for the relationship between the variables that describe an experimentally determined or modeled structure of a protein-ligand complex and its binding affinity. The inherent problem of this approach is in the difficulty of explicitly modeling the various contributions of intermolecular interactions to binding affinity. New scoring functions based on mach

SUBMITTER: Ballester PJ 

PROVIDER: S-EPMC3966527 | biostudies-literature | 2014 Mar

REPOSITORIES: biostudies-literature