FTFlex: accounting for binding site flexibility to improve fragment-based identification of druggable hot spots.

ABSTRACT:

Unlabelled

Computational solvent mapping finds binding hot spots, determines their druggability and provides information for drug design. While mapping of a ligand-bound structure yields more accurate results, usually the apo structure serves as the starting point in design. The FTFlex algorithm, implemented as a server, can modify an apo structure to yield mapping results that are similar to those of the respective bound structure. Thus, FTFlex is an extension of our FTMap server, which only considers rigid structures. FTFlex identifies flexible residues within the binding site and determines alternative conformations using a rotamer library. In cases where the mapping results of the apo structure were in poor agreement with those of the bound structure, FTFlex was able to yield a

SUBMITTER: Grove LE 

PROVIDER: S-EPMC3634182 | biostudies-literature | 2013 May

REPOSITORIES: biostudies-literature