Docking challenge: protein sampling and molecular docking performance.

ABSTRACT: Computational tools are essential in the drug design process, especially in order to take advantage of the increasing numbers of solved X-ray and NMR protein-ligand structures. Nowadays, molecular docking methods are routinely used for prediction of protein-ligand interactions and to aid in selecting potent molecules as a part of virtual screening of large databases. The improvements and advances in computational capacity in the past decade have allowed for further developments in molecular docking algorithms to address more complicated aspects such as protein flexibility. The effects of incorporation of active site water molecules and implicit or explicit solvation of the binding site are other relevant issues to be addressed in the docking procedures. Using the right docking algorithm at

SUBMITTER: Elokely KM 

PROVIDER: S-EPMC3755091 | biostudies-literature | 2013 Aug

REPOSITORIES: biostudies-literature