DMM-PBSA: A New HADDOCK Scoring Function for Protein-Peptide Docking.

ABSTRACT: Molecular-docking programs coupled with suitable scoring functions are now established and very useful tools enabling computational chemists to rapidly screen large chemical databases and thereby to identify promising candidate compounds for further experimental processing. In a broader scenario, predicting binding affinity is one of the most critical and challenging components of computer-aided structure-based drug design. The development of a molecular docking scoring function which in principle could combine both features, namely ranking putative poses and predicting complex affinity, would be of paramount importance. Here, we systematically investigated the performance of the MM-PBSA approach, using two different Poisson-Boltzmann solvers (APBS and DelPhi), in the currently rising fiel

SUBMITTER: Spiliotopoulos D 

PROVIDER: S-EPMC5006095 | biostudies-literature | 2016

REPOSITORIES: biostudies-literature