Protein-Ligand Blind Docking Using QuickVina-W With Inter-Process Spatio-Temporal Integration.

ABSTRACT: "Virtual Screening" is a common step of in silico drug design, where researchers screen a large library of small molecules (ligands) for interesting hits, in a process known as "Docking". However, docking is a computationally intensive and time-consuming process, usually restricted to small size binding sites (pockets) and small number of interacting residues. When the target site is not known (blind docking), researchers split the docking box into multiple boxes, or repeat the search several times using different seeds, and then merge the results manually. Otherwise, the search time becomes impractically long. In this research, we studied the relation between the search progression and Average Sum of Proximity relative Frequencies (ASoF) of searching threads, which is closely related to t

SUBMITTER: Hassan NM 

PROVIDER: S-EPMC5684369 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature