The parameters used were taken from the example provided with the Multiconf-DOCK distribution, except that no restriction was placed on the number of generated conformations and the energy cutoff was set to 50 kcal/mol (as used for Confab).
MOLA automates several tasks including: ligand preparation, docking jobs distribution and results analysis.
In this area, Ross and Jayaraman (2008) studied location planning for the cross docks and distribution centers in supply chains.
First, we continue the study of location planning for the cross-dock and distribution center supply chain network design problem.
A good separation was obtained for the medians of docking score distribution for actives versus inactives confirming that the actives are enriched.
This paper addresses an evaluation of new heuristics solution procedures for the location of cross-docks and distribution centers in supply chain network design.
The model is characterized by multiple product families, a central manufacturing plant site, multiple cross-docking and distribution center sites, and retail outlets which demand multiple units of several commodities.
We employed ligand-based drug design strategies such as pharmacophore searching and analysis, molecular docking, absorption, distribution, metabolism, excretion and toxicity (ADMETox) properties filtering, and molecular dynamics to select potential molecules to become non-ATP competitive inhibitors of the mTOR complex.
After computational docking, the distribution of calculated binding energies suggests that, statistically the flat compounds from Set 2 fit more snugly on the flat surfaces of Aβ16 21 fibers than those with diverse shapes in Set 1.
Statistical analysis was performed with R using a Mann–Whitney test [66] on the active and inactive docking score distributions of each target.
"They have replaced jobs in declining industries with lower skilled, more routinised jobs, swapping cotton mills for call centres and dock yards for distribution sheds.
