By integrating molecular docking and network analysis, network efficiency, network flux and their combination can quantitatively describe the inhibitory effects of compounds.
Open image in new window Fig. 1 Demonstration of a cross-docking network.
Results show that proposed algorithm demonstrates effective and efficient solutions to reduce the total transportation costs in cross-docking network design.
This paper addresses the transportation problem of cross-docking network design where products are transferred from suppliers to customers through cross-docking centers without storing them for a long time.
By integrating molecular docking and network analysis, the dose response relationships of 5 compounds against LPS-induced PGE2 production were evaluated and the predictions agreed well with experimental results.
In summary, we developed a model that combines multi-target docking and network efficiency calculation for the predictions of the potency of ligands with reasonable accuracy.
Some authors have studied cross-docking as a network and considered cross-docks in a supply chain system that cross-docks location and customer allocations are decision variables (Jayaraman and Ross 2003; Mousavi et al. 2014; Ross and Jayaraman 2008; Seyedhoseini et al. 2015).
In this paper, RyR2 is studied through docking and elastic network model (ENM) computations.
Also, a biological network-based multi-target computational estimation scheme was used for screening anticoagulant activity of a series of argatroban intermediates and eight natural products based on affinity predictions from their multi-target docking scores and network efficiency analysis [ 76].
For example, we have used beta-version Scoria functions to create large-scale lipid-bilayer models [13], to construct small-molecules models with improved predicted binding affinities [2, 11], to measure MD-sampled binding-pocket shapes and volumes [4, 14], and to develop neural-network docking scoring functions [3, 7, 15], among other applications [5, 6, 8 10].
The e-Boris Bikes will be introduced to hilly Muswell Hill in Haringey some time next year, with a self-contained network of docking stations separate from the current bike hire system.
