We have developed a computational method that predicts the positions of active compounds, making it possible to increase activity as a fragment evolution strategy. We refer to the positions of these compounds as the active position. When an active fragment compound is found, the following lead generation process is performed, primarily to increase activity. In the current method, to predict the...

in today’s competitive word, it is so important to offer a new way in the cycle of production and supply by which the maximum efficiency will be achieved. the problem of applying cross-docking operations in logistics and supply chain network design, as a new and applicable approach, has attracted much attention in both academic and industrial areas. the matter making this strategy be highly wel...

cross docking is a logistic strategy that plays the role of a middle knot in distribution network in the provision process. in logistic part, inventory holding is considered as an important matter in managing costs. not only cross docking reduces the inventory holding cost, but it also reduces the cost of collecting received orders, transportation and duration of sending. the products, which ar...

in a supply chain, cross-docking is one of the most innovative systems for ameliorating the operational performance at distribution centers. cross-docking is a logistics strategy in which freight is unloaded from inbound trucks and (almost) directly loaded into outbound trucks, with little or no storage in between, thus no inventory remains at the distribution center. in this paper, we consider...

Cross-docking is a distribution strategy that enables the consolidation of less-thantruckload shipments into full truckloads without long-term storage. Due to the absence of a storage buffer inside a cross-dock, local and network-wide cross-docking operations need to be carefully synchronized. This paper proposes a framework specifying the interdependencies between different cross-docking probl...

A strategy for the synthesis of covalent organic frameworks with open docking sites is developed. The docking sites are ordered on the channel walls and structurally predesignable for meeting various types of noncovalent interactions, thus opening a way towards designing supramolecular materials based on crystalline porous organic frameworks.

BACKGROUND An important prerequisite for computational structure-based drug design is prediction of the structures of ligand-protein complexes that have not yet been experimentally determined by X-ray crystallography or NMR. For this task, docking of rigid ligands is inadequate because it assumes knowledge of the conformation of the bound ligand. Docking of flexible ligands would be desirable, ...

Protein kinase B (PKB/AKT) is an attractive therapeutic target in anticancer drug development. We have recently identified by docking-based virtual screening a low micromolar AKT-2 inhibitor. Additionally, the virtual screening hit represents a novel AKT-2 inhibitor scaffold. In this work, we discuss a structure-based design strategy toward the optimization of this hit. Following this strategy ...