Small molecule docking predicts the interaction of a small molecule ligand with a protein at atomic-detail accuracy including position and conformation the ligand but also conformational changes of the protein upon ligand binding. While successful in the majority of cases, docking algorithms including RosettaLigand fail in some cases to predict the correct protein/ligand complex structure. In t...

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...

This paper studies multiple cross-dockings where the loads are transferred from origins (suppliers) to destinations (customers) through cross-docking facilities. Products are no longer stored in intermediate depots and incoming shipments are consolidated based on customer demands and immediately delivered to them to their destinations. In this paper, each cross-docking has a covering radius tha...

The rapidly growing number of theoretically predicted protein structures requires robust methods that can utilize low-quality receptor structures as targets for ligand docking. Typically, docking accuracy falls off dramatically when apo or modeled receptors are used in docking experiments. Low-resolution ligand docking techniques have been developed to deal with structural inaccuracies in predi...

objective(s):in recent years, the chemistry of tetrazolo[5',1':2,3][1,3,4]thiadiazepino [7,6-b]quinolines have received considerable attention owing to their synthetic and effective biological importance which exhibits a wide variety of biological activity. as the inhibitor of aldose reductase, the aforementioned compounds may have implication in preventing complications of diabetes. ...

UNLABELLED Sliding Box Docking is a program that manages simulations of ligand docking at different defined positions of a three-dimensional DNA structure. The procedure is similar to inverse docking, which is a method that performs docking simulations of a single ligand in the active sites of different targets. Sliding Box Docking manages docking simulations of one ligand into a box that slide...

Molecular docking is the most commonly used technique in the modern drug discovery process where computational approaches involving docking algorithms are used to dock small molecules into macromolecular target structures. Over the recent years several evaluation studies have been reported by independent scientists comparing the performance of the docking programs by using default 'black box' p...

Vacuole inheritance in yeast involves the formation of tubular and vesicular "segregation structures" which migrate into the bud and fuse there to establish the daughter cell vacuole. Vacuole fusion has been reconstituted in vitro and may be used as a model for an NSF-dependent reaction of priming, docking, and fusion. We have developed biochemical and microscopic assays for the docking step of...

histone deacetylase inhibitors have gained a great deal of attention recently for the treatment of cancers and inflammatory diseases. so design of new inhibitors is of great importance in pharmaceutical industries and labs. creating pharmacophor models in order to design new molecules or search a library for finding lead compounds is of great interest. this approach reduces the overall cost ass...