Query solutions

SPLICE - a program to assemble partial query solutions from three-dimensional database searches into novel ligands. 

Ho, C.M.W. and Marshall. G.R. (1993) SPLICE a program to assemble partial query solutions from three-dimensional database searches into novel ligands. Journal of Computer-Aided Molecular Design, 7. 623-647. 

C. M. Ho and G. R. Marshall, J. Comput-Aided Mol. Desig, 7, 623 (1993). SPLICE A Program to Assemble Partial Query Solutions from Three-Dimensional Database Searches into Novel Ligands. 

Swain and Eddy have queried the wide applicability of the S l and Sif2 mechanisms and favored a push-pull termolecular process for the reaction of pyridine with methyl bromide in benzene solution for example, they have suggested that the effects observed on the addition of methanol, phenol, p-nitrophenol, and mercuric bromide to the reaction mixture can be explained by an intermediate of type 168. ... 

Demonstrate (refer to earlier demo) that user IDs are unique (cannot be deleted or redundant). If a user ID has been inactivated, can it be reactivated Would these actions be audit trailed If reactivation is not possible, how would a new user ID for a returning employee be linked to the past ID so all records created or signed by an individual could be queried (Does the system provide a technical solution, or would this be handled by a procedure ) Demonstrate controls include such configurable parameters as ... 

If a case is found that matches the user s query closely, this is used to provide appropriate advice. If, on the other hand, there is no case that matches the problem presented by the user sufficiently closely, the system can try to modify a case that is present in the library to bring it into line with the user s query in what is known as structural adaptation, or it may be able to create a new solution using as a starting point a similar case from the past (derivational adaptation). 

A new Loan must be created whenever a Loanableltem is handed over to a BookHolder. But there may be different subclasses of Loan, depending on the details of the period, and on different kinds of Items and Holders. Techniques, such as double-dispatching, can be used to distribute the decision across all the classes on which it depends. Instead, a more maintainable solution is to centralize the decision making and leave that item to make relevant queries of the other classes ... 

STATISTICA StatSoft Provides a comprehensive and integrated set of tools and solutions for data visualization, graphical data analysis, visual data mining, visual querying (http //www.statsoft.com/unique-features/statistica-general-overview/)... 

For quantification (e.g. prediction of concentration in a solution), the solution is easy objects should be placed alternately in the training, query and (where there are sufficient objects) validation sets, ensuring that the objects with the lowest and highest value in the target being predicted are in the training set. 

The shared-pool suppliers, as seen in Table 2 below, are capable of providing 70,000-450,000+ compounds each from stock, generally as dry powder/dry film or as solutions in DMSO (from cherry-picked selections or pre-plated sets). The cost of these libraries is relatively low, allowing discovery scientists the opportunity to screen a large number of structurally and pharmacophorically diverse compounds easily and cheaply. By screening a relevant subset from the compounds offered, the user often can use the hits as the basis for structure queries in sourcing analogues for... 

Some attempts to employ much less rigorous empirical schemes in the estimation of the electronic distribution for the considered structure and its correlation with spectral parameters such as chemical shifts were suggested by Bangov. The charge densities of each candidate structure may be calculated by a fast empirical scheme based on either full or partial equalization of orbital or atomicelectronegativity and further correlated with the chemical shifts from the spectrum of the query structure. The structure providing the best correlation is considered to be the correct solution for the unknown compound. However, this approach, as subsequently discussed, also yields rather vague results. 

Review with the owner his operating procedure, include corrosive elements anticipated query him in detail. Determine low and high temperatures anticipated and their duration. Thermal shock is or may be an important factor. Review the type of cleaning to be used, water-hot, cold, steaming. The type of cleaning agents and solutions or solvents can be a factor. 

HazardExpert estimates and takes into account the octanol/water partition coefficient (usually abbreviated to log P or logKow) and pKa of the query compound. The octanol-water partition coefficient is a surrogate for partition between water and fatty biological membranes, which has implications for transport of a chemical to its site of action and its capacity to bind at, or interact with, the site. The pKa, a measure of acidity, indicates the readiness of the compound to ionize in solution, which can have a big influence on partition into membranes, since retention of the ionized form in the aqueous phase is likely to be favored. More recently modules that make use of predictions from ANN have been added to the software package available with HazardExpert. 

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