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In the design of experiments for estimating statistical models, optimal designs allow parameters to be estimated without bias and with minimum variance. A non-optimal design requires a greater number of experimental runs to estimate the parameters with the same precision as an optimal design. In practical terms, optimal experiments can reduce ...
In the field of computational chemistry, energy minimization (also called energy optimization, geometry minimization, or geometry optimization) is the process of finding an arrangement in space of a collection of atoms where, according to some computational model of chemical bonding, the net inter-atomic force on each atom is acceptably close to zero and the position on the potential energy ...
The main idea of RSM is to use a sequence of designed experiments to obtain an optimal response. Box and Wilson suggest using a second-degree polynomial model to do this. They acknowledge that this model is only an approximation, but they use it because such a model is easy to estimate and apply, even when little is known about the process.
To determine the optimum time spent on a behavior, one can make a graph showing how benefits and costs change with behavior. Optimality is defined as the point where the difference between benefits and costs for a behavior is maximized, which can be done by graphing the benefits and costs on the y-axis and a measure of the behavior on the x-axis.
Global optimization is a branch of operations research, applied mathematics, and numerical analysis that attempts to find the global minima or maxima of a function or a set of functions on a given set.
For oral drugs, a LogP value comprised between 2 and 3 is often considered optimal to achieve a compromise between permeability and first-pass clearance. LiPE allows capturing both values in a single parameter, and empirical evidence suggest that quality drug candidates have a high LiPE (>6); this value corresponds to a compound with a pIC 50 ...
Electrical potential surface of paracetamol showing polar areas in red and blue. The polar surface area (PSA) or topological polar surface area (TPSA) of a molecule is defined as the surface sum over all polar atoms or molecules, primarily oxygen and nitrogen, also including their attached hydrogen atoms.
The goal is then to find for some instance x an optimal solution, that is, a feasible solution y with (,) = {(, ′): ′ ()}. For each combinatorial optimization problem, there is a corresponding decision problem that asks whether there is a feasible solution for some particular measure m 0 .