Sentence examples for fragment approach from inspiring English sources
The fragment approach was then used to analyze and understand the binding specificities of the nine ligands.
A comparison has been made of the properties obtained through simulation with those predicted by the fragment approach alone, which, however, gives only average properties.
A method combining the Monte Carlo technique and the simple fragment approach has been developed for simulating network formation in amine-catalysed epoxy-anhydride systems.
These include approaches that can be very useful at a very early stage in the discovery process, such as ab initio design or the fragment approach.
Our results demonstrate that the adopted receptor fragment approach represents an efficient methodology for selecting new molecules as lead structures specific for the receptor target.
The fragment approach has been successfully used in all first generation expert systems based on 1D NMR spectra only.
There are two types of fragment approaches: the constructionist approach (Hansch and Leo, 1979; Meylan and Howard, 1995) and the reductionist approach.
In the fragment approaches, a molecular structure is divided into fragments (atom or larger functional groups), and values of each atom or group are summed together to give the estimate of one environmental parameter.
Several methods in both RNA and protein structure prediction use knowledge-based fragment approaches, most notably FARNA and Rosetta (Simons et al., 1997), these methods search for similar fragments at the sequence level to inform the structure prediction.
Dubey et al. [87] applied supramolecular synthon based fragments approach [72] to study polymorphism of orcinol:4,4′-bipyridine co-crystals and showed the transferability of multipole parameters of O − H…N synthon in the polymorphic forms of the studied compound.
Electron density features derived with the supramolecular synthon based fragments approach (SBFA), were compared to experimentally obtained values and showed a very good agreement, except for some discrepancies in monopole parameters.
