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We constructed a human PXR (hPXR) pharmacophore model based on known structural information of compounds that activate PXR.
To achieve a tool more suitable for regulatory purposes, a mutagenicity classifier has been arranged integrating two different techniques: a machine learning algorithm from the Support Vector Machines (SVM) collection, to build an early model with the best statistical accuracy, then an ad hoc expert system based on known structural alerts (SAs), tailored to refine its predictions.
These computations are often based on known structural data, and the interpretation of the electronic structures usually involves the comparison of computed and experimentally observed spectroscopic data and/or reactivities.
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Structural classification of proteins (SCOP), is a database that classifies all proteins based on known structure, function and sequence (Murzin et al., 2005).
Designing self-assembling RNA ring structures based on known 3D structural elements connected via linker helices is a challenging task due to the immense number of motif combinations, many of which do not lead to ring-closure.
Sequences were aligned initially using Clustal X [ 55] and then adjusted manually based on known secondary structural features of the predicted longin domain.
A compound neighborhood (NBH) approach was developed for potency prediction of VCs based on known potencies of structural analogs, as illustrated in Figure 2. A qualifying NBH consists of two known active compounds that contain the key and value fragment of a given VC, respectively (D and G in Figure 2a), and a third active compound (E) that consists of the key of D and value of G.
However, based on known variations in the structural composition, responses were reported separately for 1 4 Grades, 5 7 Grades and 8 10 Grades.
Based on these known structural details the cTF, one unit was modelled in its blocked and closed states.
Based on known effects of DZN and Se on the bone and other organs already mentioned above we focused on detailed structural analysis of exposed bones in animal model.
It is based on known information.
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