Protein endothiapepsin

In the work of Aqvist et al., a was taken to be 0.5, which has an approximate theoretical basis. No firm theoretical framework has yet been worked out to guide the choice of 7, so this parameter was treated as an empirical parameter. Promising results for the binding energies of a number of inhibitors to the protein endothiapepsin were obtained by these authors. This... 

Table 1 Correlations of binding affinity prediction for seven published knowledge-based scoring functions for the PMF validation sets of 77 protein-ligand complexes (all) which consist of five classes [47] 16 serine protease (Ser), 15 metalloprotease (Met), 18 L-arabinose binding protein (L-ara), 11 endothiapepsin (End), and 17 diverse protein-ligand complexes (Oth)... 

In this paper, we treat various molecular similarity problems through the study of six different families of molecules, as already detailed in the literature. The selected families are the TOMI and DFKi elastase ligands [26-29], inhibitors of endothiapepsins [16, 20, 30], trypsins [16, 18, 31, 32], thermolysins [16, 17, 30-32], human rhinovirus HRV14 [16, 18, 32], and of p38 mitogen-activated proteins (MAP) [18, 32]. 

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