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In this work, we developed an in-silico target fishing procedure to identify a possible target for this class of compounds based on shape similarity, inverse docking procedure and consensus score rank-by-rank.
The results of target fishing followed by homology modeling and docking studies suggest that these chalcone compounds could act in Leishmania because of their interaction with cysteine proteases, such as procathepsin L. Finally, we have provided structural recommendations for designing new antileishmanial chalcones.
Figure 7 outlines the target fishing workflow.
Numerous computational strategies for target fishing have been published.
Hence, the computationally intensive 3D similarity based target fishing is required.
In this study, we try to address the target fishing problem from the 'big data' perspective.
Similar(26)
This may be either unwanted by-catch or target fish.
China Tuna's target fish stocks, Bigeye and Yellowfin tuna, are both in decline.
Drift nets spread lethal curtains tens of miles long killing indiscriminately, taking turtles, whales and dolphins alongside the target fish.
Three different fish habitat enhancement methods were evaluated by calculating the WUA for the target fish in the study channel.
Although they usually involve the displacement of fisheries, their design rarely takes into account the effect of displacing that fishery on the target fish population.
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