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Side-chain positioning is a central component of homology modeling and protein design. A simple solution is introduced by assuming a fixed backbone and discretizing the amino acid side-chain conformations into energetically favorable rotamers. For each possible combination of rotamers, an energy function is used to evaluate its fitness for the target conformation. While constructing complete energy...
Receptor-based virtual screening becomes more and more important in novel leads design in pharmaceutical industry. However, virtual screening technology is not mature enough and still growing with the dynamic development of related technology and science. So a flexible way to organize multiple biological algorithms and distributed chemical databases to fulfill virtual screening process is in great...
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