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Copy file name to clipboardExpand all lines: structure/alignment.md
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@@ -235,20 +235,20 @@ The idea remains unchanged: perform **all-to-all pairwise alignments** of the st
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the multiple residue equivalencies (EQRs) to minimize a score function that depends on the inter-residue
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distances.
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Although the main idea is the same as in the original algorithm, some details of the implementation have
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been changed in the BioJava version. They are described in the main class, but as a summary:
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However, some details of the implementation have been changed in the BioJava version.
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They are described in the main class, as a summary:
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1. It accepts **any pairwise alignment** algorithm (instead of being attached to CE), so any
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of the algorithms described before is suitable for generating a seed for optimization. Note that
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this property allows *non-topological* and *flexible* multiple structure alignments, always restricted
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by the pairwise alignment algorithm limitations.
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2. The **moves** in the Monte Carlo optimization have been simplified to 3, instead of 4.
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2. The **moves** in the Monte Carlo optimization have been simplified to 3.
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3. A **new move** to insert and delete individual gaps has been added.
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4. The scoring function has been modified to a **continuous** function, maintaining the properties that the authors described.
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5. The **probability function** is normalized in synchronization with the optimization progression, to improce the convergence into a score maximum after some random exploration of the multidimensiona space.
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5. The **probability function** is normalized in synchronization with the optimization progression, to improve the convergence into a maximum score after some random exploration of the multidimensional alignment space.
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The algorithm performs similarly to other multiple structure alignment algorithms for most protein families.
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The parameters both for the pairwise aligner and the MC optimization can have an impact on the final result. There is not a unique set of parameters, because they usually depend on the specific case. Thus, trying some parameter combinations, keeping in mind the effect they produce in the score function, is a good practice when doing structure alignments.
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The parameters both for the pairwise aligner and the MC optimization can have an impact on the final result. There is not a unique set of parameters, because they usually depend on the specific use case. Thus, trying some parameter combinations, keeping in mind the effect they produce in the score function, is a good practice when doing any structure alignment.
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