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The hybrid scoring function in AutoDock Vina is a combination of empirical and knowledge-based functions.
The knowledge-based functions also account satisfactorily for the measured free energies of DNA-polyamide association in solution and the observed sites of polyamide binding on nucleosomal DNA.
Thus, our knowledge-based functions provide approximate but essential relationships between amino acid sequences and protein structures, and are useful for finding novel sequences that are foldable into a given target structure.
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Compared to the previous two types of scoring functions, knowledge-based scoring functions hold a good balance between accuracy and speed.
In general, we focus on knowledge-based scoring functions based on well established statistical potentials.
Other models, such as MC-Fold (Parisien and Major 2008), use knowledge-based energy functions extracted from the known PDB structures.
Knowledge-based scoring functions may additionally or exclusively use other types of interaction quantities that are parameterized using training set(s) to fit the data (for review see: [6, 7]).
FARNA/FARFAR (Das and Baker 2007; Das et al. 2010) models RNA 3D structures by assembling of short fragments (1 3 nucleotides) from a single crystal structure via a Monte Carlo procedure guided by a knowledge-based energy function that encodes base-stacking and base-pairing potentials.
In the work by Li et al. two different scoring functions, an empirical scoring function (ICM) and a knowledge-based scoring function (PMF), were employed for consensus scoring, leading to a clear enhancement in hit-rates.
In recent years knowledge-based scoring functions have been evolved.
However, a weakness of knowledge-based scoring functions is that it is still training set-dependent.
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