Quick Guideline for Computational Drug Design (Revised Edition)

Protein 3D Structure Assessment, Evaluation, and Validation

Author(s): Sheikh Arslan Sehgal*, Rana Adnan Tahir and Muhammad Waqas

Pp: 57-72 (16)

DOI: 10.2174/9789814998697121010008

* (Excluding Mailing and Handling)


The computational prediction of the protein 3D structures involves mathematical modeling techniques based on statistical terms that are why the resultant structures may have some structural issues related to β-sheets, α-helices, non-structural loops, amino acid chain angles, and backbone psi, phi bond angles that pose potential energy constraints in the structure. The validation of the computationally predicted structure is mandatory, which compares different parameters of the protein 3D structure with that of experimentally available protein structures. Here, in this chapter, we will discuss the evaluation procedure of the 3D structures for their accuracy and physio-chemistry by numerous available tools.

Keywords: Anolea, Errat, Molprobity, PDBsum, Rampage, Structure evaluation.

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