Quick Guideline for Computational Drug Design (Revised Edition)

3D Structure Prediction

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

Pp: 21-56 (36)

DOI: 10.2174/9789814998697121010007

* (Excluding Mailing and Handling)


“The proteins having similar sequences may have a similar structure” is the philosophy of sequences prediction techniques. The 3D structures have structural and functional importance for drug designing. Homology modeling, threading, and ab initio approaches are the computational techniques to predict the 3D structure of the proteins for further studies. In this chapter, we will precisely elaborate on numerous tools of 3D structure prediction.

Keywords: ab initio, Homology modeling, I-Tasser, MODELLER, Structure prediction, Threading.

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