Homology modeling in drug discovery: Overview, current applications, and future perspectives

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MUHAMMED M. T. , Aki-Yalcin E.

CHEMICAL BIOLOGY & DRUG DESIGN, vol.93, no.1, pp.12-20, 2019 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Review
  • Volume: 93 Issue: 1
  • Publication Date: 2019
  • Doi Number: 10.1111/cbdd.13388
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.12-20
  • Keywords: 3D structure, current application, drug discovery, homology modeling, structure prediction, STRUCTURE PREDICTION, MOLECULAR DOCKING, PROTEIN MODELS, HIGH-ACCURACY, BINDING-SITE, IDENTIFICATION, DESIGN, RECOGNITION, DYNAMICS, GAP
  • Süleyman Demirel University Affiliated: Yes


Homology modeling is one of the computational structure prediction methods that are used to determine protein 3D structure from its amino acid sequence. It is considered to be the most accurate of the computational structure prediction methods. It consists of multiple steps that are straightforward and easy to apply. There are many tools and servers that are used for homology modeling. There is no single modeling program or server which is superior in every aspect to others. Since the functionality of the model depends on the quality of the generated protein 3D structure, maximizing the quality of homology modeling is crucial. Homology modeling has many applications in the drug discovery process. Since drugs interact with receptors that consist mainly of proteins, protein 3D structure determination, and thus homology modeling is important in drug discovery. Accordingly, there has been the clarification of protein interactions using 3D structures of proteins that are built with homology modeling. This contributes to the identification of novel drug candidates. Homology modeling plays an important role in making drug discovery faster, easier, cheaper, and more practical. As new modeling methods and combinations are introduced, the scope of its applications widens.