Structure-based approach for in-silico drug designing

Aman Chandra Kaushik, Ajay Kumar, Shiv Bharadwaj, Ravi Chaudhary, Shakti Sahi

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

1 Scopus citations


In recent years, research area of structure-based drug design is a rising field that has been used to achieve many successes. Structure-based computer-aided drug design (SB-CADD) depends on the ability to determine and analyse the 3D structures of the target of interest. In other words, a prerequisite for the SB-CADD approach can be defined based on molecule’s ability to interrelate with a specific ligand, that can be a chemical species or biomolecule such as protein, and a desired biological activity based on its ability to favourably interact at a binding site on the selected target. This purposed that the molecules sharing those favourable interactions will reflect the similar biological effects. Therefore, novel ligands can be predicted and concluded by careful analysis of a protein’s binding site. Also, structure-based approach for drug designing allows a rapid selection of potential ligands from different and large compound libraries that can be later validated through modelling/simulation and visualization techniques.

Original languageEnglish
Title of host publicationSpringerBriefs in Computer Science
Number of pages5
StatePublished - 1 Jan 2018
Externally publishedYes

Publication series

NameSpringerBriefs in Computer Science
ISSN (Print)2191-5768
ISSN (Electronic)2191-5776


  • 3D structures
  • Modelling/simulation and visualization techniques
  • Protein’s binding site

ASJC Scopus subject areas

  • General Computer Science


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