Ligand-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

21 Scopus citations

Abstract

In this chapter, a brief introduction to ligand-based methodologies employed for designing of drug has been described. Generally, ligand-based approach for drug designing (LB-CADD) technique is employed when biological target structure is not known and hence, this technique is considered as an ancillary approach for the drug designing. The theoretical basis of ligand-based approach involves quantitative structure–activity relationships (QSAR) and biomolecular docking studies. Like molecular descriptors, molecular fingerprint, similarity searches, similarity networks and off-target predictions. Finally, a brief description of the present work is given.

Original languageEnglish
Title of host publicationSpringerBriefs in Computer Science
PublisherSpringer
Pages11-19
Number of pages9
Edition9783319757315
DOIs
StatePublished - 1 Jan 2018
Externally publishedYes

Publication series

NameSpringerBriefs in Computer Science
Number9783319757315
Volume0
ISSN (Print)2191-5768
ISSN (Electronic)2191-5776

Keywords

  • 2D or 3D structure
  • LB-CADD
  • Molecular descriptors
  • Molecular fingerprint
  • QSAR

ASJC Scopus subject areas

  • General Computer Science

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