Role of computer-aided drug design in modern drug discovery

Stephani Joy Y. Macalino, Vijayakumar Gosu, Sunhye Hong, Sun Choi

Research output: Contribution to journalReview articlepeer-review

468 Scopus citations


Drug discovery utilizes chemical biology and computational drug design approaches for the efficient identification and optimization of lead compounds. Chemical biology is mostly involved in the elucidation of the biological function of a target and the mechanism of action of a chemical modulator. On the other hand, computer-aided drug design makes use of the structural knowledge of either the target (structure-based) or known ligands with bioactivity (ligand-based) to facilitate the determination of promising candidate drugs. Various virtual screening techniques are now being used by both pharmaceutical companies and academic research groups to reduce the cost and time required for the discovery of a potent drug. Despite the rapid advances in these methods, continuous improvements are critical for future drug discovery tools. Advantages presented by structure-based and ligand-based drug design suggest that their complementary use, as well as their integration with experimental routines, has a powerful impact on rational drug design. In this article, we give an overview of the current computational drug design and their application in integrated rational drug development to aid in the progress of drug discovery research.

Original languageEnglish
Pages (from-to)1686-1701
Number of pages16
JournalArchives of Pharmacal Research
Issue number9
StatePublished - 22 Sep 2015

Bibliographical note

Publisher Copyright:
© 2015 The Pharmaceutical Society of Korea.


  • Computer-aided drug design
  • Pharmacophore
  • QSAR
  • Virtual screening


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