Full Text (PDF)
Review Article

Integrated Omics Approaches for Computer-Aided Drug Designing

Prachi Srivastava,, Shrijal Singh, Shraddha Pandey

Author Information

Licence:

Attribution-Non-commercial 4.0 International (CC BY-NC 4.0)

This license enables reusers to distribute, remix, adapt, and build upon the material in any medium or format for noncommercial purposes only, and only so long as attribution is given to the creator. 


International Journal of Neurology and Neurosurgery 17(2):p 136-142, May-August 2025. | DOI: 10.21088/ijnns.0975.0223.17225.9

How Cite This Article:

Shraddha Pandey, Shrijal Singh, Prachi Srivastava. Integrated Omics Approaches for Computer-Aided Drug Designing. International Journal of Neurology and Neurosurgery. 2025; 17(2): 136-142.

Timeline

Received : March 13, 2025         Accepted : May 10, 2025          Published : July 30, 2025

Abstract

Omics technologies and Molecular biology have advanced so quickly that they have completely changed the process of finding and developing new drugs. A thorough understanding of the molecular mechanisms behind diseases can be gained by integrated omics techniques, which include transcriptomics, proteomics, etabolomics, epigenomics, and genomics. Insight about the probable genetic causes of diseases can be gained from genomic data. Combining this data with CADD can help direct the hunt for potential therapeutic targets, particularly in diseases like some types of cancer that have a significant genetic component. Together with Computer-Aided Drug Discovery (CADD) methods, these highdimensional datasets allow to predict chemical activity, find new drug targets, and optimise therapeutic candidates with unprecedented accuracy. Molecular docking and virtual screening for lead development, the use of machine learning for complicated dataset analysis, and the function of multi-omics integration in target identification. Personalised medicine is made possible by the integrated framework, which also speeds up the creation of safe and efficient treatments.


References

  • 1.   Niazi, S. K., & Mariam, Z. (2023). ComputerAided Drug Design and Drug Discovery: A Prospective analysis. Pharmaceuticals, 17(1), 22.
  • 2.   Kore, P. P., Mutha, M. M., Antre, R. V., Oswal, R. J., &Kshirsagar, S. S. (2012). ComputerAided Drug Design: an innovative tool for
  • 3.   Niazi, S.K., & Mariam, Z. (2023c). ComputerAided Drug Design and Drug Discovery: A Prospective analysis. Pharmaceuticals, 17(1), 22.
  • 4.   (2021). Title of the article. Briefings in Bioinformatics, 22(6), bbab339.
  • 5.   Micheel, C.M., Nass, S.J., Omenn, G.S., & Trials, C. O. T. R. O. O. T. F. P. P. O. I. C. (2012, March 23). Omics-Based Clinical Discovery: Science, technology, and applications. Evolution of Translational Omics - NCBI Bookshelf.
  • 6.   Ahrens C.H., Brunner E., Qeli E., Basler K., Aebersold R. Generating and navigating proteome maps using mass spectrometry. Nature Reviews Molecular Cell Biology. 2010; 11(11): 789–801.
  • 7.   Anderson, O.S., Sant, K.E., &Dolinoy, D. C. (2012). Nutrition and epigenetics: an interplay of dietary methyl donors, one-carbon metabolism and DNA methylation. The Journal of Nutritional Biochemistry, 23(8), 853–859.
  • 8.   Robertson, D.G., and U. Frevert. “Metabolomics in Drug Discovery and Development.” Clinical Pharmacology & Therapeutics, vol. 94, no. 5, Oct.
  • 9.   Niazi, Sarfaraz K., and Zamara Mariam. “Computer-Aided Drug Design and Drug Discovery: A Prospective Analysis.” Pharmaceuticals, vol. 17, no. 1, Dec. 2023, p. 22.
  • 10.   Vilar, S.; Uriarte, E.; Santana, L.; Lorberbaum, T.; Hripcsak, G. Predicting drug-drug interactions through drug structural similarities and interaction networks incorporating pharmacokinetics and pharmacodynamics knowledge. J. Cheminformatics 2016, 8, 12.
  • 11.   Aliper, A.; Plis, S.; Artemov, A.; Ulloa, A.; Mamoshina, P.; Zhavoronkov, A. Deep learning applications for predicting pharmacological properties of drugs and drug repurposing using transcriptomic data. Mol. Pharm. 2016, 13, 2524–2530.
  • 12.   Mayr, A.; Klambauer, G.; Unterthiner, T.; Hochreiter, S. DeepTox: Toxicity prediction using deep learning. Front. Environ. Sci. 2016, 3, 80.
  • 13.   Batool, M., Ahmad, B., & Choi, S. (2019). A Structure-Based Drug Discovery Paradigm. International Journal of Molecular Sciences,
  • 14.   (Cramer et al., 1988; Randic, 1995; Schuur et al., 1996; Bravi et al., 1997; Hemmer et al., 1999; Pearlman and Smith, 1999; Hong et al., 2008; Roberto Todeschini, 2010).
  • 15.   Thompson, M.A. (2004). Techniques in computer-aided drug design. Bioorganic & Medicinal Chemistry, 12, 3101-3110
  • 16.   Adcock, S.A., & McCammon, J.A. (2006). Molecular dynamics: Survey of methods for simulating the activity of proteins. Chemical Reviews, 106, 1589-1615.
  • 17.   Molecular Modeling of Proteins, 2008, Volume 443 ISBN: 978-1-58829-864-5Garrett M. Morris, Marguerita Lim-Wilby
  • 18.   Willett, P. (2006). Virtual screening using molecular docking. Drug Discovery Today: Technologies, 3, 229-234.
  • 19.   Campbell McInnes, Virtual screening strategies in drug discovery, Current Opinion in Chemical Biology, Volume 11, Issue 5,2007, Pages 494-502, ISSN 1367-5931.
  • 20.   Hansch, C., & Leo, A. (1995). Exploring QSAR: Hydrophobic, electronic, and steric constants. ACS Professional Reference Book.
  • 21.   Verma, J., Khedkar, V.M., & Coutinho, E.C. (2010). 3D-QSAR in drug design-a review. Current topics in medicinal chemistry, 10(1), 95-115.
  • 22.   Prajapat, P., Agarwal, S., &Talesara, G. L. (2017). Significance of computer aided drug design and 3D QSAR in modern drug discovery. J Med Org Chem, 1(1), 1.
  • 23.   Chun Meng Song, Shen Jean Lim, Joo Chuan Tong, Recent advances in computer-aided drug design, Briefings in Bioinformatics, Volume 10, Issue 5, September 2009, Pages 579–591.
  • 24.   Singh R.S., Angra V., Singh A., Masih G.D., Medhi B. Integrative omics - An arsenal for drug discovery. Indian J Pharmacol. 2022 Jan-Feb; 54(1): 1-6. doi: 10.4103/ijp.ijp_53_22. PMID: 35343200; PMCID: PMC9012413.
  • 25.   Naithani Utkarsha, Guleria Vandana . Title= Integrative computational approaches for discovery and evaluation of lead compound for drug design Journal=Frontiers in Drug Discovery Volume=4 Year=2024 U R L = h t t p s : / / w w w . f r o n t i e r s i n . o r g / journals/drug-discovery/articles/10.3389/
  • 26.   Misra, B.B., Langefeld, C., Olivier, M., & Cox, L. A. (2019). Integrated omics: tools, advances and future approaches. Journal of Molecular Endocrinology,

Data Sharing Statement

There are no additional data available. All raw data and code are available upon request.

Funding

This research received no funding.

Author Contributions

All authors contributed significantly to the work and approve its publication.

Ethics Declaration

This article does not involve any human or animal subjects, and therefore does not require ethics approval.

Acknowledgements

We would like to express our gratitude to the patients, their families, and all those who have contributed to this study.

Conflicts of Interest

No conflicts of interest.


About this article


Cite this article

Shraddha Pandey, Shrijal Singh, Prachi Srivastava. Integrated Omics Approaches for Computer-Aided Drug Designing. International Journal of Neurology and Neurosurgery. 2025; 17(2): 136-142.


Licence:

Attribution-Non-commercial 4.0 International (CC BY-NC 4.0)

This license enables reusers to distribute, remix, adapt, and build upon the material in any medium or format for noncommercial purposes only, and only so long as attribution is given to the creator. 


Received Accepted Published
March 13, 2025 May 10, 2025 July 30, 2025

DOI: 10.21088/ijnns.0975.0223.17225.9

Keywords

CADDOmics techniquesMolecular docking

Article Level Metrics

Last Updated

Thursday 18 June 2026, 04:21:24 (IST)


977

Accesses

5
226
00

Citations


NA
NA
NA

Download citation


Article Keywords


Keyword Highlighting

Highlight selected keywords in the article text.


Timeline


Received March 13, 2025
Accepted May 10, 2025
Published July 30, 2025

licence


Attribution-Non-commercial 4.0 International (CC BY-NC 4.0)

This license enables reusers to distribute, remix, adapt, and build upon the material in any medium or format for noncommercial purposes only, and only so long as attribution is given to the creator. 


Access this article



Share