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  Authors

Mr. Shreyash ChangdevJagtap,Mr. Vivek Fakira Dengale,Miss. Sakshi Ganesh Dalvi,Miss. Nikita Dattatray Vaidya

  Keywords

Artificial Intelligence (AI), Machine Learning (ML), Deep Learning (DL), Drug Discovery, Medicinal Chemistry, QSAR/QSPR, Virtual Screening, ADMET Prediction, De novo Molecular Design, Synthetic Route Planning, Active Learning

  Abstract


Abstract :- Artificial intelligence (AI), particularly machine learning (ML) and deep learning (DL), has become a transformative force in drug discovery and medicinal chemistry. Unlike traditional rule-based or physics-driven models, ML techniques learn directly from large datasets, enabling efficient prediction, optimization, and design of chemical structures. Early applications of AI in drug discovery mainly involved quantitative structure-activity/property relationship (QSAR/QSPR) models, which were limited by linear assumptions and sparse data. Recent advances in computing power, algorithm development, and the availability of large chemical databases such as ChEMBL have significantly expanded AI capabilities. Today, AI is widely applied in QSAR modeling, virtual screening, ADMET and toxicity prediction, and bioactivity assessment across drug development pipelines. Generative models, including recurrent neural networks and variational autoencoders, support de novo molecular design by creating novel compounds with desired properties. AI has also improved synthetic route planning through deep learning-based retrosynthesis, producing efficient and practical synthesis pathways. Additionally, active learning enhances the design-make-test cycle by reducing experimental redundancy and cost. Despite challenges related to data quality, interpretability, reproducibility, and extrapolation beyond known chemical space, AI functions best as a supportive tool that complements human expertise. Overall, AI is becoming an essential component of modern pharmaceutical research and drug development.

  IJCRT's Publication Details

  Unique Identification Number - IJCRT25A1316

  Paper ID - 299644

  Author type - Indian Author

  Page Number(s) - i875-i884

  Pubished in - Volume 13 | Issue 12 | December 2025

  DOI (Digital Object Identifier) -   

  No Of Downloads - 32

  Author Country - India, 443001, Buldhana , Buldhana , 443001, Pharmacy All

  Publisher Name - IJPUBLICATION | www.ijcrt.org | ISSN : 2320-2882

  E-ISSN Number - 2320-2882

  Published Paper PDF : - http://www.ijcrt.org/papers/IJCRT25A1316

  Published Paper URL: : - http://ijcrt.org/viewfull.php?&p_id=IJCRT25A1316

  Published Paper PDF Downlaod: - download.php?file=IJCRT25A1316

  Cite this article

Mr. Shreyash ChangdevJagtap,Mr. Vivek Fakira Dengale,Miss. Sakshi Ganesh Dalvi,Miss. Nikita Dattatray Vaidya,   "Role Of Artificial Inteligence (AI) In Drug Discovery : Current Trends and Future Perspectives", International Journal of Creative Research Thoughts (IJCRT), ISSN:2320-2882, Volume.13, Issue 12, pp.i875-i884, December 2025, Available at :http://www.ijcrt.org/papers/IJCRT25A1316.pdf

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