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ZENODO
Article . 2026
License: CC BY
Data sources: ZENODO
ZENODO
Article . 2026
License: CC BY
Data sources: Datacite
ZENODO
Article . 2026
License: CC BY
Data sources: Datacite
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ARTIFICIAL INTELLIGENCE AND MACHINE LEARNING IN DRUG DESIGN AND DISCOVERY: A COMPREHENSIVE ANALYSIS

Authors: *1Sachin Panth, 3Poonam Kashyap, 2Deepak Baghel, 1Poonam Kaimaiyan, 3Deepsingh Bhadouriya;

ARTIFICIAL INTELLIGENCE AND MACHINE LEARNING IN DRUG DESIGN AND DISCOVERY: A COMPREHENSIVE ANALYSIS

Abstract

Artificial intelligence (AI) and machine learning (ML) are transforming pharmaceutical research and drug development. This review highlights the application of AI across the drug discovery pipeline, including multiomics data analysis, target identification, protein structure prediction, virtual screening, de novo drug design, retrosynthesis, ADMET prediction, and clinical trial optimization. Advanced deep learning models such as graph neural networks, transformers, and diffusion models have significantly improved molecular representation, interaction prediction, and novel compound generation. The integration of emerging approaches like federated learning and quantum machine learning is also discussed, particularly for overcoming data-sharing and computational limitations. Clinical examples of AI-designed drugs are examined to illustrate both successes and challenges in translating computational predictions into real-world outcomes. Despite substantial progress, issues such as model interpretability, data bias, and regulatory concerns remain critical barriers. Overall, AI is rapidly becoming a central driver of precision medicine by enhancing efficiency, reducing costs, and improving success rates in drug discovery. However, interdisciplinary collaboration and responsible governance frameworks are essential to fully realize its potential and ensure safe and effective implementation in pharmaceutical development.

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    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
Green