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Presented by Talib Shamim, Akanksha Gupta United Institute of Pharmacy, Naini Prayagraj

The document discusses the transformative impact of computational and AI-driven methods on drug discovery, highlighting the advantages of AI over traditional approaches, such as faster screening and better prediction accuracy. It outlines current advancements, including AlphaFold's ability to predict protein structures, and emphasizes the integration of AI in various applications like target identification and personalized medicine. The conclusion stresses the need for improved data quality and collaboration between AI and human expertise to overcome challenges in the field.

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7 views11 pages

Presented by Talib Shamim, Akanksha Gupta United Institute of Pharmacy, Naini Prayagraj

The document discusses the transformative impact of computational and AI-driven methods on drug discovery, highlighting the advantages of AI over traditional approaches, such as faster screening and better prediction accuracy. It outlines current advancements, including AlphaFold's ability to predict protein structures, and emphasizes the integration of AI in various applications like target identification and personalized medicine. The conclusion stresses the need for improved data quality and collaboration between AI and human expertise to overcome challenges in the field.

Uploaded by

talib mini militians
Copyright
© All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd

COMPUTATIONAL

AND AI-DRIVEN
DRUG DISCOVERY
ABSTRACT ID:MCHSR/ICET-

DDD/2026/471

PRESENTED BY
TALIB SHAMIM*,AKANKSHA GUPTA
U N I T E D I N S T I T U TW WEW . ROE AFL L Y GPR EHA T A RMACY,
[Link]

NAINI PRAYAGRAJ
INDEX
Content:

Introduction to Drug Discovery


Computational Methods
AI in Drug Discovery
Current Advancements
Applications
Improvements & Future Scope

⸻
Traditional vs AI
Drug Discovery
Traditional:
Slow and expensive
High failure rate

AI-based:
Data-driven
Faster screening
Better prediction accuracy
Computational Drug
Discovery
Molecular modeling
QSAR (Quantitative Structure-Activity Relationship)
Virtual screening
Molecular docking

These methods reduce experimental workload


Role of AI
Machine Learning → pattern recognition
Deep Learning → complex predictions
Graph Neural Networks → molecular structure analysis
Generative AI → new molecule creation AI shifts discovery from empirical → predictive
science
Current
Advancements
AlphaFold predicts protein 3D structure accurately:

AlphaFold is an advanced AI system developed by DeepMind


It predicts the 3D structure of proteins from their amino acid sequence
Solves the long-standing problem in biology known as the protein folding problem

Helps identify drug targets quickly


AI-designed drugs entering clinical trials

👉 Fact:

AlphaFold revolutionized biology & drug design


29+ AI-designed drugs reached human trials by 2025
Applications
Target identification
Lead compound discovery
Toxicity prediction (ADMET)
Drug repurposing
Personalized medicine

👉 AI integrates:

Genomics
Proteomics
Big data
How to Improve AI Drug
Discovery
•Use better quality datasets
•Integration of multi-omics data
•Improve model accuracy & validation
•Combine AI + human expertise
•Use self-driving labs & automation
•Ethical AI & regulatory approval

USE AI AGENTS + ROBOTICS FOR AUTOMATED DRUG


DISCOVERY LABS
Conclusion
AI is transforming drug discovery into a faster, smarter process
Reduces cost, time, and failure rate
Still challenges:
Data quality
Clinical validation
Future:
Fully automated drug discovery systems

AI will not replace scientists, but scientists using AI will


replace those who don’t.”
Thank You
TALIB SHAMIM

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