AI & Drug Discovery Resource Directory
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1) AI & ML Training Programs
1A Online Courses & Certifications
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​MIT Sloan: Artificial Intelligence in Pharma and Biotech
EMBL-EBI: Machine Learning in Drug Discovery
Coursera: AI for Medicine Specialization
Cloud; Drug Discovery by Google
Enjoy Algorithms: Drug Discovery Training
Kaggle Drug Discovery for Beginners
Insilico Medicine's Drug Target Identification Course
Udemy : Drug Discovery AI Training
Udemy: Accelerated Drug Discovery AI Training
Coursera: Drug Discovery AI Training
University of Florida PHA 6241: Introduction to Artificial Intelligence
AI in Drug Discovery and Clinical Trials Tonex Training
Schrödinger Learning Center AI for Computational Chemistry & Molecular Docking
DeepChem (Open-Source Library for AI in Chemistry) ​​
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​​​1B Workshops & Conferences (upcoming Boston November 2025)
​AI Drug Discovery & Development Summit – Boston, USA
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2) AI Platforms & Tools for Drug Discovery
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2A AI-Driven Drug Discovery Platforms
Insilico Medicine - drug discovery, biomarker development, and aging research
Exscientia - AI and Drug Discovery
Iktos - AI and Drug Discovery De Nuovo drugs
​Schrödinger's LiveDesign Learning Module
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2B. Open-Source AI Frameworks for Drug Discovery
Protenix - biomolecular interactions- alphafold3
Chai-1 via Neurosnap -similar to AlphaFold3 for predicting protein-ligand
ParaSurf predicts antibody-antigen binding sites
Nvidia: Virtual Screening Pipeline
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3) Key Databases for Drug Discovery Research
Chemical & Molecular Databases
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Proteins / Genomics
Clinical & Biomedical Data
OMIM (Online Mendelian Inheritance in Man)
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4) Suggested Review Reading Materials
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Artificial Intelligence in Drug Development
Published in Nature Medicine, this review explores the state-of-the-art applications of AI in small-molecule drug development since 2019.
Link: https://www.nature.com/articles/s41591-024-03434-4​ -
Artificial Intelligence in Drug Discovery and Development
This comprehensive review highlights the impactful use of AI in various areas of the pharmaceutical sector, including drug discovery, development, and repurposing.
Link: https://pmc.ncbi.nlm.nih.gov/articles/PMC7577280/​ -
Use of Artificial Intelligence in Drug Development
Published in JAMA Network Open, this cross-sectional study investigates the scope and breadth of AI use in drug development.
Link: https://jamanetwork.com/journals/jamanetworkopen/fullarticle/2819343​ -
Artificial Intelligence for Drug Discovery: Are We There Yet?
This review discusses the use of AI in the three pillars of drug discovery: diseases, targets, and therapeutic modalities, with a focus on small-molecule drugs.
Link: https://www.annualreviews.org/doi/10.1146/annurev-pharmtox-040323-040828​ -
Explainable Artificial Intelligence for Drug Discovery and Development: A Comprehensive Survey
This survey provides an overview of current state-of-the-art explainable AI techniques in drug discovery, addressing challenges and limitations.
Link: https://arxiv.org/abs/2309.12177​ -
Artificial Intelligence Enhances Drug Discovery and Development
This article discusses how booming AI tools are revolutionizing nearly every stage of the drug discovery process, indicating substantial potential to transform the speed and economics of drug development.
Link: https://academic.oup.com/nsr/article/11/3/nwad303/7453682​ -
Harnessing Artificial Intelligence in Drug Discovery and Development
This article explores how AI is being utilized to analyze vast datasets of clinical and molecular data, revealing unexpected efficacies of certain drugs against unrelated diseases.
Link: https://www.accc-cancer.org/acccbuzz/blog-post-template/accc-buzz/2024/12/20/harnessing-artificial-intelligence-in-drug-discovery-and-development​ -
The Role of AI in Drug Discovery: Challenges, Opportunities, and Strategies
This review highlights the potential of AI in drug discovery and provides insights into the challenges and opportunities for realizing its potential in this field.
Link: https://arxiv.org/abs/2212.08104​ -
Artificial Intelligence in Drug Discovery: Applications and Techniques
This survey provides an overview of AI applications in drug discovery, discussing relevant AI techniques, model architectures, and learning paradigms.
Link: https://arxiv.org/abs/2106.05386​ -
Artificial Intelligence and Machine Learning in Drug Development
This special issue welcomes papers on AI/ML applications in various aspects of drug development, including target identification, protein networks, and drug-target complex characterization.
Link: https://www.mdpi.com/journal/ijms/special_issues/AI_ML_Drug_Development -
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