Artificial Intelligence in Drug Discovery and Development

This book provides a comprehensive exploration of how artificial intelligence (AI) is transforming every stage of drug discovery and development—from the initial identification of drug targets to clinical trials and regulatory approval. The book delves into how AI is used to screen chemical compounds, predict toxicity, personalize treatment plans, and even discover new uses for existing drugs. Each chapter presents real-world case studies, current research trends, and the challenges of integrating AI into traditional drug pipelines, including data quality, ethical concerns, and regulatory hurdles. Written for researchers, students, healthcare professionals, and industry leaders, this book combines cutting-edge scientific insights with practical applications.

Khalid Shaikh is the founder and CEO of Prognica Labs, a healthtech company. Prognica Labs is focused on revolutionizing the healthcare sector through artificial intelligence and advanced analytics, particularly in the early detection of diseases. His work is centered around leveraging technology to improve patient outcomes, reduce healthcare costs, and make advanced diagnostic tools more accessible to a broader population. Khalid Shaikh is serial entrepreneur, researcher, author, and business strategist. He is also a member of HBR Advisory Council and has received numerous awards for his innovations and contribution in healthcare and public health. In addition to his professional commitments, he also gives back to the aspiring entrepreneur community by serving as an advisor and mentor. He has published and lectured extensively on healthcare performance improvement, digitalization, and innovation. 

Dr. Rohit Thanki is a Senior AI Researcher and Data Scientist with over fifteen years of academic and industry research experience, and more than eight years specifically focused on AI-powered medical technologies. He is currently based in Wolfsburg, Germany, where he develops and leads regulatory-compliant AI solutions for healthcare diagnostics, medical image analysis, and clinical decision support. His work spans multiple domains including cancer diagnostics, orthopaedic rehabilitation, signal processing, and Software as a Medical Device (SaMD) development. Dr. Thanki has held key positions in AI R&D leadership, including as Head of Research and Development at Prognica Labs in Dubai, where he spearheaded AI-based breast cancer screening technologies, and as a Senior Data Scientist at KRiAN GmbH in Germany, focusing on AI for orthopaedic diagnostics & rehabilitation. His work involves the end-to-end development of machine learning and computer vision models, including their validation under international regulatory frameworks such as CE marking, ISO 13485, and ISO 62304. In addition to his industrial roles, he serves as an active academic supervisor, currently guiding Ph.D. research in AI and medical imaging, and mentoring thesis projects at German and Indian universities. An accomplished author and researcher, Dr. Thanki has published over 100 Scopus-indexed research papers and more than 50 articles in Web of Science–indexed journals. He has also written or co-authored over 25 academic books with leading publishers such as Springer Nature, CRC Press, and Elsevier. His books cover key areas, including AI in cancer diagnosis, medical image security, the Internet of Medical Things (IoMT), and explainable AI in medicine. Several of his publications are part of prestigious Springer series including SpringerBriefs in Electrical and Computer Engineering, Signals and Communication Technology, and Biomedical Engineering. His contributions have been widely recognized: he was honored with the Transformational Leadership Award in 2021 (Dubai) for the best deployment of machine learning in healthcare, and he has received multiple Best Paper awards in international conferences. As a recognized thought leader, Dr. Thanki has delivered expert talks and keynote lectures at institutions and international events on topics such as medical image AI, clinical NLP, and SaMD development. He also actively serves as a session chair and technical committee member in global conferences. Dr. Thanki is a Senior Member of IEEE, a member of the German Society for Artificial Intelligence in Medicine, and the German AI Association. He serves on the editorial boards of BMC Digital Health and Humanities and Social Sciences Communications (Springer Nature) and is a frequent reviewer for top-tier journals such as IEEE Transactions on Biomedical and Health Informatics, Elsevier’s Computers in Biology and Medicine, and Springer’s Artificial Intelligence Review. With his deep understanding of both technical AI development and global regulatory landscapes, Dr. Rohit Thanki is uniquely positioned to guide innovators and professionals through the complexities of medical technology (MedTech) compliance. His work bridges science, technology, regulation, and practice, making him an authoritative voice for this practical guide to navigating the MedTech regulatory maze. 

Affaan Shaikh is the Founder and CEO of Neuratia Labs, an AI-powered neurotechnology company. With a background in robotics and automation engineering, he specializes in developing innovative solutions that integrate artificial intelligence with neuroscience to enhance brain health and cognitive performance. His expertise spans multiple domains, including AI engineering, neuroscience, and software development. He has contributed to projects focusing on real-time fatigue detection, brainwave monitoring, and cognitive enhancement tools applicable in sectors such as healthcare, aviation, law enforcement, and elderly care.