Artificial Intelligence and Molecular Design
The rapid evolution of AI is transforming the way scientific research is carried out worldwide. In molecular sciences, computational methods such as molecular docking, molecular dynamics simulations, quantum chemical calculations, and machine learning are significantly accelerating the discovery of new drugs, functional materials, catalysts, and sustainable chemical processes. These technologies are reshaping research by reducing development time, lowering costs, and enabling more informed scientific decision-making. AIMD is envisioned as a collaborative research platform where faculty members, researchers, and students from diverse disciplines can work together to address complex scientific challenges through computational innovation in healthcare applications. By integrating expertise from chemistry, engineering, computer science, pharmacy, biotechnology, and data science, the group will foster an environment that encourages creativity, collaboration, and impactful research.INTEREST(S)
Computational Chemistry Molecular Docking & DynamicsAI-Driven Drug DiscoveryChemo informatics & BioinformaticsMolecular Engineering & Catalysis
VISION
To establish AIUB as a globally recognized hub for interdisciplinary research and innovation in artificial intelligence, molecular design, and computational discovery, ultimately evolving into a Center of Excellence that transforms healthcare, sustainable chemistry, advanced materials, and engineering through digital molecular innovation.
MISSION
Conduct frontier research in AI-driven molecular discovery, develop computational methodologies, foster interdisciplinary collaboration, train students and researchers, build national and international partnerships, promote ethical and reproducible science, contribute to national innovation.
Computational Perspectives of the Recent Advances in Molecular Docking for the Discovery of Potential Bioactive Drugs
We aim to develop a master guideline to modern molecular docking techniques, emphasizing the integration of artificial intelligence and machine learning. We will examine and synthesize the foundationa...