Structure-Based Drug Design and Molecular Docking

Structure-Based Drug Design and Molecular Docking is a cornerstone session in modern drug discovery that focuses on the use of three-dimensional structural information of biological targets to design and optimize drug candidates. This approach leverages crystallographic, cryo-EM, or NMR-derived protein structures to guide the identification of small molecules that can interact specifically and effectively with target sites. Molecular docking plays a key role by predicting the preferred orientation and binding affinity of these molecules within the active site of the target. This session delves into the latest advances in docking algorithms, scoring functions, and validation techniques, as well as their applications in hit identification, lead optimization, and virtual screening. Case studies illustrating the successful application of structure-based methods in designing inhibitors for kinases, GPCRs, and viral enzymes will be featured. Emphasis will also be placed on challenges such as protein flexibility, water-mediated interactions, and the integration of molecular dynamics simulations for more accurate predictions.
Recent Advances in Molecular Docking Algorithms
Scoring Functions: Accuracy, Challenges, and Improvements
Structure-Guided Drug Design Using X-ray, NMR, and Cryo-EM Data
Virtual Screening for Hit Identification and Lead Optimization

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