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This presentation provides a comprehensive overview of molecular docking, focusing on its core concepts and pivotal role in drug discovery, emphasising the inhibition of IMPDH2 protein. It delves into methodology, including protein preparation, optimisation of Penicacid derivatives, and selection of suitable docking engines. Results highlight binding affinity comparisons and notable interactions, underscoring the importance of hydrogen bonds and superior binding of Penicacid G. Concluding...