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Due to significant advances in Deep Learning and related areas, artificial intelligence methods are increasingly utilised in drug discovery to tackle challenges that have hitherto been difficult to solve, such as predicting properties, designing molecules, and optimising synthetic routes. Artificial Intelligence in Drug Discovery comprehensively covers artificial intelligence and machine learning tools and techniques; covering specific challenges such as learning from chemical data, designing new molecular structures, predictive modelling in both ligand and structure-space, synthesis planning, and molecular simulations. The book tackles real-world challenges in drug discovery ensuring context of application is preserved and disseminated by world leaders in the field.