Artificial Intelligence in Drug Discovery:Applications and Techniques

Jianyuan Deng, Zhibo Yang, Dimitris Samaras, Fusheng Wang

Artificial intelligence has transformed the practice of drug discovery in the past decade. Various artificial intelligence techniques have been used in a wide range of applications. In this perspective, we present major applications of AI in drug discovery and discuss the relevant AI techniques, covering most recent progress in AI-driven drug discovery. We expect that the perspective will serve as a guide for researchers who are interested in working at this intersected area of artificial intelligence and drug discovery. We also provide a GitHub repository summarizing the surveyed papers as a learning resource, which will be regularly updated.

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